From c55bac16e83ffeb403d8eb9228f1bf9701e23ebf Mon Sep 17 00:00:00 2001 From: Frank Date: Sat, 22 Jun 2019 20:46:06 +0200 Subject: [PATCH 001/107] PredictionTrackerBasePairProb layout --- autotools-init.sh | 0 src/IntaRNA/Makefile.am | 2 + src/IntaRNA/PredictionTracker.h | 21 +- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 209 ++++++++++++++++++ src/IntaRNA/PredictionTrackerBasePairProb.h | 151 +++++++++++++ src/IntaRNA/PredictionTrackerHub.h | 22 ++ src/IntaRNA/PredictorMfeEns.cpp | 11 + src/IntaRNA/PredictorMfeEns.h | 6 + src/IntaRNA/PredictorMfeEns2d.cpp | 2 + src/bin/CommandLineParsing.cpp | 16 +- src/bin/CommandLineParsing.h | 2 + 11 files changed, 436 insertions(+), 6 deletions(-) mode change 100644 => 100755 autotools-init.sh create mode 100644 src/IntaRNA/PredictionTrackerBasePairProb.cpp create mode 100644 src/IntaRNA/PredictionTrackerBasePairProb.h diff --git a/autotools-init.sh b/autotools-init.sh old mode 100644 new mode 100755 diff --git a/src/IntaRNA/Makefile.am b/src/IntaRNA/Makefile.am index 5f78c9cb..c7ee90a3 100644 --- a/src/IntaRNA/Makefile.am +++ b/src/IntaRNA/Makefile.am @@ -57,6 +57,7 @@ libIntaRNA_a_HEADERS = \ PredictionTrackerSpotProb.h \ PredictionTrackerSpotProbAll.h \ PredictionTrackerProfileSpotProb.h \ + PredictionTrackerBasePairProb.h \ Predictor.h \ PredictorMfe.h \ PredictorMfeSeedOnly.h \ @@ -118,6 +119,7 @@ libIntaRNA_a_SOURCES = \ PredictionTrackerSpotProb.cpp \ PredictionTrackerSpotProbAll.cpp \ PredictionTrackerProfileSpotProb.cpp \ + PredictionTrackerBasePairProb.cpp \ PredictorMfe.cpp \ PredictorMfeSeedOnly.cpp \ PredictorMfe2d.cpp \ diff --git a/src/IntaRNA/PredictionTracker.h b/src/IntaRNA/PredictionTracker.h index 2bab2328..7a22658d 100644 --- a/src/IntaRNA/PredictionTracker.h +++ b/src/IntaRNA/PredictionTracker.h @@ -11,6 +11,7 @@ namespace IntaRNA { * Generic interface to track prediction progress of Predictor instances. * */ +class PredictorMfeEns; class PredictionTracker { @@ -43,9 +44,16 @@ class PredictionTracker , const E_type energy ) = 0; -}; - + /** + * Updates the probability information. + * + * @param predictor the predictor providing the probability information + */ + virtual + void + updateZ( const PredictorMfeEns *predictor ); +}; /////////////////////////////////////////////////////////////////////////// @@ -63,6 +71,15 @@ PredictionTracker::~PredictionTracker() /////////////////////////////////////////////////////////////////////////// +inline +void +PredictionTracker::updateZ( const PredictorMfeEns *predictor ) +{ + // override in PredictionTrackers +} + +/////////////////////////////////////////////////////////////////////////// + } // namespace diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp new file mode 100644 index 00000000..3ac3c4cd --- /dev/null +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -0,0 +1,209 @@ + +#include "IntaRNA/PredictionTrackerBasePairProb.h" +#include "IntaRNA/PredictorMfeEns.h" + +#include +#include + +namespace IntaRNA { + +////////////////////////////////////////////////////////////////////// + +PredictionTrackerBasePairProb:: +PredictionTrackerBasePairProb( + const InteractionEnergy & energy + , const std::string & outStreamName + ) + : PredictionTracker() + , energy(energy) + , outStream(NULL) + , deleteOutStream(true) + , overallZ(0.0) +{ + // open stream + if (!outStreamName.empty()) { + outStream = newOutputStream( outStreamName ); + if (outStream == NULL) { + throw std::runtime_error("PredictionTrackerBasePairProb() : could not open output stream '"+outStreamName+"' for writing"); + } + } + + LOG(DEBUG) << "Hello Tracker"; +} + +////////////////////////////////////////////////////////////////////// + +PredictionTrackerBasePairProb:: +PredictionTrackerBasePairProb( + const InteractionEnergy & energy + , std::ostream & outStream + ) + : PredictionTracker() + , energy(energy) + , outStream(&outStream) + , deleteOutStream(false) + , overallZ(0.0) +{ +} + +////////////////////////////////////////////////////////////////////// + +PredictionTrackerBasePairProb:: +~PredictionTrackerBasePairProb() +{ + // write probabilities to streams + + /* + + // overall structure probability + size_t key = generateMapKey(i1, j1, i2, j2); + StructureProb sProb; + sProb.i1 = i1; + sProb.j1 = j1; + sProb.i2 = i2; + sProb.j2 = j2; + sProb.prob = (Z_partitions[key].partZ * energy.getBoltzmannWeight( energy.getE(i1,j1,i2,j2,E_type(0)) )) / overallZ; + structureProbs[key] = sProb; + + // last seen partition + size_t i1last = i1; + size_t j1last = j1; + size_t i2last = i2; + size_t j2last = j2; + size_t lastKey = key; + + // compute structure probabilities + for (size_t l1 = j1+1; l1 --> i1;) { + for (size_t l2 = j2+1; l2 --> i2;) { + for (size_t k1 = i1; k1 <= l1; k1++) { + for (size_t k2 = i2; k2 <= l2; k2++) { + // check if hybrid partition available + key = generateMapKey(k1, l1, k2, l2); + + // compute probability and update last seen + computeStructureProb(k1, l1, k2, l2, i1last, j1last, i2last, j2last, key, lastKey); + i1last = k1; + j1last = l1; + i2last = k2; + j2last = l2; + lastKey = key; + } + } + } + } + + for (std::unordered_map::const_iterator it = structureProbs.begin(); it != structureProbs.end(); ++it) + { + if (it->second.i1 == it->second.j1 && it->second.i2 == it->second.j2) { + LOG(DEBUG) << it->second.i1 << ":" << it->second.j1 << ":" << it->second.i2 << ":" << it->second.j2 << " = " << it->second.prob; + } + } + */ + + (*outStream) << "stuff" << "\n"; + + outStream->flush(); + + if (deleteOutStream) { + // clean up if file pointers were created in constructor + deleteOutputStream( outStream ); + } +} + +////////////////////////////////////////////////////////////////////// + +void +PredictionTrackerBasePairProb:: +updateOptimumCalled( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , const E_type curE + ) +{ +} + +////////////////////////////////////////////////////////////////////// + +void +PredictionTrackerBasePairProb:: +updateZ( const PredictorMfeEns * predictor ) +{ + LOG(DEBUG) << predictor->getOverallZ(); + /* + // update overallZ + overallZ += partZ * energy.getBoltzmannWeight( energy.getE(i1,j1,i2,j2,E_type(0)) ); + + // store partial hybridZ + size_t key = generateMapKey(i1, j1, i2, j2); + if ( Z_partitions.find(key) == Z_partitions.end() ) { + // create new entry + ZPartition zPartition; + zPartition.i1 = i1; + zPartition.j1 = j1; + zPartition.i2 = i2; + zPartition.j2 = j2; + zPartition.partZ = partZ; + Z_partitions[key] = zPartition; + } else { + // update entry + ZPartition & zPartition = Z_partitions[key]; + zPartition.partZ += partZ; + } + */ +} + +//////////////////////////////////////////////////////////////////////////// + +size_t +PredictionTrackerBasePairProb:: +generateMapKey( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 ) +{ + size_t maxLength = std::max(energy.getAccessibility1().getMaxLength(), energy.getAccessibility2().getMaxLength()); + size_t key = 0; + key += i1; + key += j1 * pow(maxLength, 1); + key += i2 * pow(maxLength, 2); + key += j2 * pow(maxLength, 3); + return key; +} + +//////////////////////////////////////////////////////////////////////////// + +void +PredictionTrackerBasePairProb:: +computeStructureProb( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , const size_t i1last, const size_t j1last + , const size_t i2last, const size_t j2last, const size_t key, const size_t lastKey ) +{ + Z_type partZ = 0; + Z_type partZprime = 0; + if ( Z_partitions.find(key) != Z_partitions.end() ) { + partZ = Z_partitions[key].partZ; + } + if ( Z_partitions.find(lastKey) != Z_partitions.end() ) { + partZprime = Z_partitions[lastKey].partZ; + } + + float ps = (partZ * energy.getBoltzmannWeight( energy.getE(i1,j1,i2,j2,E_type(0)) )) / overallZ; + + float psPrime = (partZprime * energy.getBoltzmannWeight( energy.getE(i1last,j1last,i2last,j2last,E_type(0)) )) / overallZ; + + float b = 0; + if (!Z_equal(partZprime, 0)) { + b = (psPrime * partZ * energy.getBoltzmannWeight(energy.getE_interLeft(i1last,j1last,i1,j1)) * energy.getBoltzmannWeight(energy.getE_interLeft(i2,j2,i2last,j2last))) / partZprime; + } + + StructureProb sProb; + sProb.i1 = i1; + sProb.j1 = j1; + sProb.i2 = i2; + sProb.j2 = j2; + sProb.prob = ps + b; + structureProbs[key] = sProb; +} + +//////////////////////////////////////////////////////////////////////////// + + +} // namespace diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h new file mode 100644 index 00000000..efdadd30 --- /dev/null +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -0,0 +1,151 @@ + +#ifndef INTARNA_PREDICTIONTRACKERBASEPAIRPROB_H_ +#define INTARNA_PREDICTIONTRACKERBASEPAIRPROB_H_ + +#include "IntaRNA/PredictionTracker.h" +#include "IntaRNA/InteractionEnergy.h" +#include "IntaRNA/Interaction.h" + +#include + +#include + +namespace IntaRNA { + +/** + * Collects partition function parts Z(i,j), computes base-pair probabilities + * and prints them as a dot plot + * + * The information is written to stream on destruction. + */ +class PredictionTrackerBasePairProb: public PredictionTracker +{ + +public: + + /** + * Constructs a PredictionTracker that collects probability information + * for a set of interaction spots by computing the Boltzmann probability + * of any interaction enclosing the positions. + * + * @param energy the energy function used for energy calculation + * @param spots the interaction spots to track for their probabilities + * @param outStreamName the stream name where the probability data + * is to be written to. use STDOUT/STDERR for the respective stream. + * Otherwise, an according file is created + */ + PredictionTrackerBasePairProb( + const InteractionEnergy & energy + , const std::string & outStreamName + ); + + /** + * Constructs a PredictionTracker that collects probability information + * for a set of interaction spots by computing the Boltzmann probability + * of any interaction enclosing the positions. + * + * @param energy the energy function used for energy calculation + * @param spots the interaction spots to track for their probabilities + * @param outStream the stream where the probability data + * is to be written to. + */ + PredictionTrackerBasePairProb( + const InteractionEnergy & energy + , std::ostream & outStream + ); + + + /** + * destruction: write the probabilities to stream. + */ + virtual ~PredictionTrackerBasePairProb(); + + + /** + * Updates the probability information for each Predictor.updateOptima() call. + * + * @param i1 the index of the first sequence interacting with i2 + * @param j1 the index of the first sequence interacting with j2 + * @param i2 the index of the second sequence interacting with i1 + * @param j2 the index of the second sequence interacting with j1 + * @param energy the overall energy of the interaction site + */ + virtual + void + updateOptimumCalled( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , const E_type energy + ); + + /** + * Updates the probability information. + * + * @param predictor the predictor providing the probability information + */ + virtual + void + updateZ( const PredictorMfeEns *predictor ) override; + +private: + + /** + * Generates key for storing values in map + */ + virtual + size_t + generateMapKey( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 ); + + /** + * Recursively computes structure probabilities + */ + virtual + void + computeStructureProb( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , const size_t i1last, const size_t j1last + , const size_t i2last, const size_t j2last, const size_t key, const size_t lastKey ); + +protected: + + struct ZPartition { + size_t i1; + size_t j1; + size_t i2; + size_t j2; + Z_type partZ; + }; + + struct StructureProb { + size_t i1; + size_t j1; + size_t i2; + size_t j2; + float prob; + }; + + //! energy handler used for predictions + const InteractionEnergy & energy; + + //! the stream to write the probabilities to + std::ostream * outStream; + + //! whether or not outStream is to be deleted on destruction + const bool deleteOutStream; + + //! overall partition function of all reported interactions + Z_type overallZ; + + //! map storing hybridZ partitions for a given interaction + std::unordered_map Z_partitions; + + //! map storing structure probabilities + std::unordered_map structureProbs; + +}; + +////////////////////////////////////////////////////////////////////// + +} // namespace + +#endif /* INTARNA_PREDICTIONTRACKERBASEPAIRPROB_H_ */ diff --git a/src/IntaRNA/PredictionTrackerHub.h b/src/IntaRNA/PredictionTrackerHub.h index 2718f92b..61b4583b 100644 --- a/src/IntaRNA/PredictionTrackerHub.h +++ b/src/IntaRNA/PredictionTrackerHub.h @@ -63,6 +63,15 @@ class PredictionTrackerHub: public PredictionTracker , const E_type energy ); + /** + * Updates the probability information. + * + * @param predictor the predictor providing the probability information + */ + virtual + void + updateZ( const PredictorMfeEns *predictor ) override; + /** * Adds a new PredictionTracker to the forwarding list. * @param tracker pointer to the tracker to forward to @@ -194,6 +203,19 @@ updateOptimumCalled( const size_t i1, const size_t j1 ///////////////////////////////////////////////////////////////////////// +inline +void +PredictionTrackerHub:: +updateZ( const PredictorMfeEns *predictor ) +{ + // forward to all in list + for (auto trackIt=trackList.begin(); trackIt!=trackList.end(); trackIt++) { + (*trackIt)->updateZ(predictor); + } +} + +///////////////////////////////////////////////////////////////////////// + inline void PredictionTrackerHub:: diff --git a/src/IntaRNA/PredictorMfeEns.cpp b/src/IntaRNA/PredictorMfeEns.cpp index 538faa1c..33886cf9 100644 --- a/src/IntaRNA/PredictorMfeEns.cpp +++ b/src/IntaRNA/PredictorMfeEns.cpp @@ -47,6 +47,17 @@ getOverallZ() const //////////////////////////////////////////////////////////////////////////// +void +PredictorMfeEns:: +reportZ() const +{ + if (predTracker != NULL) { + predTracker->updateZ(this); + } +} + +//////////////////////////////////////////////////////////////////////////// + void PredictorMfeEns:: checkKeyBoundaries( const size_t maxLength ) diff --git a/src/IntaRNA/PredictorMfeEns.h b/src/IntaRNA/PredictorMfeEns.h index 2314cfb6..a8399935 100644 --- a/src/IntaRNA/PredictorMfeEns.h +++ b/src/IntaRNA/PredictorMfeEns.h @@ -47,6 +47,12 @@ class PredictorMfeEns : public PredictorMfe { Z_type getOverallZ() const; + /** + * Report Z information to the prediction trackers + */ + void + reportZ() const; + protected: // TODO move to subclass ?! diff --git a/src/IntaRNA/PredictorMfeEns2d.cpp b/src/IntaRNA/PredictorMfeEns2d.cpp index af54d43b..82d2b286 100644 --- a/src/IntaRNA/PredictorMfeEns2d.cpp +++ b/src/IntaRNA/PredictorMfeEns2d.cpp @@ -101,6 +101,8 @@ predict( const IndexRange & r1 // report mfe interaction reportOptima( outConstraint ); + + reportZ(); } //////////////////////////////////////////////////////////////////////////// diff --git a/src/bin/CommandLineParsing.cpp b/src/bin/CommandLineParsing.cpp index f4b9ebc0..20a81a62 100644 --- a/src/bin/CommandLineParsing.cpp +++ b/src/bin/CommandLineParsing.cpp @@ -61,6 +61,7 @@ extern "C" { #include "IntaRNA/PredictionTrackerSpotProb.h" #include "IntaRNA/PredictionTrackerSpotProbAll.h" #include "IntaRNA/PredictionTrackerProfileSpotProb.h" +#include "IntaRNA/PredictionTrackerBasePairProb.h" #include "IntaRNA/SeedHandlerMfe.h" #include "IntaRNA/SeedHandlerNoBulge.h" @@ -710,6 +711,7 @@ CommandLineParsing::CommandLineParsing( const Personality personality ) "\n 'tPu:' (target) unpaired probabilities values (RNAplfold format)." "\n 'pMinE:' (target+query) for each index pair the minimal energy of any interaction covering the pair (CSV format)" "\n 'spotProb:' (target+query) tracks for a given set of interaction spots their probability to be covered by an interaction. If no spots are provided, probabilities for all index combinations are computed. Spots are encoded by comma-separated 'idxT&idxQ' pairs (target-query). For each spot a probability is provided in concert with the probability that none of the spots (encoded by '0&0') is covered (CSV format). The spot encoding is followed colon-separated by the output stream/file name, eg. '--out=\"spotProb:3&76,59&2:STDERR\"'. NOTE: value has to be quoted due to '&' symbol!" + "\n 'basePairProb:' (target+query) tracks intermolecular basepair probabilities." "\nFor each, provide a file name or STDOUT/STDERR to write to the respective output stream." ).c_str()) ("outMode" @@ -1248,7 +1250,7 @@ parse(int argc, char** argv) +") exceeds the maximally allowed number of helix base pairs ("+toString(helixMaxBP.val)+")"); } } - + // check for minimal sequence length for(size_t i=0; iaddPredictionTracker( + new PredictionTrackerBasePairProb( energy + , outPrefix2streamName.at(OutPrefixCode::OP_basePairProb) ) + ); + } + // check if any tracker registered if (predTracker->empty()) { // cleanup to avoid overhead @@ -2443,6 +2454,3 @@ getPersonality( int argc, char ** argv ) //////////////////////////////////////////////////////////////////////////// - - - diff --git a/src/bin/CommandLineParsing.h b/src/bin/CommandLineParsing.h index 52c1fa35..4d4c9927 100644 --- a/src/bin/CommandLineParsing.h +++ b/src/bin/CommandLineParsing.h @@ -302,6 +302,7 @@ class CommandLineParsing { OP_tPu, OP_spotProb, OP_spotProbAll, + OP_basePairProb, OP_UNKNOWN }; @@ -329,6 +330,7 @@ class CommandLineParsing { if (prefLC == "qpu") { return OutPrefixCode::OP_qPu; } else if (prefLC == "tpu") { return OutPrefixCode::OP_tPu; } else if (prefLC == "spotprob") { return OutPrefixCode::OP_spotProb; } else + if (prefLC == "basepairprob") { return OutPrefixCode::OP_basePairProb; } else // not known return OutPrefixCode::OP_UNKNOWN; } From b2495503a5bb375b8e14dbec6700d1daae2996bc Mon Sep 17 00:00:00 2001 From: Frank Date: Sun, 23 Jun 2019 17:10:48 +0200 Subject: [PATCH 002/107] added base-pair probability recursion --- src/IntaRNA/PredictionTracker.h | 4 +- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 214 +++++++++--------- src/IntaRNA/PredictionTrackerBasePairProb.h | 65 +++--- src/IntaRNA/PredictionTrackerHub.h | 4 +- src/IntaRNA/PredictorMfeEns.cpp | 40 +++- src/IntaRNA/PredictorMfeEns.h | 21 +- 6 files changed, 199 insertions(+), 149 deletions(-) diff --git a/src/IntaRNA/PredictionTracker.h b/src/IntaRNA/PredictionTracker.h index 7a22658d..5b2f273c 100644 --- a/src/IntaRNA/PredictionTracker.h +++ b/src/IntaRNA/PredictionTracker.h @@ -51,7 +51,7 @@ class PredictionTracker */ virtual void - updateZ( const PredictorMfeEns *predictor ); + updateZ( PredictorMfeEns *predictor ); }; @@ -73,7 +73,7 @@ PredictionTracker::~PredictionTracker() inline void -PredictionTracker::updateZ( const PredictorMfeEns *predictor ) +PredictionTracker::updateZ( PredictorMfeEns *predictor ) { // override in PredictionTrackers } diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 3ac3c4cd..685e42f0 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -1,6 +1,5 @@ #include "IntaRNA/PredictionTrackerBasePairProb.h" -#include "IntaRNA/PredictorMfeEns.h" #include #include @@ -19,6 +18,7 @@ PredictionTrackerBasePairProb( , outStream(NULL) , deleteOutStream(true) , overallZ(0.0) + , mfeEnsPredictor(NULL) { // open stream if (!outStreamName.empty()) { @@ -28,7 +28,6 @@ PredictionTrackerBasePairProb( } } - LOG(DEBUG) << "Hello Tracker"; } ////////////////////////////////////////////////////////////////////// @@ -43,6 +42,7 @@ PredictionTrackerBasePairProb( , outStream(&outStream) , deleteOutStream(false) , overallZ(0.0) + , mfeEnsPredictor(NULL) { } @@ -51,63 +51,6 @@ PredictionTrackerBasePairProb( PredictionTrackerBasePairProb:: ~PredictionTrackerBasePairProb() { - // write probabilities to streams - - /* - - // overall structure probability - size_t key = generateMapKey(i1, j1, i2, j2); - StructureProb sProb; - sProb.i1 = i1; - sProb.j1 = j1; - sProb.i2 = i2; - sProb.j2 = j2; - sProb.prob = (Z_partitions[key].partZ * energy.getBoltzmannWeight( energy.getE(i1,j1,i2,j2,E_type(0)) )) / overallZ; - structureProbs[key] = sProb; - - // last seen partition - size_t i1last = i1; - size_t j1last = j1; - size_t i2last = i2; - size_t j2last = j2; - size_t lastKey = key; - - // compute structure probabilities - for (size_t l1 = j1+1; l1 --> i1;) { - for (size_t l2 = j2+1; l2 --> i2;) { - for (size_t k1 = i1; k1 <= l1; k1++) { - for (size_t k2 = i2; k2 <= l2; k2++) { - // check if hybrid partition available - key = generateMapKey(k1, l1, k2, l2); - - // compute probability and update last seen - computeStructureProb(k1, l1, k2, l2, i1last, j1last, i2last, j2last, key, lastKey); - i1last = k1; - j1last = l1; - i2last = k2; - j2last = l2; - lastKey = key; - } - } - } - } - - for (std::unordered_map::const_iterator it = structureProbs.begin(); it != structureProbs.end(); ++it) - { - if (it->second.i1 == it->second.j1 && it->second.i2 == it->second.j2) { - LOG(DEBUG) << it->second.i1 << ":" << it->second.j1 << ":" << it->second.i2 << ":" << it->second.j2 << " = " << it->second.prob; - } - } - */ - - (*outStream) << "stuff" << "\n"; - - outStream->flush(); - - if (deleteOutStream) { - // clean up if file pointers were created in constructor - deleteOutputStream( outStream ); - } } ////////////////////////////////////////////////////////////////////// @@ -125,30 +68,34 @@ updateOptimumCalled( const size_t i1, const size_t j1 void PredictionTrackerBasePairProb:: -updateZ( const PredictorMfeEns * predictor ) +updateZ( PredictorMfeEns *predictor ) { - LOG(DEBUG) << predictor->getOverallZ(); - /* - // update overallZ - overallZ += partZ * energy.getBoltzmannWeight( energy.getE(i1,j1,i2,j2,E_type(0)) ); - - // store partial hybridZ - size_t key = generateMapKey(i1, j1, i2, j2); - if ( Z_partitions.find(key) == Z_partitions.end() ) { - // create new entry - ZPartition zPartition; - zPartition.i1 = i1; - zPartition.j1 = j1; - zPartition.i2 = i2; - zPartition.j2 = j2; - zPartition.partZ = partZ; - Z_partitions[key] = zPartition; - } else { - // update entry - ZPartition & zPartition = Z_partitions[key]; - zPartition.partZ += partZ; + mfeEnsPredictor = predictor; + + // write probabilities to streams + size_t n1 = energy.getAccessibility1().getMaxLength(); + size_t n2 = energy.getAccessibility2().getMaxLength(); + + // recursively compute structure probabilities + float initProb = (mfeEnsPredictor->getZ(0, n1-1, 0, n2-1) * energy.getBoltzmannWeight( energy.getE(0,n1-1,0,n2-1,E_type(0)) )) / mfeEnsPredictor->getOverallZ(); + float prob = computeStructureProbRecursive(0, n1-1, 0, n2-1, initProb); + + // print base-pair probabilities + for (std::unordered_map::const_iterator it = structureProbs.begin(); it != structureProbs.end(); ++it) + { + if (it->second.i1 == it->second.j1 && it->second.i2 == it->second.j2) { + LOG(DEBUG) << it->second.i1 << ":" << it->second.j1 << ":" << it->second.i2 << ":" << it->second.j2 << " = " << it->second.prob; + } + } + + (*outStream) << "stuff" << "\n"; + + outStream->flush(); + + if (deleteOutStream) { + // clean up if file pointers were created in constructor + deleteOutputStream( outStream ); } - */ } //////////////////////////////////////////////////////////////////////////// @@ -156,7 +103,7 @@ updateZ( const PredictorMfeEns * predictor ) size_t PredictionTrackerBasePairProb:: generateMapKey( const size_t i1, const size_t j1 - , const size_t i2, const size_t j2 ) + , const size_t i2, const size_t j2 ) const { size_t maxLength = std::max(energy.getAccessibility1().getMaxLength(), energy.getAccessibility2().getMaxLength()); size_t key = 0; @@ -169,38 +116,95 @@ generateMapKey( const size_t i1, const size_t j1 //////////////////////////////////////////////////////////////////////////// -void +float PredictionTrackerBasePairProb:: -computeStructureProb( const size_t i1, const size_t j1 - , const size_t i2, const size_t j2 - , const size_t i1last, const size_t j1last - , const size_t i2last, const size_t j2last, const size_t key, const size_t lastKey ) +computeStructureProbRecursive( const size_t k1, const size_t l1 + , const size_t k2, const size_t l2, const float structProb ) { - Z_type partZ = 0; - Z_type partZprime = 0; - if ( Z_partitions.find(key) != Z_partitions.end() ) { - partZ = Z_partitions[key].partZ; + size_t n1 = energy.getAccessibility1().getMaxLength(); + size_t n2 = energy.getAccessibility2().getMaxLength(); + size_t w1 = l1 - k1; + size_t w2 = l2 - k2; + + if (w1 == 0 || w2 == 0) { + // store base-pair prob + size_t key = generateMapKey(k1, l1, k2, l2); + float prob = computeSubStructureProb(k1, l1, k2, l2, k1, l1, k2, l2, structProb); + if ( structureProbs.find(key) == structureProbs.end() ) { + // create new entry + StructureProb sProb; + sProb.i1 = k1; + sProb.j1 = l1; + sProb.i2 = k2; + sProb.j2 = l2; + sProb.prob = prob; + structureProbs[key] = sProb; + } else { + // update entry + StructureProb & sProb = structureProbs[key]; + sProb.prob += prob; + } + } else { + // calculate sub probs + float prob = 0.0; + + for (size_t i1 = 0; i1 <= n1-w1; i1++) { + for (size_t i2 = 0; i2 <= n2-w2; i2++) { + size_t j1 = i1 + w1 - 1; + size_t j2 = i2 + w2 - 1; + + float subProb = computeSubStructureProb(i1, j1, i2, j2, k1, l1, k2, l2, structProb); + prob += subProb; + + computeStructureProbRecursive(i1, j1, i2, j2, subProb); + } + } } - if ( Z_partitions.find(lastKey) != Z_partitions.end() ) { - partZprime = Z_partitions[lastKey].partZ; + + + +} + +//////////////////////////////////////////////////////////////////////////// + +float +PredictionTrackerBasePairProb:: +computeSubStructureProb( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , const size_t k1, const size_t l1 + , const size_t k2, const size_t l2, const float structProb ) +{ + float prob = 0; + Z_type partZ = mfeEnsPredictor->getZ(i1, j1, i2, j2); + Z_type partZprime = mfeEnsPredictor->getZ(k1, l1, k2, l2); + + // case 1 (i=k, j=l) + if (i1 == k1 && i2 == k2 && j1 == l1 && j2 == l2) { + prob = (partZ * energy.getBoltzmannWeight( energy.getE(i1,j1,i2,j2,E_type(0)) )) / mfeEnsPredictor->getOverallZ(); } - float ps = (partZ * energy.getBoltzmannWeight( energy.getE(i1,j1,i2,j2,E_type(0)) )) / overallZ; + // case 2 (i>k, j=l) + if ((i1 > k1 || i2 > k2) && j1 == l1 && j2 == l2) { + if (!Z_equal(partZprime, 0)) { + prob = (structProb * partZ * energy.getBoltzmannWeight(energy.getE_interLeft(k1,i1,k2,i2))) / partZprime; + } + } - float psPrime = (partZprime * energy.getBoltzmannWeight( energy.getE(i1last,j1last,i2last,j2last,E_type(0)) )) / overallZ; + // case 3 (i=k, j @@ -84,38 +85,10 @@ class PredictionTrackerBasePairProb: public PredictionTracker */ virtual void - updateZ( const PredictorMfeEns *predictor ) override; - -private: - - /** - * Generates key for storing values in map - */ - virtual - size_t - generateMapKey( const size_t i1, const size_t j1 - , const size_t i2, const size_t j2 ); - - /** - * Recursively computes structure probabilities - */ - virtual - void - computeStructureProb( const size_t i1, const size_t j1 - , const size_t i2, const size_t j2 - , const size_t i1last, const size_t j1last - , const size_t i2last, const size_t j2last, const size_t key, const size_t lastKey ); + updateZ( PredictorMfeEns *predictor ) override; protected: - struct ZPartition { - size_t i1; - size_t j1; - size_t i2; - size_t j2; - Z_type partZ; - }; - struct StructureProb { size_t i1; size_t j1; @@ -136,12 +109,40 @@ class PredictionTrackerBasePairProb: public PredictionTracker //! overall partition function of all reported interactions Z_type overallZ; - //! map storing hybridZ partitions for a given interaction - std::unordered_map Z_partitions; - //! map storing structure probabilities std::unordered_map structureProbs; + //! pointer to mfeEnsPredictor + PredictorMfeEns* mfeEnsPredictor; + + /** + * Generates key for storing values in map + */ + virtual + size_t + generateMapKey( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 ) const; + + /** + * computes probability of a sub structure (i1, j1, i2, j2) given a + * structure (k1, l1, k2, l2) with probability structProb + */ + virtual + float + computeSubStructureProb( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , const size_t k1, const size_t l1 + , const size_t k2, const size_t l2, const float structProb ); + + /** + * Recursively computes structure probabilities of sub structures given + * an initial structure (k1, l1, k2, l2) with probability structProb + */ + virtual + float + computeStructureProbRecursive( const size_t k1, const size_t l1 + , const size_t k2, const size_t l2, const float structProb ); + }; ////////////////////////////////////////////////////////////////////// diff --git a/src/IntaRNA/PredictionTrackerHub.h b/src/IntaRNA/PredictionTrackerHub.h index 61b4583b..a3a65152 100644 --- a/src/IntaRNA/PredictionTrackerHub.h +++ b/src/IntaRNA/PredictionTrackerHub.h @@ -70,7 +70,7 @@ class PredictionTrackerHub: public PredictionTracker */ virtual void - updateZ( const PredictorMfeEns *predictor ) override; + updateZ( PredictorMfeEns *predictor ) override; /** * Adds a new PredictionTracker to the forwarding list. @@ -206,7 +206,7 @@ updateOptimumCalled( const size_t i1, const size_t j1 inline void PredictionTrackerHub:: -updateZ( const PredictorMfeEns *predictor ) +updateZ( PredictorMfeEns *predictor ) { // forward to all in list for (auto trackIt=trackList.begin(); trackIt!=trackList.end(); trackIt++) { diff --git a/src/IntaRNA/PredictorMfeEns.cpp b/src/IntaRNA/PredictorMfeEns.cpp index 33886cf9..9db73054 100644 --- a/src/IntaRNA/PredictorMfeEns.cpp +++ b/src/IntaRNA/PredictorMfeEns.cpp @@ -47,9 +47,24 @@ getOverallZ() const //////////////////////////////////////////////////////////////////////////// +Z_type +PredictorMfeEns:: +getZ( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2) +{ + size_t key = generateMapKey(i1, j1, i2, j2); + if ( Z_partitions.find(key) == Z_partitions.end() ) { + return Z_type(0); + } else { + return Z_partitions[key].partZ; + } +} + +//////////////////////////////////////////////////////////////////////////// + void PredictorMfeEns:: -reportZ() const +reportZ() { if (predTracker != NULL) { predTracker->updateZ(this); @@ -101,12 +116,7 @@ updateZ( const size_t i1, const size_t j1 // TODO : was soll das hier? // store partial Z - size_t maxLength = std::max(energy.getAccessibility1().getMaxLength(), energy.getAccessibility2().getMaxLength()); - size_t key = 0; - key += i1; - key += j1 * pow(maxLength, 1); - key += i2 * pow(maxLength, 2); - key += j2 * pow(maxLength, 3); + size_t key = generateMapKey(i1, j1, i2, j2); if ( Z_partitions.find(key) == Z_partitions.end() ) { // create new entry ZPartition zPartition; @@ -137,5 +147,21 @@ reportOptima( const OutputConstraint & outConstraint ) //////////////////////////////////////////////////////////////////////////// +size_t +PredictorMfeEns:: +generateMapKey( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 ) const +{ + size_t maxLength = std::max(energy.getAccessibility1().getMaxLength(), energy.getAccessibility2().getMaxLength()); + size_t key = 0; + key += i1; + key += j1 * pow(maxLength, 1); + key += i2 * pow(maxLength, 2); + key += j2 * pow(maxLength, 3); + return key; +} + +//////////////////////////////////////////////////////////////////////////// + } // namespace diff --git a/src/IntaRNA/PredictorMfeEns.h b/src/IntaRNA/PredictorMfeEns.h index a8399935..bb941171 100644 --- a/src/IntaRNA/PredictorMfeEns.h +++ b/src/IntaRNA/PredictorMfeEns.h @@ -47,11 +47,30 @@ class PredictorMfeEns : public PredictorMfe { Z_type getOverallZ() const; + /** + * Access to the current partition function covering + * the interaction (i1, j1, i2, j2). + * + * @return the overall hybridization partition function + */ + Z_type + getZ( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2); + /** * Report Z information to the prediction trackers */ void - reportZ() const; + reportZ(); + +private: + + /** + * Generates key for storing values in map + */ + size_t + generateMapKey( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 ) const; protected: From 7d9720a7139d3846a015eabfa321bbdc3c11139d Mon Sep 17 00:00:00 2001 From: Frank Date: Sat, 29 Jun 2019 22:12:02 +0200 Subject: [PATCH 003/107] updated PredictionTrackerBasePairProb + added dot plot (probabilities still incorrect) --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 207 +++++++++--------- src/IntaRNA/PredictionTrackerBasePairProb.h | 20 -- 2 files changed, 109 insertions(+), 118 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 685e42f0..e2727352 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -1,6 +1,10 @@ #include "IntaRNA/PredictionTrackerBasePairProb.h" +extern "C" { + #include +} + #include #include @@ -72,22 +76,123 @@ updateZ( PredictorMfeEns *predictor ) { mfeEnsPredictor = predictor; + // sequence strings + const std::string & rna1 = energy.getAccessibility1().getSequence().asString(); + const std::string & rna2 = energy.getAccessibility2().getSequence().asString(); + // write probabilities to streams + size_t s1 = energy.size1(); + size_t s2 = energy.size2(); size_t n1 = energy.getAccessibility1().getMaxLength(); size_t n2 = energy.getAccessibility2().getMaxLength(); - // recursively compute structure probabilities - float initProb = (mfeEnsPredictor->getZ(0, n1-1, 0, n2-1) * energy.getBoltzmannWeight( energy.getE(0,n1-1,0,n2-1,E_type(0)) )) / mfeEnsPredictor->getOverallZ(); - float prob = computeStructureProbRecursive(0, n1-1, 0, n2-1, initProb); + // calculate initial probabilities (for max window length) + for (size_t i1 = 0; i1 < s1-n1+1; i1++) { + for (size_t i2 = 0; i2 < s2-n2+1; i2++) { + StructureProb sProb; + sProb.i1 = i1; + sProb.j1 = i1 + n1 - 1; + sProb.i2 = i2; + sProb.j2 = i2 + n2 - 1; + sProb.prob = mfeEnsPredictor->getZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) / mfeEnsPredictor->getOverallZ(); + structureProbs[generateMapKey(i1, i1 + n1 -1, i2, i2 + n2 - 1)] = sProb; + } + } + + // loop over window lengths + for (size_t w1 = n1; w1 > 0; w1--) { + for (size_t w2 = n2; w2 > 0; w2--) { + // shift window over sequence length + for (size_t i1 = 0; i1 < s1-w1+1; i1++) { + for (size_t i2 = 0; i2 < s2-w2+1; i2++) { + size_t j1 = i1 + w1 - 1; + size_t j2 = i2 + w2 - 1; + //LOG(DEBUG) << w1 << "|" << w2 << "=" << i1 << ":" << j1 << ":" << i2 << ":" << j2; + // loop over combinations of (0..i), (j..|s|) + for (size_t l1 = 0; l1 <= i1; l1++) { + for (size_t l2 = 0; l2 <= i2; l2++) { + for (size_t r1 = j1; r1 < s1; r1++) { + for (size_t r2 = j2; r2 < s2; r2++) { + // TODO: check max interior loop size !!!!! + + size_t key; + float prob = 0.0; + if (l1 == i1 && l2 == i2 && j1 == r1 && j2 == r2) { + prob = mfeEnsPredictor->getZ(i1, j1, i2, j2) / mfeEnsPredictor->getOverallZ(); + } else { + // get outer probability + key = generateMapKey(l1, r1, l2, r2); + if ( structureProbs.find(key) == structureProbs.end() ) { + throw std::runtime_error("PredictionTrackerBasePairProb() : could not find outer probability for interaction " + toString(l1) + ":" + toString(r1) + ":" + toString(l2) + ":" + toString(r2)); + } + + if (!Z_equal(mfeEnsPredictor->getZ(l1, r1, l2, r2), 0)) { + prob = (structureProbs[key].prob + * energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2)) + * mfeEnsPredictor->getZ(i1, j1, i2, j2) + * energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2))) / mfeEnsPredictor->getZ(l1, r1, l2, r2); + } + } + + key = generateMapKey(i1, j1, i2, j2); + if ( structureProbs.find(key) == structureProbs.end() ) { + // create new entry + StructureProb sProb; + sProb.i1 = i1; + sProb.j1 = j1; + sProb.i2 = i2; + sProb.j2 = j2; + sProb.prob = prob; + structureProbs[key] = sProb; + } else { + // update entry + StructureProb & sProb = structureProbs[key]; + sProb.prob += prob; + } + + } // r2 + } // r1 + } // l2 + } // l1 + } // i2 + } // i1 + } // w2 + } // w1 + + // create plist + struct vrna_elem_prob_s plist1[s1*s2+1]; + struct vrna_elem_prob_s plist2[s1*s2+1]; + size_t i = 0; // print base-pair probabilities for (std::unordered_map::const_iterator it = structureProbs.begin(); it != structureProbs.end(); ++it) { - if (it->second.i1 == it->second.j1 && it->second.i2 == it->second.j2) { + if (it->second.i1 == it->second.j1 && it->second.i2 == it->second.j2 && it->second.prob > 0.0001) { LOG(DEBUG) << it->second.i1 << ":" << it->second.j1 << ":" << it->second.i2 << ":" << it->second.j2 << " = " << it->second.prob; + plist1[i].i = it->second.i1; + plist1[i].j = s1 + it->second.i2; + plist1[i].p = it->second.prob; + plist1[i].type = 0; // base-pair prob + plist2[i].i = it->second.j1; + plist2[i].j = s1 + it->second.j2; + plist2[i].p = it->second.prob; + plist2[i].type = 0; // base-pair prob + i++; } } + // end plists + plist1[i].i = 0; + plist1[i].j = 0; + plist2[i].i = 0; + plist2[i].j = 0; + + // create dot plot + std::string reverseRna2(rna2); + std::reverse(reverseRna2.begin(), reverseRna2.end()); + char *rna = strdup((rna1 + reverseRna2).c_str()); + PS_dot_plot_list(rna, "plot", plist1, plist2, ""); + (*outStream) << "stuff" << "\n"; outStream->flush(); @@ -116,98 +221,4 @@ generateMapKey( const size_t i1, const size_t j1 //////////////////////////////////////////////////////////////////////////// -float -PredictionTrackerBasePairProb:: -computeStructureProbRecursive( const size_t k1, const size_t l1 - , const size_t k2, const size_t l2, const float structProb ) -{ - size_t n1 = energy.getAccessibility1().getMaxLength(); - size_t n2 = energy.getAccessibility2().getMaxLength(); - size_t w1 = l1 - k1; - size_t w2 = l2 - k2; - - if (w1 == 0 || w2 == 0) { - // store base-pair prob - size_t key = generateMapKey(k1, l1, k2, l2); - float prob = computeSubStructureProb(k1, l1, k2, l2, k1, l1, k2, l2, structProb); - if ( structureProbs.find(key) == structureProbs.end() ) { - // create new entry - StructureProb sProb; - sProb.i1 = k1; - sProb.j1 = l1; - sProb.i2 = k2; - sProb.j2 = l2; - sProb.prob = prob; - structureProbs[key] = sProb; - } else { - // update entry - StructureProb & sProb = structureProbs[key]; - sProb.prob += prob; - } - } else { - // calculate sub probs - float prob = 0.0; - - for (size_t i1 = 0; i1 <= n1-w1; i1++) { - for (size_t i2 = 0; i2 <= n2-w2; i2++) { - size_t j1 = i1 + w1 - 1; - size_t j2 = i2 + w2 - 1; - - float subProb = computeSubStructureProb(i1, j1, i2, j2, k1, l1, k2, l2, structProb); - prob += subProb; - - computeStructureProbRecursive(i1, j1, i2, j2, subProb); - } - } - } - - - -} - -//////////////////////////////////////////////////////////////////////////// - -float -PredictionTrackerBasePairProb:: -computeSubStructureProb( const size_t i1, const size_t j1 - , const size_t i2, const size_t j2 - , const size_t k1, const size_t l1 - , const size_t k2, const size_t l2, const float structProb ) -{ - float prob = 0; - Z_type partZ = mfeEnsPredictor->getZ(i1, j1, i2, j2); - Z_type partZprime = mfeEnsPredictor->getZ(k1, l1, k2, l2); - - // case 1 (i=k, j=l) - if (i1 == k1 && i2 == k2 && j1 == l1 && j2 == l2) { - prob = (partZ * energy.getBoltzmannWeight( energy.getE(i1,j1,i2,j2,E_type(0)) )) / mfeEnsPredictor->getOverallZ(); - } - - // case 2 (i>k, j=l) - if ((i1 > k1 || i2 > k2) && j1 == l1 && j2 == l2) { - if (!Z_equal(partZprime, 0)) { - prob = (structProb * partZ * energy.getBoltzmannWeight(energy.getE_interLeft(k1,i1,k2,i2))) / partZprime; - } - } - - // case 3 (i=k, j Date: Sun, 30 Jun 2019 00:10:55 +0200 Subject: [PATCH 004/107] fixed overallHybridizationZ --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 4 +-- src/IntaRNA/PredictorMfeEns.cpp | 36 +++++++++---------- src/IntaRNA/PredictorMfeEns.h | 27 +++++++++----- src/IntaRNA/PredictorMfeEns2d.cpp | 2 +- src/IntaRNA/PredictorMfeEns2dHeuristic.cpp | 2 +- ...redictorMfeEns2dHeuristicSeedExtension.cpp | 2 +- .../PredictorMfeEns2dSeedExtension.cpp | 2 +- src/IntaRNA/PredictorMfeEnsSeedOnly.cpp | 2 +- 8 files changed, 43 insertions(+), 34 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index e2727352..7d6e42cb 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -94,7 +94,7 @@ updateZ( PredictorMfeEns *predictor ) sProb.j1 = i1 + n1 - 1; sProb.i2 = i2; sProb.j2 = i2 + n2 - 1; - sProb.prob = mfeEnsPredictor->getZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) / mfeEnsPredictor->getOverallZ(); + sProb.prob = mfeEnsPredictor->getZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) / mfeEnsPredictor->getOverallHybridZ(); structureProbs[generateMapKey(i1, i1 + n1 -1, i2, i2 + n2 - 1)] = sProb; } } @@ -118,7 +118,7 @@ updateZ( PredictorMfeEns *predictor ) size_t key; float prob = 0.0; if (l1 == i1 && l2 == i2 && j1 == r1 && j2 == r2) { - prob = mfeEnsPredictor->getZ(i1, j1, i2, j2) / mfeEnsPredictor->getOverallZ(); + prob = mfeEnsPredictor->getZ(i1, j1, i2, j2) / mfeEnsPredictor->getOverallHybridZ(); } else { // get outer probability key = generateMapKey(l1, r1, l2, r2); diff --git a/src/IntaRNA/PredictorMfeEns.cpp b/src/IntaRNA/PredictorMfeEns.cpp index 9db73054..c7eecfbe 100644 --- a/src/IntaRNA/PredictorMfeEns.cpp +++ b/src/IntaRNA/PredictorMfeEns.cpp @@ -15,6 +15,7 @@ PredictorMfeEns::PredictorMfeEns( ) : PredictorMfe(energy,output,predTracker) , overallZ(0) + , overallHybridZ(0) { } @@ -47,6 +48,15 @@ getOverallZ() const //////////////////////////////////////////////////////////////////////////// +Z_type +PredictorMfeEns:: +getOverallHybridZ() const +{ + return overallHybridZ; +} + +//////////////////////////////////////////////////////////////////////////// + Z_type PredictorMfeEns:: getZ( const size_t i1, const size_t j1 @@ -89,30 +99,20 @@ void PredictorMfeEns:: updateZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2 - , const Z_type partZ - , const bool isHybridZ ) + , const Z_type partZ ) { // check if something to be done - if (Z_equal(partZ,0) || Z_isINF(overallZ)) + if (Z_equal(partZ,0)) return; // update overall partition function - if (isHybridZ) { -#if INTARNA_IN_DEBUG_MODE - if ( (std::numeric_limits::max() - (partZ*energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))))) <= overallZ) { - LOG(WARNING) <<"PredictorMfeEns::updateZ() : partition function overflow! Recompile with larger partition function data type!"; - } -#endif - // add ED penalties etc. - overallZ += partZ*energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))); - } else { #if INTARNA_IN_DEBUG_MODE - if ( (std::numeric_limits::max() - partZ) <= overallZ) { - LOG(WARNING) <<"PredictorMfeEns::updateZ() : partition function overflow! Recompile with larger partition function data type!"; - } -#endif - // just increase - overallZ += partZ; + if ( (std::numeric_limits::max() - (partZ*energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))))) <= overallZ) { + LOG(WARNING) <<"PredictorMfeEns::updateZ() : partition function overflow! Recompile with larger partition function data type!"; } +#endif + // add ED penalties etc. + overallZ += partZ * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))); + overallHybridZ += partZ; // TODO : was soll das hier? // store partial Z diff --git a/src/IntaRNA/PredictorMfeEns.h b/src/IntaRNA/PredictorMfeEns.h index bb941171..f6bcd782 100644 --- a/src/IntaRNA/PredictorMfeEns.h +++ b/src/IntaRNA/PredictorMfeEns.h @@ -39,14 +39,23 @@ class PredictorMfeEns : public PredictorMfe { virtual ~PredictorMfeEns(); /** - * Access to the current overall partition function covering - * all interactions of the last predict() call. + * Access to the current overall partition function (including accessibility energies) + * covering all interactions of the last predict() call. * - * @return the overall hybridization partition function + * @return the overall partition function */ Z_type getOverallZ() const; + /** + * Access to the current overall hybridization partition function covering + * all interactions of the last predict() call. + * + * @return the overall partition function + */ + Z_type + getOverallHybridZ() const; + /** * Access to the current partition function covering * the interaction (i1, j1, i2, j2). @@ -97,6 +106,10 @@ class PredictorMfeEns : public PredictorMfe { //! its value is updated by updateZ() Z_type overallZ; + //! the overall hybrid partition function since initZ() was last called. + //! its value is updated by updateZ() + Z_type overallHybridZ; + // TODO move to subclass... //! map storing Z partitions for a given interaction std::unordered_map Z_partitions; @@ -131,17 +144,13 @@ class PredictorMfeEns : public PredictorMfe { * @param j1 the index of the first sequence interacting with j2 * @param i2 the index of the second sequence interacting with i1 * @param j2 the index of the second sequence interacting with j1 - * @param partFunct the partition function of the interaction - * @param isHybridZ whether or not the given Z is only covering - * hybridization energy terms (init+loops) or the total - * interaction energy + * @param partFunct the hybridization partition function of the interaction */ virtual void updateZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2 - , const Z_type partFunct - , const bool isHybridZ ); + , const Z_type partFunct ); /** diff --git a/src/IntaRNA/PredictorMfeEns2d.cpp b/src/IntaRNA/PredictorMfeEns2d.cpp index 82d2b286..2ebbfe9e 100644 --- a/src/IntaRNA/PredictorMfeEns2d.cpp +++ b/src/IntaRNA/PredictorMfeEns2d.cpp @@ -208,7 +208,7 @@ fillHybridZ( const size_t j1, const size_t j2 // update mfe if needed if (callUpdateOptima) { - updateZ(i1, j1, i2, j2, curMinE, true); + updateZ(i1, j1, i2, j2, curMinE); } } // complementary base pair diff --git a/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp b/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp index c6ff4c7b..eef0b1bb 100644 --- a/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp +++ b/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp @@ -176,7 +176,7 @@ fillHybridZ( const OutputConstraint & outConstraint ) } // w1 // update mfe if needed - updateZ( i1,curCell->j1, i2,curCell->j2, curCell->Z, true ); + updateZ( i1,curCell->j1, i2,curCell->j2, curCell->Z ); } // valid base pair diff --git a/src/IntaRNA/PredictorMfeEns2dHeuristicSeedExtension.cpp b/src/IntaRNA/PredictorMfeEns2dHeuristicSeedExtension.cpp index bfa616bc..da6663ad 100644 --- a/src/IntaRNA/PredictorMfeEns2dHeuristicSeedExtension.cpp +++ b/src/IntaRNA/PredictorMfeEns2dHeuristicSeedExtension.cpp @@ -132,7 +132,7 @@ predict( const IndexRange & r1, const IndexRange & r2 // check complementarity of boundary if (Z_equal(hybridZ_right(j1,j2),0.0)) continue; // compute partition function given the current seed - updateZ(si1-i1, sj1+j1, si2-i2, sj2+j2, hybridZ_left(i1,i2) * seedZ * hybridZ_right(j1,j2), true); + updateZ(si1-i1, sj1+j1, si2-i2, sj2+j2, hybridZ_left(i1,i2) * seedZ * hybridZ_right(j1,j2)); } // dj2 } // di2 } // dj1 diff --git a/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp b/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp index aaedf4ae..47278bb8 100644 --- a/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp +++ b/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp @@ -125,7 +125,7 @@ predict( const IndexRange & r1, const IndexRange & r2 // check complementarity of boundary if (Z_equal(hybridZ_right(j1,j2),0.0)) continue; // compute partition function given the current seed - updateZ(si1-i1, sj1+j1, si2-i2, sj2+j2, hybridZ_left(i1,i2) * seedZ * hybridZ_right(j1,j2), true); + updateZ(si1-i1, sj1+j1, si2-i2, sj2+j2, hybridZ_left(i1,i2) * seedZ * hybridZ_right(j1,j2)); } // dj2 } // di2 } // dj1 diff --git a/src/IntaRNA/PredictorMfeEnsSeedOnly.cpp b/src/IntaRNA/PredictorMfeEnsSeedOnly.cpp index d9d4e15d..8ce5eebb 100644 --- a/src/IntaRNA/PredictorMfeEnsSeedOnly.cpp +++ b/src/IntaRNA/PredictorMfeEnsSeedOnly.cpp @@ -83,7 +83,7 @@ predict( const IndexRange & r1, const IndexRange & r2 // report seed energy (including initialization term) updateOptima( i1, j1, i2, j2, seedEhybrid, true ); // update partition function - updateZ( i1, j1, i2, j2, energy.getBoltzmannWeight(seedEhybrid), true ); + updateZ( i1, j1, i2, j2, energy.getBoltzmannWeight(seedEhybrid) ); } // report mfe interaction From 8e496f788076f7d43216641c7fb2479d960e98f5 Mon Sep 17 00:00:00 2001 From: Frank Date: Mon, 1 Jul 2019 16:46:49 +0200 Subject: [PATCH 005/107] code cleanup --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 44 ++++++++----------- src/IntaRNA/PredictionTrackerBasePairProb.h | 3 -- 2 files changed, 18 insertions(+), 29 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 7d6e42cb..16b2d2f7 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -22,7 +22,6 @@ PredictionTrackerBasePairProb( , outStream(NULL) , deleteOutStream(true) , overallZ(0.0) - , mfeEnsPredictor(NULL) { // open stream if (!outStreamName.empty()) { @@ -46,7 +45,6 @@ PredictionTrackerBasePairProb( , outStream(&outStream) , deleteOutStream(false) , overallZ(0.0) - , mfeEnsPredictor(NULL) { } @@ -55,6 +53,10 @@ PredictionTrackerBasePairProb( PredictionTrackerBasePairProb:: ~PredictionTrackerBasePairProb() { + if (deleteOutStream) { + // clean up if file pointers were created in constructor + deleteOutputStream( outStream ); + } } ////////////////////////////////////////////////////////////////////// @@ -74,7 +76,6 @@ void PredictionTrackerBasePairProb:: updateZ( PredictorMfeEns *predictor ) { - mfeEnsPredictor = predictor; // sequence strings const std::string & rna1 = energy.getAccessibility1().getSequence().asString(); @@ -94,7 +95,7 @@ updateZ( PredictorMfeEns *predictor ) sProb.j1 = i1 + n1 - 1; sProb.i2 = i2; sProb.j2 = i2 + n2 - 1; - sProb.prob = mfeEnsPredictor->getZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) / mfeEnsPredictor->getOverallHybridZ(); + sProb.prob = predictor->getZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) / predictor->getOverallHybridZ(); structureProbs[generateMapKey(i1, i1 + n1 -1, i2, i2 + n2 - 1)] = sProb; } } @@ -107,18 +108,20 @@ updateZ( PredictorMfeEns *predictor ) for (size_t i2 = 0; i2 < s2-w2+1; i2++) { size_t j1 = i1 + w1 - 1; size_t j2 = i2 + w2 - 1; - //LOG(DEBUG) << w1 << "|" << w2 << "=" << i1 << ":" << j1 << ":" << i2 << ":" << j2; // loop over combinations of (0..i), (j..|s|) for (size_t l1 = 0; l1 <= i1; l1++) { for (size_t l2 = 0; l2 <= i2; l2++) { for (size_t r1 = j1; r1 < s1; r1++) { + // ensure maximal loop length + if (r1-l1 > energy.getMaxInternalLoopSize1()+1) break; for (size_t r2 = j2; r2 < s2; r2++) { - // TODO: check max interior loop size !!!!! + // ensure maximal loop length + if (r2-l2 > energy.getMaxInternalLoopSize2()+1) break; size_t key; float prob = 0.0; if (l1 == i1 && l2 == i2 && j1 == r1 && j2 == r2) { - prob = mfeEnsPredictor->getZ(i1, j1, i2, j2) / mfeEnsPredictor->getOverallHybridZ(); + prob = predictor->getZ(i1, j1, i2, j2) / predictor->getOverallHybridZ(); } else { // get outer probability key = generateMapKey(l1, r1, l2, r2); @@ -126,11 +129,12 @@ updateZ( PredictorMfeEns *predictor ) throw std::runtime_error("PredictionTrackerBasePairProb() : could not find outer probability for interaction " + toString(l1) + ":" + toString(r1) + ":" + toString(l2) + ":" + toString(r2)); } - if (!Z_equal(mfeEnsPredictor->getZ(l1, r1, l2, r2), 0)) { + if (!Z_equal(predictor->getZ(l1, r1, l2, r2), 0)) { prob = (structureProbs[key].prob - * energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2)) - * mfeEnsPredictor->getZ(i1, j1, i2, j2) - * energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2))) / mfeEnsPredictor->getZ(l1, r1, l2, r2); + * energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2)) + * predictor->getZ(i1, j1, i2, j2) + * energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2)) + ) / predictor->getZ(l1, r1, l2, r2); } } @@ -181,26 +185,14 @@ updateZ( PredictorMfeEns *predictor ) } } - // end plists - plist1[i].i = 0; - plist1[i].j = 0; - plist2[i].i = 0; - plist2[i].j = 0; - // create dot plot std::string reverseRna2(rna2); std::reverse(reverseRna2.begin(), reverseRna2.end()); char *rna = strdup((rna1 + reverseRna2).c_str()); - PS_dot_plot_list(rna, "plot", plist1, plist2, ""); - - (*outStream) << "stuff" << "\n"; + std::string outName = "plot"; + std::string comment = ""; + PS_dot_plot_list(rna, &outName[0u], plist1, plist2, &comment[0u]); - outStream->flush(); - - if (deleteOutStream) { - // clean up if file pointers were created in constructor - deleteOutputStream( outStream ); - } } //////////////////////////////////////////////////////////////////////////// diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index 498c1974..b7cbc6c8 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -112,9 +112,6 @@ class PredictionTrackerBasePairProb: public PredictionTracker //! map storing structure probabilities std::unordered_map structureProbs; - //! pointer to mfeEnsPredictor - PredictorMfeEns* mfeEnsPredictor; - /** * Generates key for storing values in map */ From 2d9d5f758f29b93c24c2fd741b963055c3ef0c59 Mon Sep 17 00:00:00 2001 From: Frank Date: Mon, 1 Jul 2019 17:39:56 +0200 Subject: [PATCH 006/107] fixed probabilities of > 1 --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 42 ++++++++----------- 1 file changed, 18 insertions(+), 24 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 16b2d2f7..b3bbb10a 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -103,11 +103,14 @@ updateZ( PredictorMfeEns *predictor ) // loop over window lengths for (size_t w1 = n1; w1 > 0; w1--) { for (size_t w2 = n2; w2 > 0; w2--) { + // skip initial probabilities + if (w1 == n1 && w2 == n2) continue; // shift window over sequence length for (size_t i1 = 0; i1 < s1-w1+1; i1++) { for (size_t i2 = 0; i2 < s2-w2+1; i2++) { size_t j1 = i1 + w1 - 1; size_t j2 = i2 + w2 - 1; + float prob = 0.0; // loop over combinations of (0..i), (j..|s|) for (size_t l1 = 0; l1 <= i1; l1++) { for (size_t l2 = 0; l2 <= i2; l2++) { @@ -118,19 +121,17 @@ updateZ( PredictorMfeEns *predictor ) // ensure maximal loop length if (r2-l2 > energy.getMaxInternalLoopSize2()+1) break; - size_t key; - float prob = 0.0; if (l1 == i1 && l2 == i2 && j1 == r1 && j2 == r2) { - prob = predictor->getZ(i1, j1, i2, j2) / predictor->getOverallHybridZ(); + prob += predictor->getZ(i1, j1, i2, j2) / predictor->getOverallHybridZ(); } else { // get outer probability - key = generateMapKey(l1, r1, l2, r2); + size_t key = generateMapKey(l1, r1, l2, r2); if ( structureProbs.find(key) == structureProbs.end() ) { throw std::runtime_error("PredictionTrackerBasePairProb() : could not find outer probability for interaction " + toString(l1) + ":" + toString(r1) + ":" + toString(l2) + ":" + toString(r2)); } if (!Z_equal(predictor->getZ(l1, r1, l2, r2), 0)) { - prob = (structureProbs[key].prob + prob += (structureProbs[key].prob * energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2)) * predictor->getZ(i1, j1, i2, j2) * energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2)) @@ -138,26 +139,20 @@ updateZ( PredictorMfeEns *predictor ) } } - key = generateMapKey(i1, j1, i2, j2); - if ( structureProbs.find(key) == structureProbs.end() ) { - // create new entry - StructureProb sProb; - sProb.i1 = i1; - sProb.j1 = j1; - sProb.i2 = i2; - sProb.j2 = j2; - sProb.prob = prob; - structureProbs[key] = sProb; - } else { - // update entry - StructureProb & sProb = structureProbs[key]; - sProb.prob += prob; - } - } // r2 } // r1 } // l2 } // l1 + + // store probability + StructureProb sProb; + sProb.i1 = i1; + sProb.j1 = j1; + sProb.i2 = i2; + sProb.j2 = j2; + sProb.prob = prob; + structureProbs[generateMapKey(i1, j1, i2, j2)] = sProb; + } // i2 } // i1 } // w2 @@ -168,7 +163,6 @@ updateZ( PredictorMfeEns *predictor ) struct vrna_elem_prob_s plist2[s1*s2+1]; size_t i = 0; - // print base-pair probabilities for (std::unordered_map::const_iterator it = structureProbs.begin(); it != structureProbs.end(); ++it) { if (it->second.i1 == it->second.j1 && it->second.i2 == it->second.j2 && it->second.prob > 0.0001) { @@ -177,8 +171,8 @@ updateZ( PredictorMfeEns *predictor ) plist1[i].j = s1 + it->second.i2; plist1[i].p = it->second.prob; plist1[i].type = 0; // base-pair prob - plist2[i].i = it->second.j1; - plist2[i].j = s1 + it->second.j2; + plist2[i].i = it->second.i1; + plist2[i].j = s1 + it->second.i2; plist2[i].p = it->second.prob; plist2[i].type = 0; // base-pair prob i++; From 79d6ff8e8986852088ccce80969652bcdab7f82d Mon Sep 17 00:00:00 2001 From: Frank Date: Sun, 14 Jul 2019 17:11:09 +0200 Subject: [PATCH 007/107] various fixes and cleanup in PredictionTrackerBasePairProb --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 96 +++++++------------ src/IntaRNA/PredictionTrackerBasePairProb.h | 36 ++----- src/IntaRNA/PredictorMfeEns.cpp | 17 +++- src/IntaRNA/PredictorMfeEns.h | 10 ++ 4 files changed, 69 insertions(+), 90 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index b3bbb10a..59e60993 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -15,35 +15,12 @@ namespace IntaRNA { PredictionTrackerBasePairProb:: PredictionTrackerBasePairProb( const InteractionEnergy & energy - , const std::string & outStreamName + , const std::string & fileName ) : PredictionTracker() , energy(energy) - , outStream(NULL) - , deleteOutStream(true) - , overallZ(0.0) -{ - // open stream - if (!outStreamName.empty()) { - outStream = newOutputStream( outStreamName ); - if (outStream == NULL) { - throw std::runtime_error("PredictionTrackerBasePairProb() : could not open output stream '"+outStreamName+"' for writing"); - } - } - -} - -////////////////////////////////////////////////////////////////////// - -PredictionTrackerBasePairProb:: -PredictionTrackerBasePairProb( - const InteractionEnergy & energy - , std::ostream & outStream - ) - : PredictionTracker() - , energy(energy) - , outStream(&outStream) - , deleteOutStream(false) + , fileName(fileName) + , probabilityThreshold(0.0001) , overallZ(0.0) { } @@ -53,10 +30,6 @@ PredictionTrackerBasePairProb( PredictionTrackerBasePairProb:: ~PredictionTrackerBasePairProb() { - if (deleteOutStream) { - // clean up if file pointers were created in constructor - deleteOutputStream( outStream ); - } } ////////////////////////////////////////////////////////////////////// @@ -90,13 +63,15 @@ updateZ( PredictorMfeEns *predictor ) // calculate initial probabilities (for max window length) for (size_t i1 = 0; i1 < s1-n1+1; i1++) { for (size_t i2 = 0; i2 < s2-n2+1; i2++) { - StructureProb sProb; - sProb.i1 = i1; - sProb.j1 = i1 + n1 - 1; - sProb.i2 = i2; - sProb.j2 = i2 + n2 - 1; - sProb.prob = predictor->getZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) / predictor->getOverallHybridZ(); - structureProbs[generateMapKey(i1, i1 + n1 -1, i2, i2 + n2 - 1)] = sProb; + if (!Z_equal(predictor->getZ(1, i1 + n1 - 1, i2, i2 + n2 - 1), 0)) { + StructureProb sProb; + sProb.i1 = i1; + sProb.j1 = i1 + n1 - 1; + sProb.i2 = i2; + sProb.j2 = i2 + n2 - 1; + sProb.prob = predictor->getZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) / predictor->getOverallZ(); + structureProbs[generateMapKey(i1, i1 + n1 -1, i2, i2 + n2 - 1)] = sProb; + } } } @@ -110,7 +85,12 @@ updateZ( PredictorMfeEns *predictor ) for (size_t i2 = 0; i2 < s2-w2+1; i2++) { size_t j1 = i1 + w1 - 1; size_t j2 = i2 + w2 - 1; - float prob = 0.0; + Z_type prob = 0.0; + StructureProb sProb; + sProb.i1 = i1; + sProb.j1 = j1; + sProb.i2 = i2; + sProb.j2 = j2; // loop over combinations of (0..i), (j..|s|) for (size_t l1 = 0; l1 <= i1; l1++) { for (size_t l2 = 0; l2 <= i2; l2++) { @@ -122,36 +102,28 @@ updateZ( PredictorMfeEns *predictor ) if (r2-l2 > energy.getMaxInternalLoopSize2()+1) break; if (l1 == i1 && l2 == i2 && j1 == r1 && j2 == r2) { - prob += predictor->getZ(i1, j1, i2, j2) / predictor->getOverallHybridZ(); + prob += predictor->getZ(i1, j1, i2, j2) / predictor->getOverallZ(); } else { // get outer probability size_t key = generateMapKey(l1, r1, l2, r2); - if ( structureProbs.find(key) == structureProbs.end() ) { - throw std::runtime_error("PredictionTrackerBasePairProb() : could not find outer probability for interaction " + toString(l1) + ":" + toString(r1) + ":" + toString(l2) + ":" + toString(r2)); - } - - if (!Z_equal(predictor->getZ(l1, r1, l2, r2), 0)) { - prob += (structureProbs[key].prob - * energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2)) - * predictor->getZ(i1, j1, i2, j2) - * energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2)) - ) / predictor->getZ(l1, r1, l2, r2); + if ( structureProbs.find(key) != structureProbs.end() && !Z_equal(predictor->getZ(l1, r1, l2, r2), 0)) { + prob += (structureProbs[key].prob + * energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2)) + * predictor->getHybridZ(i1, j1, i2, j2) + * energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2)) + ) / predictor->getHybridZ(l1, r1, l2, r2); } } - } // r2 } // r1 } // l2 } // l1 - // store probability - StructureProb sProb; - sProb.i1 = i1; - sProb.j1 = j1; - sProb.i2 = i2; - sProb.j2 = j2; - sProb.prob = prob; - structureProbs[generateMapKey(i1, j1, i2, j2)] = sProb; + // store structure probability + if (prob > 0) { + sProb.prob = prob; + structureProbs[generateMapKey(i1, j1, i2, j2)] = sProb; + } } // i2 } // i1 @@ -165,7 +137,7 @@ updateZ( PredictorMfeEns *predictor ) for (std::unordered_map::const_iterator it = structureProbs.begin(); it != structureProbs.end(); ++it) { - if (it->second.i1 == it->second.j1 && it->second.i2 == it->second.j2 && it->second.prob > 0.0001) { + if (it->second.i1 == it->second.j1 && it->second.i2 == it->second.j2 && it->second.prob > probabilityThreshold) { LOG(DEBUG) << it->second.i1 << ":" << it->second.j1 << ":" << it->second.i2 << ":" << it->second.j2 << " = " << it->second.prob; plist1[i].i = it->second.i1; plist1[i].j = s1 + it->second.i2; @@ -183,9 +155,9 @@ updateZ( PredictorMfeEns *predictor ) std::string reverseRna2(rna2); std::reverse(reverseRna2.begin(), reverseRna2.end()); char *rna = strdup((rna1 + reverseRna2).c_str()); - std::string outName = "plot"; - std::string comment = ""; - PS_dot_plot_list(rna, &outName[0u], plist1, plist2, &comment[0u]); + char *name = strdup(fileName.c_str()); + std::string comment = "Base-pair probabilities"; + PS_dot_plot_list(rna, name, plist1, plist2, &comment[0u]); } diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index b7cbc6c8..9058be5a 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -26,36 +26,18 @@ class PredictionTrackerBasePairProb: public PredictionTracker /** * Constructs a PredictionTracker that collects probability information - * for a set of interaction spots by computing the Boltzmann probability - * of any interaction enclosing the positions. + * for an interaction by computing the Boltzmann probabilities and + * generates a basepair-probabilities dotplot * * @param energy the energy function used for energy calculation - * @param spots the interaction spots to track for their probabilities - * @param outStreamName the stream name where the probability data - * is to be written to. use STDOUT/STDERR for the respective stream. - * Otherwise, an according file is created + * @param fileName the name of the generated postscript file containing + * the dotplot */ PredictionTrackerBasePairProb( const InteractionEnergy & energy - , const std::string & outStreamName + , const std::string & fileName ); - /** - * Constructs a PredictionTracker that collects probability information - * for a set of interaction spots by computing the Boltzmann probability - * of any interaction enclosing the positions. - * - * @param energy the energy function used for energy calculation - * @param spots the interaction spots to track for their probabilities - * @param outStream the stream where the probability data - * is to be written to. - */ - PredictionTrackerBasePairProb( - const InteractionEnergy & energy - , std::ostream & outStream - ); - - /** * destruction: write the probabilities to stream. */ @@ -100,11 +82,11 @@ class PredictionTrackerBasePairProb: public PredictionTracker //! energy handler used for predictions const InteractionEnergy & energy; - //! the stream to write the probabilities to - std::ostream * outStream; + //! filename of the generated dotplot + const std::string fileName; - //! whether or not outStream is to be deleted on destruction - const bool deleteOutStream; + //! threshold used to draw probabilities in dotplot + const Z_type probabilityThreshold; //! overall partition function of all reported interactions Z_type overallZ; diff --git a/src/IntaRNA/PredictorMfeEns.cpp b/src/IntaRNA/PredictorMfeEns.cpp index c7eecfbe..36fdc50a 100644 --- a/src/IntaRNA/PredictorMfeEns.cpp +++ b/src/IntaRNA/PredictorMfeEns.cpp @@ -59,7 +59,7 @@ getOverallHybridZ() const Z_type PredictorMfeEns:: -getZ( const size_t i1, const size_t j1 +getHybridZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2) { size_t key = generateMapKey(i1, j1, i2, j2); @@ -72,6 +72,21 @@ getZ( const size_t i1, const size_t j1 //////////////////////////////////////////////////////////////////////////// +Z_type +PredictorMfeEns:: +getZ( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2) +{ + size_t key = generateMapKey(i1, j1, i2, j2); + if ( Z_partitions.find(key) == Z_partitions.end() ) { + return Z_type(0); + } else { + return Z_partitions[key].partZ * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))); + } +} + +//////////////////////////////////////////////////////////////////////////// + void PredictorMfeEns:: reportZ() diff --git a/src/IntaRNA/PredictorMfeEns.h b/src/IntaRNA/PredictorMfeEns.h index f6bcd782..f80a26e2 100644 --- a/src/IntaRNA/PredictorMfeEns.h +++ b/src/IntaRNA/PredictorMfeEns.h @@ -63,6 +63,16 @@ class PredictorMfeEns : public PredictorMfe { * @return the overall hybridization partition function */ Z_type + getHybridZ( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2); + + /** + * Access to the current partition function covering + * the interaction (i1, j1, i2, j2). + * + * @return the overall partition function including ED values + */ + Z_type getZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2); From 8e061e15e5071f80b63633f44599c9ed11777674 Mon Sep 17 00:00:00 2001 From: Frank Date: Tue, 23 Jul 2019 16:30:15 +0200 Subject: [PATCH 008/107] added versions to postscript comment --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 59e60993..5c1e35c2 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -2,6 +2,7 @@ #include "IntaRNA/PredictionTrackerBasePairProb.h" extern "C" { + #include #include } @@ -156,8 +157,12 @@ updateZ( PredictorMfeEns *predictor ) std::reverse(reverseRna2.begin(), reverseRna2.end()); char *rna = strdup((rna1 + reverseRna2).c_str()); char *name = strdup(fileName.c_str()); - std::string comment = "Base-pair probabilities"; - PS_dot_plot_list(rna, name, plist1, plist2, &comment[0u]); + std::stringstream comment; + comment << "Intermolecural Base-pair probabilities generated by " + << INTARNA_PACKAGE_STRING + << " using Vienna RNA package " + << VRNA_VERSION; + PS_dot_plot_list(rna, name, plist1, plist2, &(comment.str())[0u]); } From 306f254f09e25457629ee518562d8b0b238570e0 Mon Sep 17 00:00:00 2001 From: Frank Date: Wed, 28 Aug 2019 00:24:15 +0200 Subject: [PATCH 009/107] added code for seedbased base-pair probs (Not working correctly) --- src/IntaRNA/PredictionTracker.h | 5 +- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 298 +++++++++++++++++- src/IntaRNA/PredictionTrackerBasePairProb.h | 108 ++++++- src/IntaRNA/PredictionTrackerHub.h | 6 +- src/IntaRNA/PredictorMfeEns.cpp | 15 +- src/IntaRNA/PredictorMfeEns.h | 15 +- src/IntaRNA/PredictorMfeEns2d.cpp | 2 +- src/IntaRNA/PredictorMfeEns2dHeuristic.cpp | 2 + .../PredictorMfeEns2dSeedExtension.cpp | 2 + 9 files changed, 410 insertions(+), 43 deletions(-) diff --git a/src/IntaRNA/PredictionTracker.h b/src/IntaRNA/PredictionTracker.h index 5b2f273c..a9a464d0 100644 --- a/src/IntaRNA/PredictionTracker.h +++ b/src/IntaRNA/PredictionTracker.h @@ -4,6 +4,7 @@ #include "IntaRNA/general.h" +#include "IntaRNA/SeedHandlerIdxOffset.h" namespace IntaRNA { @@ -51,7 +52,7 @@ class PredictionTracker */ virtual void - updateZ( PredictorMfeEns *predictor ); + updateZ( PredictorMfeEns *predictor, SeedHandler* seedHandler ); }; @@ -73,7 +74,7 @@ PredictionTracker::~PredictionTracker() inline void -PredictionTracker::updateZ( PredictorMfeEns *predictor ) +PredictionTracker::updateZ( PredictorMfeEns *predictor, SeedHandler* seedHandler ) { // override in PredictionTrackers } diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 5c1e35c2..42b238cf 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -22,7 +22,6 @@ PredictionTrackerBasePairProb( , energy(energy) , fileName(fileName) , probabilityThreshold(0.0001) - , overallZ(0.0) { } @@ -48,14 +47,13 @@ updateOptimumCalled( const size_t i1, const size_t j1 void PredictionTrackerBasePairProb:: -updateZ( PredictorMfeEns *predictor ) +updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) { // sequence strings const std::string & rna1 = energy.getAccessibility1().getSequence().asString(); const std::string & rna2 = energy.getAccessibility2().getSequence().asString(); - // write probabilities to streams size_t s1 = energy.size1(); size_t s2 = energy.size2(); size_t n1 = energy.getAccessibility1().getMaxLength(); @@ -92,6 +90,15 @@ updateZ( PredictorMfeEns *predictor ) sProb.j1 = j1; sProb.i2 = i2; sProb.j2 = j2; + + // if seed-based prediction, compute missing Z values + if (seedHandler != NULL && i1 != j1 && i2 != j2 && Z_equal(predictor->getZ(i1, j1, i2, j2), 0)) { + LOG(DEBUG) << "missing Z at " << i1 << ":" << j1 << ":" << i2 << ":" << j2; + computeMissingZ(i1, j1, i2, j2, predictor, seedHandler); + } else { + LOG(DEBUG) << "found Z at " << i1 << ":" << j1 << ":" << i2 << ":" << j2 << " with Z = " << getHybridZ(i1, j1, i2, j2, predictor); + } + // loop over combinations of (0..i), (j..|s|) for (size_t l1 = 0; l1 <= i1; l1++) { for (size_t l2 = 0; l2 <= i2; l2++) { @@ -110,9 +117,9 @@ updateZ( PredictorMfeEns *predictor ) if ( structureProbs.find(key) != structureProbs.end() && !Z_equal(predictor->getZ(l1, r1, l2, r2), 0)) { prob += (structureProbs[key].prob * energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2)) - * predictor->getHybridZ(i1, j1, i2, j2) + * getHybridZ(i1, j1, i2, j2, predictor) * energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2)) - ) / predictor->getHybridZ(l1, r1, l2, r2); + ) / getHybridZ(l1, r1, l2, r2, predictor); } } } // r2 @@ -139,7 +146,7 @@ updateZ( PredictorMfeEns *predictor ) for (std::unordered_map::const_iterator it = structureProbs.begin(); it != structureProbs.end(); ++it) { if (it->second.i1 == it->second.j1 && it->second.i2 == it->second.j2 && it->second.prob > probabilityThreshold) { - LOG(DEBUG) << it->second.i1 << ":" << it->second.j1 << ":" << it->second.i2 << ":" << it->second.j2 << " = " << it->second.prob; + LOG(DEBUG) << "prob at " << it->second.i1 << ":" << it->second.j1 << ":" << it->second.i2 << ":" << it->second.j2 << " = " << it->second.prob; plist1[i].i = it->second.i1; plist1[i].j = s1 + it->second.i2; plist1[i].p = it->second.prob; @@ -168,6 +175,285 @@ updateZ( PredictorMfeEns *predictor ) //////////////////////////////////////////////////////////////////////////// +void +PredictionTrackerBasePairProb:: +computeMissingZ( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , PredictorMfeEns *predictor + , SeedHandler* seedHandler ) +{ + + // search for known partition + bool foundOuter = false; + size_t l1, r1, l2, r2; + for (l1 = i1+1; !foundOuter && l1-- > 0;) { + for (l2 = i2+1; !foundOuter && l2-- > 0;) { + for (r1 = j1-1; !foundOuter && r1++ < energy.size1()-1;) { + for (r2 = j2-1; !foundOuter && r2++ < energy.size2()-1;) { + if (!Z_equal(getHybridZ(l1, r1, l2, r2, predictor), 0)) { + foundOuter = true; + } + } + } + } + } + + if (!foundOuter) { + throw std::runtime_error("Could not compute missing Z: no outer region found"); + return; + } + + Z_type partZ = 0.0; + + // Check if full seed in subregion + if (isFullSeedinRegion(i1, j1, i2, j2, seedHandler)) { + + // Case 1 + LOG(DEBUG) << "case1"; + + // compute Z(l-i), Z(j-r) + + if (Z_equal(getHybridZ(l1, i1, l2, i2, predictor), 0)) { + partZ = ( + Z_equal(getHybridZ(l1, r1, l2, r2, predictor), 0) + / Z_equal(getHybridZ(i1, r1, i2, r2, predictor), 0) + ) * energy.getBoltzmannWeight(energy.getED1(l1, i1) + energy.getED2(l2, i2)); + } + updateHybridZ(l1, i1, l2, i2, partZ); + + if (Z_equal(getHybridZ(j1, r1, j2, r2, predictor), 0)) { + partZ = ( + Z_equal(getHybridZ(l1, r1, l2, r2, predictor), 0) + / Z_equal(getHybridZ(l1, j1, l2, j2, predictor), 0) + ) * energy.getBoltzmannWeight(energy.getED1(j1, r1) + energy.getED2(j2, r2)); + } + updateHybridZ(j1, r1, j2, r2, partZ); + + } else { + + // check if full seed outside of subregion (left or right) + if (isFullSeedinRegion(l1, i1, l2, i2, seedHandler)) { + // full seed left of subregion + + // Case 2.1 (left) + LOG(DEBUG) << "case2.1 left"; + + if (!Z_equal(getHybridZ(i1, j1, i2, j2, predictor), 0)) return; + partZ = ( + Z_equal(getHybridZ(l1, r1, l2, r2, predictor), 0) + / Z_equal(getHybridZ(l1, i1, l2, i2, predictor), 0) + ) * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)); + updateHybridZ(i1, j1, i2, j2, partZ); + + } else if (isFullSeedinRegion(j1, r1, j2, r2, seedHandler)) { + // full seed right of subregion + + // Case 2.1 (right) + LOG(DEBUG) << "case2.1 right"; + + if (!Z_equal(getHybridZ(i1, j1, i2, j2, predictor), 0)) return; + partZ = ( + Z_equal(getHybridZ(l1, r1, l2, r2, predictor), 0) + / Z_equal(getHybridZ(j1, r1, j2, r2, predictor), 0) + ) * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)); + updateHybridZ(i1, j1, i2, j2, partZ); + + } else { + + // Case 2.2 + LOG(DEBUG) << "case2.2"; + + // check side of k + size_t k1, k2; + bool kOnRight; + if (i1 != l1 || i2 != l2) { + // k at the left of region + kOnRight = false; + k1 = i1; + k2 = i2; + } else { + kOnRight = true; + k1 = j1; + k2 = j2; + } + + // find leftmost overlapping seeds + std::vector< std::pair > overlappingSeeds = getLeftMostSeedsAtK(k1, k2, seedHandler); + + // loop over overlapping seeds + for(std::vector< std::pair >::iterator it = overlappingSeeds.begin(); it != overlappingSeeds.end(); ++it) { + // calculate missing partition function + const size_t sl1 = seedHandler->getSeedLength1(it->first, it->second); + const size_t sl2 = seedHandler->getSeedLength2(it->first, it->second); + if (kOnRight) { + partZ += ( + getHybridZ(i1, it->first+sl1-1, i2, it->second+sl2-1, predictor) + * energy.getBoltzmannWeight(energy.getED1(i1, k1) + energy.getED2(i2, k2)) + ) / energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,k1,r1,k2,r2,seedHandler)); + //partZ *= energy.getBoltzmannWeight(energy.getE_init()); + } else { + partZ += ( + getHybridZ(it->first, j1, it->second, j2, predictor) + * energy.getBoltzmannWeight(energy.getED1(k1, j1) + energy.getED2(k2, j2)) + ) / energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,l1,k1,l2,k2,seedHandler)); + } + } + + if (kOnRight) { + updateHybridZ(i1, k1, i2, k2, partZ); + } else { + updateHybridZ(k1, j1, k2, j2, partZ); + } + + // TODO: if no overlapping seeds + // what now? :| + + } + + } + + LOG(DEBUG) << "Z: " << partZ; + +} + +//////////////////////////////////////////////////////////////////////////// + +bool +PredictionTrackerBasePairProb:: +isFullSeedinRegion( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , SeedHandler* seedHandler ) +{ + size_t si1 = RnaSequence::lastPos, si2 = RnaSequence::lastPos; + while( seedHandler->updateToNextSeed(si1,si2 + , i1, j1+1-seedHandler->getConstraint().getBasePairs() + , i2, j2+1-seedHandler->getConstraint().getBasePairs()) ) + { + const size_t sl1 = seedHandler->getSeedLength1(si1, si2); + const size_t sl2 = seedHandler->getSeedLength2(si1, si2); + const size_t sj1 = si1+sl1-1; + const size_t sj2 = si2+sl2-1; + if (sj1 <= j1 && sj2 <= j2) { + return true; + } + } + return false; +} + +//////////////////////////////////////////////////////////////////////////// + +std::vector< std::pair > +PredictionTrackerBasePairProb:: +getLeftMostSeedsAtK( const size_t k1, const size_t k2 + , SeedHandler* seedHandler ) +{ + std::vector< std::pair > seeds; + size_t s1 = energy.size1(); + size_t s2 = energy.size2(); + size_t maxSeedLength = seedHandler->getConstraint().getBasePairs(); + + size_t i1 = (k1 < maxSeedLength) ? 0 : k1 - maxSeedLength; + size_t i2 = (k2 < maxSeedLength) ? 0 : k2 - maxSeedLength; + size_t j1 = (k1 + maxSeedLength >= s1) ? s1-1 : k1 + maxSeedLength; + size_t j2 = (k2 + maxSeedLength >= s2) ? s2-1 : k2 + maxSeedLength; + + size_t si1 = RnaSequence::lastPos, si2 = RnaSequence::lastPos; + while( seedHandler->updateToNextSeed(si1, si2, i1, j1, i2, j2) ) { + // check if a loop-overlapping seed already exists + bool found = false; + for(std::vector< std::pair >::iterator it = seeds.begin(); it != seeds.end(); ++it) { + if (seedHandler->areLoopOverlapping(si1, si2, it->first, it->second)) { + found = true; + break; + } + } + if (!found) { + seeds.push_back(std::make_pair(si1, si2)); + } + } + return seeds; +} + +//////////////////////////////////////////////////////////////////////////// + +E_type +PredictionTrackerBasePairProb:: +getPartialSeedEnergy( const size_t si1, const size_t si2 + , const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , SeedHandler* seedHandler ) +{ + // trace S + Interaction interaction = Interaction(energy.getAccessibility1().getSequence(), energy.getAccessibility2().getAccessibilityOrigin().getSequence()); + const size_t sl1 = seedHandler->getSeedLength1(si1, si2); + const size_t sl2 = seedHandler->getSeedLength2(si1, si2); + interaction.basePairs.push_back( energy.getBasePair(si1, si2) ); + seedHandler->traceBackSeed( interaction, si1, si2 ); + interaction.basePairs.push_back( energy.getBasePair(si1+sl1-1, si2+sl2-1) ); + + E_type partE = 0; + size_t i1old = i1; + size_t i2old = i2; + + for (size_t i = 0; i < interaction.basePairs.size(); i++) { + // get index of current base pair + size_t s1 = energy.getIndex1(interaction.basePairs[i]); + size_t s2 = energy.getIndex2(interaction.basePairs[i]); + + if (s1 < i1 || s2 < i2) continue; + if (s1 > j1 && s2 < j2) break; + + if (!E_isINF(energy.getE_interLeft(i1old,s1,i2old,s2))) { + // add hybridization energy + partE += energy.getE_interLeft(i1old,s1,i2old,s2); + // store + i1old = s1; + i2old = s2; + } + } + return partE; +} + +//////////////////////////////////////////////////////////////////////////// + +Z_type +PredictionTrackerBasePairProb:: +getHybridZ( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , PredictorMfeEns *predictor) +{ + Z_type partZ = predictor->getHybridZ(i1, j1, i2, j2); + if (Z_equal(partZ, 0)) { + size_t key = generateMapKey(i1, j1, i2, j2); + if ( Z_partitions.find(key) == Z_partitions.end() ) { + partZ = Z_type(0); + } else { + partZ = Z_partitions[key].partZ; + } + } + return partZ; +} + +//////////////////////////////////////////////////////////////////////////// + +void +PredictionTrackerBasePairProb:: +updateHybridZ( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , const Z_type partZ ) +{ + size_t key = generateMapKey(i1, j1, i2, j2); + ZPartition zPartition; + zPartition.i1 = i1; + zPartition.j1 = j1; + zPartition.i2 = i2; + zPartition.j2 = j2; + zPartition.partZ = partZ; + Z_partitions[key] = zPartition; +} + +//////////////////////////////////////////////////////////////////////////// + size_t PredictionTrackerBasePairProb:: generateMapKey( const size_t i1, const size_t j1 diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index 9058be5a..458b0061 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -64,10 +64,101 @@ class PredictionTrackerBasePairProb: public PredictionTracker * Updates the probability information. * * @param predictor the predictor providing the probability information + * @param seedHandler the seedHandler of the predictor (NULL if noseed predictior) */ virtual void - updateZ( PredictorMfeEns *predictor ) override; + updateZ( PredictorMfeEns *predictor, SeedHandler* seedHandler ) override; + + /** + * Compute partition function of the + * the subregion (i1, j1, i2, j2) + * @param i1 region index + * @param j1 region index + * @param i2 region index + * @param j2 region index + * @param predictor the predictor providing the probability information + * @param seedHandler the seedHandler of the predictor + */ + void + computeMissingZ( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , PredictorMfeEns *predictor + , SeedHandler* seedHandler ); + + /** + * Check if full seed exists in the region (i1, j1, i2, j2) + * @param i1 region index + * @param j1 region index + * @param i2 region index + * @param j2 region index + * @param seedHandler the seedHandler of the predictor + * + * @return true if region contains a full seed + */ + bool + isFullSeedinRegion( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , SeedHandler* seedHandler ); + + /** + * Get leftmost seeds containing basepair (k1, k2) + * @param k1 base pair index + * @param k2 base pair index + * @param seedHandler the seedHandler of the predictor + * + * @return vector of pairs containing the left-most seed of each + * loop-overlapping cluster of seeds containing base pair k + */ + std::vector< std::pair > + getLeftMostSeedsAtK( const size_t k1, const size_t k2 + , SeedHandler* seedHandler ); + + /** + * Get partial energy of seed (si1, si2) at region (i1, j1, i2, j2) + * @param i1 region index + * @param j1 region index + * @param i2 region index + * @param j2 region index + * @param seedHandler the seedHandler of the predictor + * + * @return energy of seed at given region + */ + E_type + getPartialSeedEnergy( const size_t si1, const size_t si2 + , const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , SeedHandler* seedHandler ); + + /** + * Access to the current partition function covering + * the interaction at region (i1, j1, i2, j2). + * @param i1 region index + * @param j1 region index + * @param i2 region index + * @param j2 region index + * @param predictor the predictor providing the probability information + * + * @return the hybridization partition function at given region + */ + Z_type + getHybridZ( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , PredictorMfeEns *predictor); + + /** + * Set the current partition function covering + * the interaction at region (i1, j1, i2, j2). + * @param i1 region index + * @param j1 region index + * @param i2 region index + * @param j2 region index + * @param partZ the new partition function for givent region + */ + void + updateHybridZ( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , const Z_type partZ ); protected: @@ -79,6 +170,15 @@ class PredictionTrackerBasePairProb: public PredictionTracker float prob; }; + //! data container to encode a site with respective partition function + struct ZPartition { + size_t i1; + size_t j1; + size_t i2; + size_t j2; + Z_type partZ; + }; + //! energy handler used for predictions const InteractionEnergy & energy; @@ -88,12 +188,12 @@ class PredictionTrackerBasePairProb: public PredictionTracker //! threshold used to draw probabilities in dotplot const Z_type probabilityThreshold; - //! overall partition function of all reported interactions - Z_type overallZ; - //! map storing structure probabilities std::unordered_map structureProbs; + //! map storing missing Z partitions for a given interaction + std::unordered_map Z_partitions; + /** * Generates key for storing values in map */ diff --git a/src/IntaRNA/PredictionTrackerHub.h b/src/IntaRNA/PredictionTrackerHub.h index a3a65152..fc572b9c 100644 --- a/src/IntaRNA/PredictionTrackerHub.h +++ b/src/IntaRNA/PredictionTrackerHub.h @@ -70,7 +70,7 @@ class PredictionTrackerHub: public PredictionTracker */ virtual void - updateZ( PredictorMfeEns *predictor ) override; + updateZ( PredictorMfeEns *predictor, SeedHandler* seedHandler ) override; /** * Adds a new PredictionTracker to the forwarding list. @@ -206,11 +206,11 @@ updateOptimumCalled( const size_t i1, const size_t j1 inline void PredictionTrackerHub:: -updateZ( PredictorMfeEns *predictor ) +updateZ( PredictorMfeEns *predictor, SeedHandler* seedHandler ) { // forward to all in list for (auto trackIt=trackList.begin(); trackIt!=trackList.end(); trackIt++) { - (*trackIt)->updateZ(predictor); + (*trackIt)->updateZ(predictor, seedHandler); } } diff --git a/src/IntaRNA/PredictorMfeEns.cpp b/src/IntaRNA/PredictorMfeEns.cpp index 36fdc50a..f11385a3 100644 --- a/src/IntaRNA/PredictorMfeEns.cpp +++ b/src/IntaRNA/PredictorMfeEns.cpp @@ -15,7 +15,6 @@ PredictorMfeEns::PredictorMfeEns( ) : PredictorMfe(energy,output,predTracker) , overallZ(0) - , overallHybridZ(0) { } @@ -48,15 +47,6 @@ getOverallZ() const //////////////////////////////////////////////////////////////////////////// -Z_type -PredictorMfeEns:: -getOverallHybridZ() const -{ - return overallHybridZ; -} - -//////////////////////////////////////////////////////////////////////////// - Z_type PredictorMfeEns:: getHybridZ( const size_t i1, const size_t j1 @@ -89,10 +79,10 @@ getZ( const size_t i1, const size_t j1 void PredictorMfeEns:: -reportZ() +reportZ( SeedHandler* seedHandler ) { if (predTracker != NULL) { - predTracker->updateZ(this); + predTracker->updateZ(this, seedHandler); } } @@ -127,7 +117,6 @@ updateZ( const size_t i1, const size_t j1 #endif // add ED penalties etc. overallZ += partZ * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))); - overallHybridZ += partZ; // TODO : was soll das hier? // store partial Z diff --git a/src/IntaRNA/PredictorMfeEns.h b/src/IntaRNA/PredictorMfeEns.h index f80a26e2..8f56ca49 100644 --- a/src/IntaRNA/PredictorMfeEns.h +++ b/src/IntaRNA/PredictorMfeEns.h @@ -47,15 +47,6 @@ class PredictorMfeEns : public PredictorMfe { Z_type getOverallZ() const; - /** - * Access to the current overall hybridization partition function covering - * all interactions of the last predict() call. - * - * @return the overall partition function - */ - Z_type - getOverallHybridZ() const; - /** * Access to the current partition function covering * the interaction (i1, j1, i2, j2). @@ -80,7 +71,7 @@ class PredictorMfeEns : public PredictorMfe { * Report Z information to the prediction trackers */ void - reportZ(); + reportZ( SeedHandler *seedHandler ); private: @@ -116,10 +107,6 @@ class PredictorMfeEns : public PredictorMfe { //! its value is updated by updateZ() Z_type overallZ; - //! the overall hybrid partition function since initZ() was last called. - //! its value is updated by updateZ() - Z_type overallHybridZ; - // TODO move to subclass... //! map storing Z partitions for a given interaction std::unordered_map Z_partitions; diff --git a/src/IntaRNA/PredictorMfeEns2d.cpp b/src/IntaRNA/PredictorMfeEns2d.cpp index 2ebbfe9e..11793034 100644 --- a/src/IntaRNA/PredictorMfeEns2d.cpp +++ b/src/IntaRNA/PredictorMfeEns2d.cpp @@ -102,7 +102,7 @@ predict( const IndexRange & r1 // report mfe interaction reportOptima( outConstraint ); - reportZ(); + reportZ( NULL ); } //////////////////////////////////////////////////////////////////////////// diff --git a/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp b/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp index eef0b1bb..97cd25cf 100644 --- a/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp +++ b/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp @@ -81,6 +81,8 @@ predict( const IndexRange & r1 // trace back and output handler update reportOptima( outConstraint ); + reportZ( NULL ); + } diff --git a/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp b/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp index 47278bb8..f3db404f 100644 --- a/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp +++ b/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp @@ -145,6 +145,8 @@ predict( const IndexRange & r1, const IndexRange & r2 // report mfe interaction reportOptima( outConstraint ); + reportZ( &seedHandler ); + } ////////////////////////////////////////////////////////////////////////// From 83e2dd8508df8a7df3338c187234b31c9cf91c88 Mon Sep 17 00:00:00 2001 From: Frank Date: Fri, 13 Sep 2019 14:48:19 +0200 Subject: [PATCH 010/107] rebase fixes --- src/IntaRNA/PredictorMfeEns.cpp | 82 +++++-------------- src/IntaRNA/PredictorMfeEns.h | 9 -- src/IntaRNA/PredictorMfeEns2d.cpp | 4 +- src/IntaRNA/PredictorMfeEns2dHeuristic.cpp | 6 +- ...redictorMfeEns2dHeuristicSeedExtension.cpp | 6 +- .../PredictorMfeEns2dSeedExtension.cpp | 2 +- 6 files changed, 28 insertions(+), 81 deletions(-) diff --git a/src/IntaRNA/PredictorMfeEns.cpp b/src/IntaRNA/PredictorMfeEns.cpp index dd3856fc..687de14a 100644 --- a/src/IntaRNA/PredictorMfeEns.cpp +++ b/src/IntaRNA/PredictorMfeEns.cpp @@ -28,10 +28,10 @@ PredictorMfeEns::~PredictorMfeEns() void PredictorMfeEns:: -initZ( const OutputConstraint & outConstraint ) +initZ() { - // reinit overall partition function - overallZ = Z_type(0); + // reset storage + Z_partition.clear(); } //////////////////////////////////////////////////////////////////////////// @@ -40,7 +40,7 @@ Z_type PredictorMfeEns:: getOverallZ() const { - return overallZ; + return Zall; } //////////////////////////////////////////////////////////////////////////// @@ -50,11 +50,11 @@ PredictorMfeEns:: getHybridZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2) { - size_t key = generateMapKey(i1, j1, i2, j2); - if ( Z_partitions.find(key) == Z_partitions.end() ) { + Interaction::Boundary key(i1, j1, i2, j2); + if ( Z_partition.find(key) == Z_partition.end() ) { return Z_type(0); } else { - return Z_partitions[key].partZ; + return Z_partition[key]; } } @@ -65,11 +65,11 @@ PredictorMfeEns:: getZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2) { - size_t key = generateMapKey(i1, j1, i2, j2); - if ( Z_partitions.find(key) == Z_partitions.end() ) { + Interaction::Boundary key(i1, j1, i2, j2); + if ( Z_partition.find(key) == Z_partition.end() ) { return Z_type(0); } else { - return Z_partitions[key].partZ * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))); + return Z_partition[key] * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))); } } @@ -86,16 +86,6 @@ reportZ( SeedHandler* seedHandler ) //////////////////////////////////////////////////////////////////////////// -void -PredictorMfeEns:: -checkKeyBoundaries( const size_t maxLength ) -{ - // reset storage - Z_partition.clear(); -} - -//////////////////////////////////////////////////////////////////////////// - void PredictorMfeEns:: updateZ( const size_t i1, const size_t j1 @@ -103,47 +93,29 @@ updateZ( const size_t i1, const size_t j1 , const Z_type partZ ) { // check if something to be done - if (Z_equal(partZ,0) || Z_isINF(Zall)) + if (Z_equal(partZ,0)) return; // update overall partition function #if INTARNA_IN_DEBUG_MODE - if ( (std::numeric_limits::max() - (partZ*energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))))) <= Zall) { - LOG(WARNING) <<"PredictorMfeEns::updateZ() : partition function overflow! Recompile with larger partition function data type!"; - } -#endif - // add ED penalties etc. - Zall += partZ*energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))); - } else { -#if INTARNA_IN_DEBUG_MODE - if ( (std::numeric_limits::max() - partZ) <= Zall) { - LOG(WARNING) <<"PredictorMfeEns::updateZ() : partition function overflow! Recompile with larger partition function data type!"; - } -#endif - // just increase - Zall += partZ; + if ( (std::numeric_limits::max() - (partZ*energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))))) <= Zall) { + LOG(WARNING) <<"PredictorMfeEns::updateZ() : partition function overflow! Recompile with larger partition function data type!"; } #endif // add ED penalties etc. - overallZ += partZ * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))); + Zall += partZ * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))); // store partial Z - size_t key = generateMapKey(i1, j1, i2, j2); - if ( Z_partitions.find(key) == Z_partitions.end() ) { + Interaction::Boundary key(i1, j1, i2, j2); + if ( Z_partition.find(key) == Z_partition.end() ) { // create new entry - ZPartition zPartition; - zPartition.i1 = i1; - zPartition.j1 = j1; - zPartition.i2 = i2; - zPartition.j2 = j2; - zPartition.partZ = partZ; - Z_partitions[key] = zPartition; + Z_partition[key] = partZ; } else { // update entry - keyEntry->second += partZ; + Z_partition[key] += partZ; } - } + //////////////////////////////////////////////////////////////////////////// void @@ -214,21 +186,5 @@ traceBack( Interaction & interaction ) //////////////////////////////////////////////////////////////////////////// -size_t -PredictorMfeEns:: -generateMapKey( const size_t i1, const size_t j1 - , const size_t i2, const size_t j2 ) const -{ - size_t maxLength = std::max(energy.getAccessibility1().getMaxLength(), energy.getAccessibility2().getMaxLength()); - size_t key = 0; - key += i1; - key += j1 * pow(maxLength, 1); - key += i2 * pow(maxLength, 2); - key += j2 * pow(maxLength, 3); - return key; -} - -//////////////////////////////////////////////////////////////////////////// - } // namespace diff --git a/src/IntaRNA/PredictorMfeEns.h b/src/IntaRNA/PredictorMfeEns.h index 4765dbd9..33a6fd57 100644 --- a/src/IntaRNA/PredictorMfeEns.h +++ b/src/IntaRNA/PredictorMfeEns.h @@ -73,15 +73,6 @@ class PredictorMfeEns : public PredictorMfe { void reportZ( SeedHandler *seedHandler ); -private: - - /** - * Generates key for storing values in map - */ - size_t - generateMapKey( const size_t i1, const size_t j1 - , const size_t i2, const size_t j2 ) const; - protected: //! data container to encode a site with respective partition function diff --git a/src/IntaRNA/PredictorMfeEns2d.cpp b/src/IntaRNA/PredictorMfeEns2d.cpp index 8ae9f1ff..124ed5da 100644 --- a/src/IntaRNA/PredictorMfeEns2d.cpp +++ b/src/IntaRNA/PredictorMfeEns2d.cpp @@ -85,7 +85,7 @@ predict( const IndexRange & r1 } // report mfe interaction - reportOptima( outConstraint ); + reportOptima(); reportZ( NULL ); } @@ -198,7 +198,7 @@ fillHybridZ( const size_t j1, const size_t j2 // update mfe if needed if (callUpdateZ) { - updateZ(i1, j1, i2, j2, curZ, true); + updateZ(i1, j1, i2, j2, curZ); } } // complementary base pair diff --git a/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp b/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp index bf12e699..53ea06c2 100644 --- a/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp +++ b/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp @@ -134,7 +134,7 @@ fillHybridZ() // current best total energy value (covers to far E_init only) curCellEtotal = energy.getE(i1,i1+noLpShift, i2,i2+noLpShift ,energy.getE(curCell->val)); // update overall partition function information for initial bps only - updateZ( i1,curCell->j1, i2,curCell->j2, curCell->val, true ); + updateZ( i1,curCell->j1, i2,curCell->j2, curCell->val ); // iterate over all loop sizes w1 (seq1) and w2 (seq2) (minus 1) for (w1=1; w1-1 <= energy.getMaxInternalLoopSize1() && i1+w1+noLpShiftval; // update overall partition function information for current right extension - updateZ( i1,rightExt->j1, i2,rightExt->j2, curZ, true ); + updateZ( i1,rightExt->j1, i2,rightExt->j2, curZ ); // check if this combination yields better energy curEtotal = energy.getE(i1,rightExt->j1, i2,rightExt->j2, energy.getE(curZ)); @@ -177,7 +177,7 @@ fillHybridZ() } // w1 // update mfe if needed - updateZ( i1,curCell->j1, i2,curCell->j2, curCell->Z ); + updateZ( i1,curCell->j1, i2,curCell->j2, curCell->val ); } // valid base pair diff --git a/src/IntaRNA/PredictorMfeEns2dHeuristicSeedExtension.cpp b/src/IntaRNA/PredictorMfeEns2dHeuristicSeedExtension.cpp index 70ad628e..b6d6e2ad 100644 --- a/src/IntaRNA/PredictorMfeEns2dHeuristicSeedExtension.cpp +++ b/src/IntaRNA/PredictorMfeEns2dHeuristicSeedExtension.cpp @@ -138,7 +138,7 @@ fillHybridZ_right( const size_t sj1, const size_t sj2 updateOptRightZ( si1,sj1+r1,si2,sj2+r2, energy.getE(seedZ * rightExtZ * initZ) ); // update overall partition function information for true right-extensions of the current seed // seed only not covered due to min-val of r1,r2 - updateZ(si1, sj1+r1, si2, sj2+r2, seedZ * rightExtZ * initZ, true); + updateZ(si1, sj1+r1, si2, sj2+r2, seedZ * rightExtZ * initZ); } } @@ -172,7 +172,7 @@ fillHybridZ_left( const size_t si1, const size_t si2 ) if ( !Z_equal(curZ,0.0) ) { // Z( left + seed ); covers seed only - updateZ(si1-l1, sj1, si2-l2, sj2, curZ * seedZ, true); + updateZ(si1-l1, sj1, si2-l2, sj2, curZ * seedZ); // Z( left + seed + rightOpt ) and rightOpt true seed extension if ( l1 > 0 // true left seed extension @@ -183,7 +183,7 @@ fillHybridZ_left( const size_t si1, const size_t si2 ) && j2opt+1-(si2-l2) <= energy.getAccessibility2().getMaxLength() ) { - updateZ(si1-l1, j1opt, si2-l2, j2opt, curZ * seedZ * rightOptZ, true); + updateZ(si1-l1, j1opt, si2-l2, j2opt, curZ * seedZ * rightOptZ); } } } // i2 diff --git a/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp b/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp index be8e4000..df27303c 100644 --- a/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp +++ b/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp @@ -115,7 +115,7 @@ predict( const IndexRange & r1, const IndexRange & r2 ) // check complementarity of boundary if (Z_equal(hybridZ_right(r1,r2),0.0)) continue; // compute partition function given the current seed - updateZ(si1-l1, sj1+r1, si2-l2, sj2+r2, hybridZ_left(l1,l2) * seedZ * hybridZ_right(r1,r2), true); + updateZ(si1-l1, sj1+r1, si2-l2, sj2+r2, hybridZ_left(l1,l2) * seedZ * hybridZ_right(r1,r2)); } // r2 } // l2 From a2c4d75e01dccf1cdf088fafe0729efea23ac715 Mon Sep 17 00:00:00 2001 From: Frank Date: Fri, 13 Sep 2019 18:45:06 +0200 Subject: [PATCH 011/107] fixed some missing changes --- src/IntaRNA/PredictorMfeEns.cpp | 33 ++++++++++++------- src/IntaRNA/PredictorMfeEns.h | 8 +++-- src/IntaRNA/PredictorMfeEns2d.cpp | 2 +- src/IntaRNA/PredictorMfeEns2dHeuristic.cpp | 7 ++-- ...redictorMfeEns2dHeuristicSeedExtension.cpp | 6 ++-- .../PredictorMfeEns2dSeedExtension.cpp | 2 +- src/IntaRNA/PredictorMfeEnsSeedOnly.cpp | 2 -- 7 files changed, 35 insertions(+), 25 deletions(-) diff --git a/src/IntaRNA/PredictorMfeEns.cpp b/src/IntaRNA/PredictorMfeEns.cpp index 687de14a..ac02ec61 100644 --- a/src/IntaRNA/PredictorMfeEns.cpp +++ b/src/IntaRNA/PredictorMfeEns.cpp @@ -90,31 +90,42 @@ void PredictorMfeEns:: updateZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2 - , const Z_type partZ ) + , const Z_type partZ + , const bool isHybridZ ) { // check if something to be done - if (Z_equal(partZ,0)) + if (Z_equal(partZ,0) || Z_isINF(Zall)) return; // update overall partition function + if (isHybridZ) { #if INTARNA_IN_DEBUG_MODE - if ( (std::numeric_limits::max() - (partZ*energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))))) <= Zall) { - LOG(WARNING) <<"PredictorMfeEns::updateZ() : partition function overflow! Recompile with larger partition function data type!"; - } + if ( (std::numeric_limits::max() - (partZ*energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))))) <= Zall) { + LOG(WARNING) <<"PredictorMfeEns::updateZ() : partition function overflow! Recompile with larger partition function data type!"; + } +#endif + // add ED penalties etc. + Zall += partZ*energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))); + } else { +#if INTARNA_IN_DEBUG_MODE + if ( (std::numeric_limits::max() - partZ) <= Zall) { + LOG(WARNING) <<"PredictorMfeEns::updateZ() : partition function overflow! Recompile with larger partition function data type!"; + } #endif - // add ED penalties etc. - Zall += partZ * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))); + // just increase + Zall += partZ; + } // store partial Z - Interaction::Boundary key(i1, j1, i2, j2); + Interaction::Boundary key(i1,j1,i2,j2); + auto keyEntry = Z_partition.find(key); if ( Z_partition.find(key) == Z_partition.end() ) { - // create new entry Z_partition[key] = partZ; } else { // update entry - Z_partition[key] += partZ; + keyEntry->second += partZ; } -} +} //////////////////////////////////////////////////////////////////////////// diff --git a/src/IntaRNA/PredictorMfeEns.h b/src/IntaRNA/PredictorMfeEns.h index 33a6fd57..e126085c 100644 --- a/src/IntaRNA/PredictorMfeEns.h +++ b/src/IntaRNA/PredictorMfeEns.h @@ -117,13 +117,17 @@ class PredictorMfeEns : public PredictorMfe { * @param j1 the index of the first sequence interacting with j2 * @param i2 the index of the second sequence interacting with i1 * @param j2 the index of the second sequence interacting with j1 - * @param partFunct the hybridization partition function of the interaction + * @param partFunct the partition function of the interaction + * @param isHybridZ whether or not the given Z is only covering + * hybridization energy terms (init+loops) or the total + * interaction energy */ virtual void updateZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2 - , const Z_type partFunct ); + , const Z_type partFunct + , const bool isHybridZ ); /** * Calls for the stored Z_partition information updateOptima() before diff --git a/src/IntaRNA/PredictorMfeEns2d.cpp b/src/IntaRNA/PredictorMfeEns2d.cpp index 124ed5da..819f7c46 100644 --- a/src/IntaRNA/PredictorMfeEns2d.cpp +++ b/src/IntaRNA/PredictorMfeEns2d.cpp @@ -198,7 +198,7 @@ fillHybridZ( const size_t j1, const size_t j2 // update mfe if needed if (callUpdateZ) { - updateZ(i1, j1, i2, j2, curZ); + updateZ(i1, j1, i2, j2, curZ, true); } } // complementary base pair diff --git a/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp b/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp index 53ea06c2..6adb7e5e 100644 --- a/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp +++ b/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp @@ -134,7 +134,7 @@ fillHybridZ() // current best total energy value (covers to far E_init only) curCellEtotal = energy.getE(i1,i1+noLpShift, i2,i2+noLpShift ,energy.getE(curCell->val)); // update overall partition function information for initial bps only - updateZ( i1,curCell->j1, i2,curCell->j2, curCell->val ); + updateZ( i1,curCell->j1, i2,curCell->j2, curCell->val, true ); // iterate over all loop sizes w1 (seq1) and w2 (seq2) (minus 1) for (w1=1; w1-1 <= energy.getMaxInternalLoopSize1() && i1+w1+noLpShiftval; // update overall partition function information for current right extension - updateZ( i1,rightExt->j1, i2,rightExt->j2, curZ ); + updateZ( i1,rightExt->j1, i2,rightExt->j2, curZ, true ); // check if this combination yields better energy curEtotal = energy.getE(i1,rightExt->j1, i2,rightExt->j2, energy.getE(curZ)); @@ -176,9 +176,6 @@ fillHybridZ() } // w2 } // w1 - // update mfe if needed - updateZ( i1,curCell->j1, i2,curCell->j2, curCell->val ); - } // valid base pair } // i2 diff --git a/src/IntaRNA/PredictorMfeEns2dHeuristicSeedExtension.cpp b/src/IntaRNA/PredictorMfeEns2dHeuristicSeedExtension.cpp index b6d6e2ad..70ad628e 100644 --- a/src/IntaRNA/PredictorMfeEns2dHeuristicSeedExtension.cpp +++ b/src/IntaRNA/PredictorMfeEns2dHeuristicSeedExtension.cpp @@ -138,7 +138,7 @@ fillHybridZ_right( const size_t sj1, const size_t sj2 updateOptRightZ( si1,sj1+r1,si2,sj2+r2, energy.getE(seedZ * rightExtZ * initZ) ); // update overall partition function information for true right-extensions of the current seed // seed only not covered due to min-val of r1,r2 - updateZ(si1, sj1+r1, si2, sj2+r2, seedZ * rightExtZ * initZ); + updateZ(si1, sj1+r1, si2, sj2+r2, seedZ * rightExtZ * initZ, true); } } @@ -172,7 +172,7 @@ fillHybridZ_left( const size_t si1, const size_t si2 ) if ( !Z_equal(curZ,0.0) ) { // Z( left + seed ); covers seed only - updateZ(si1-l1, sj1, si2-l2, sj2, curZ * seedZ); + updateZ(si1-l1, sj1, si2-l2, sj2, curZ * seedZ, true); // Z( left + seed + rightOpt ) and rightOpt true seed extension if ( l1 > 0 // true left seed extension @@ -183,7 +183,7 @@ fillHybridZ_left( const size_t si1, const size_t si2 ) && j2opt+1-(si2-l2) <= energy.getAccessibility2().getMaxLength() ) { - updateZ(si1-l1, j1opt, si2-l2, j2opt, curZ * seedZ * rightOptZ); + updateZ(si1-l1, j1opt, si2-l2, j2opt, curZ * seedZ * rightOptZ, true); } } } // i2 diff --git a/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp b/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp index df27303c..be8e4000 100644 --- a/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp +++ b/src/IntaRNA/PredictorMfeEns2dSeedExtension.cpp @@ -115,7 +115,7 @@ predict( const IndexRange & r1, const IndexRange & r2 ) // check complementarity of boundary if (Z_equal(hybridZ_right(r1,r2),0.0)) continue; // compute partition function given the current seed - updateZ(si1-l1, sj1+r1, si2-l2, sj2+r2, hybridZ_left(l1,l2) * seedZ * hybridZ_right(r1,r2)); + updateZ(si1-l1, sj1+r1, si2-l2, sj2+r2, hybridZ_left(l1,l2) * seedZ * hybridZ_right(r1,r2), true); } // r2 } // l2 diff --git a/src/IntaRNA/PredictorMfeEnsSeedOnly.cpp b/src/IntaRNA/PredictorMfeEnsSeedOnly.cpp index 921a5367..676399ea 100644 --- a/src/IntaRNA/PredictorMfeEnsSeedOnly.cpp +++ b/src/IntaRNA/PredictorMfeEnsSeedOnly.cpp @@ -83,8 +83,6 @@ predict( const IndexRange & r1, const IndexRange & r2 ) const E_type seedEhybrid = seedHandler.getSeedE(i1,i2) + energy.getE_init(); // report seed energy (including initialization term) updateOptima( i1, j1, i2, j2, seedEhybrid, true, false ); - // update partition function - updateZ( i1, j1, i2, j2, energy.getBoltzmannWeight(seedEhybrid) ); } // report mfe interaction From b6e06e0e74659b70eb31e130d424b386013a6622 Mon Sep 17 00:00:00 2001 From: Frank Date: Sat, 14 Sep 2019 09:57:13 +0200 Subject: [PATCH 012/107] added test for Zall --- tests/Makefile.am | 6 +-- tests/ZAll_test.cpp | 97 +++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 99 insertions(+), 4 deletions(-) create mode 100644 tests/ZAll_test.cpp diff --git a/tests/Makefile.am b/tests/Makefile.am index b2f67b71..feadf185 100644 --- a/tests/Makefile.am +++ b/tests/Makefile.am @@ -18,7 +18,7 @@ SH_LOG_COMPILER = $(SHELL) dist_check_SCRIPTS = runIntaRNA.sh # the program to build -check_PROGRAMS = runApiTests +check_PROGRAMS = runApiTests # test sources runApiTests_SOURCES = \ @@ -53,6 +53,7 @@ runApiTests_SOURCES = \ SeedHandlerNoBulge_test.cpp \ SeedHandlerMfe_test.cpp \ SeedHandlerIdxOffset_test.cpp \ + ZAll_test.cpp \ runApiTests.cpp # add IntaRNA lib for linking @@ -64,6 +65,3 @@ LIBS= -L$(top_builddir)/src/IntaRNA -lIntaRNA \ runApiTests_CXXFLAGS = -I$(top_builddir)/src \ @AM_CXXFLAGS@ @CXXFLAGS@ \ -DELPP_NO_LOG_TO_FILE - - - \ No newline at end of file diff --git a/tests/ZAll_test.cpp b/tests/ZAll_test.cpp new file mode 100644 index 00000000..93091858 --- /dev/null +++ b/tests/ZAll_test.cpp @@ -0,0 +1,97 @@ +#include "catch.hpp" + +#undef NDEBUG + +#include "IntaRNA/RnaSequence.h" +#include "IntaRNA/AccessibilityDisabled.h" +#include "IntaRNA/InteractionEnergyBasePair.h" +#include "IntaRNA/Interaction.h" +#include "IntaRNA/ReverseAccessibility.h" +#include "IntaRNA/PredictorMfeEns2d.h" +#include "IntaRNA/OutputHandlerInteractionList.h" + +using namespace IntaRNA; + +#include + +TEST_CASE( "ZAll", "[ZAll]" ) { + + // setup easylogging++ stuff if not already done + #include "testEasyLoggingSetup.icc" + + SECTION("case 1: check value") { + RnaSequence r1("r1", "GG"); + RnaSequence r2("r2", "CC"); + AccessibilityDisabled acc1(r1, 0, NULL); + AccessibilityDisabled acc2(r2, 0, NULL); + ReverseAccessibility racc(acc2); + InteractionEnergyBasePair energy(acc1, racc); + + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); + OutputHandlerInteractionList out(outC, 1); + + PredictorMfeEns2d predictor(energy, out, NULL); + + IndexRange idx1(0,r1.lastPos); + IndexRange idx2(0,r2.lastPos); + + predictor.predict(idx1,idx2); + + Z_type boltzmannSum = 4 * energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + + 1 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)); + + REQUIRE(std::abs(predictor.getZall() - boltzmannSum) < std::pow(10, -13)); + } + + SECTION("case 2: check value") { + RnaSequence r1("r1", "GGG"); + RnaSequence r2("r2", "CCC"); + AccessibilityDisabled acc1(r1, 0, NULL); + AccessibilityDisabled acc2(r2, 0, NULL); + ReverseAccessibility racc(acc2); + InteractionEnergyBasePair energy(acc1, racc); + + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); + OutputHandlerInteractionList out(outC, 1); + + PredictorMfeEns2d predictor(energy, out, NULL); + + IndexRange idx1(0,r1.lastPos); + IndexRange idx2(0,r2.lastPos); + + predictor.predict(idx1,idx2); + + Z_type boltzmannSum = 9 * energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + + 9 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + + 1 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)); + + REQUIRE(std::abs(predictor.getZall() - boltzmannSum) < std::pow(10, -13)); + } + + SECTION("case 3: check value") { + RnaSequence r1("r1", "GGGG"); + RnaSequence r2("r2", "CCCC"); + AccessibilityDisabled acc1(r1, 0, NULL); + AccessibilityDisabled acc2(r2, 0, NULL); + ReverseAccessibility racc(acc2); + InteractionEnergyBasePair energy(acc1, racc); + + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); + OutputHandlerInteractionList out(outC, 1); + + PredictorMfeEns2d predictor(energy, out, NULL); + + IndexRange idx1(0,r1.lastPos); + IndexRange idx2(0,r2.lastPos); + + predictor.predict(idx1,idx2); + + Z_type boltzmannSum = 16 * energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + + 36 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + + 16 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) + + 1 * energy.getBoltzmannWeight(Ekcal_2_E(-4.0)); + + REQUIRE(std::abs(predictor.getZall() - boltzmannSum) < std::pow(10, -12)); + } + +} From 3205b3ee838af0604aa6ce07dde0de6193f89e88 Mon Sep 17 00:00:00 2001 From: Frank Date: Sat, 14 Sep 2019 12:02:19 +0200 Subject: [PATCH 013/107] refactored predictionTrackerBasePairProb --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 73 +++++-------------- src/IntaRNA/PredictionTrackerBasePairProb.h | 32 ++------ src/IntaRNA/PredictorMfeEns.cpp | 9 --- src/IntaRNA/PredictorMfeEns.h | 18 ----- 4 files changed, 24 insertions(+), 108 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 42b238cf..4c72f491 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -63,13 +63,8 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) for (size_t i1 = 0; i1 < s1-n1+1; i1++) { for (size_t i2 = 0; i2 < s2-n2+1; i2++) { if (!Z_equal(predictor->getZ(1, i1 + n1 - 1, i2, i2 + n2 - 1), 0)) { - StructureProb sProb; - sProb.i1 = i1; - sProb.j1 = i1 + n1 - 1; - sProb.i2 = i2; - sProb.j2 = i2 + n2 - 1; - sProb.prob = predictor->getZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) / predictor->getOverallZ(); - structureProbs[generateMapKey(i1, i1 + n1 -1, i2, i2 + n2 - 1)] = sProb; + Interaction::Boundary key(i1, i1 + n1 -1, i2, i2 + n2 - 1); + structureProbs[key] = predictor->getZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) / predictor->getZall();; } } } @@ -85,11 +80,6 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) size_t j1 = i1 + w1 - 1; size_t j2 = i2 + w2 - 1; Z_type prob = 0.0; - StructureProb sProb; - sProb.i1 = i1; - sProb.j1 = j1; - sProb.i2 = i2; - sProb.j2 = j2; // if seed-based prediction, compute missing Z values if (seedHandler != NULL && i1 != j1 && i2 != j2 && Z_equal(predictor->getZ(i1, j1, i2, j2), 0)) { @@ -110,12 +100,12 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) if (r2-l2 > energy.getMaxInternalLoopSize2()+1) break; if (l1 == i1 && l2 == i2 && j1 == r1 && j2 == r2) { - prob += predictor->getZ(i1, j1, i2, j2) / predictor->getOverallZ(); + prob += predictor->getZ(i1, j1, i2, j2) / predictor->getZall(); } else { // get outer probability - size_t key = generateMapKey(l1, r1, l2, r2); + Interaction::Boundary key(l1, r1, l2, r2); if ( structureProbs.find(key) != structureProbs.end() && !Z_equal(predictor->getZ(l1, r1, l2, r2), 0)) { - prob += (structureProbs[key].prob + prob += (structureProbs[key] * energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2)) * getHybridZ(i1, j1, i2, j2, predictor) * energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2)) @@ -129,8 +119,8 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // store structure probability if (prob > 0) { - sProb.prob = prob; - structureProbs[generateMapKey(i1, j1, i2, j2)] = sProb; + Interaction::Boundary key(i1, j1, i2, j2); + structureProbs[key] = prob; } } // i2 @@ -143,18 +133,14 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) struct vrna_elem_prob_s plist2[s1*s2+1]; size_t i = 0; - for (std::unordered_map::const_iterator it = structureProbs.begin(); it != structureProbs.end(); ++it) + for (auto it = structureProbs.begin(); it != structureProbs.end(); ++it) { - if (it->second.i1 == it->second.j1 && it->second.i2 == it->second.j2 && it->second.prob > probabilityThreshold) { - LOG(DEBUG) << "prob at " << it->second.i1 << ":" << it->second.j1 << ":" << it->second.i2 << ":" << it->second.j2 << " = " << it->second.prob; - plist1[i].i = it->second.i1; - plist1[i].j = s1 + it->second.i2; - plist1[i].p = it->second.prob; + if (it->first.i1 == it->first.j1 && it->first.i2 == it->first.j2 && it->second > probabilityThreshold) { + LOG(DEBUG) << "prob at " << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << " = " << it->second; + plist1[i].i = it->first.i1 + 1; + plist1[i].j = s1 + it->first.i2 + 1; + plist1[i].p = it->second; plist1[i].type = 0; // base-pair prob - plist2[i].i = it->second.i1; - plist2[i].j = s1 + it->second.i2; - plist2[i].p = it->second.prob; - plist2[i].type = 0; // base-pair prob i++; } } @@ -424,11 +410,11 @@ getHybridZ( const size_t i1, const size_t j1 { Z_type partZ = predictor->getHybridZ(i1, j1, i2, j2); if (Z_equal(partZ, 0)) { - size_t key = generateMapKey(i1, j1, i2, j2); - if ( Z_partitions.find(key) == Z_partitions.end() ) { + Interaction::Boundary key(i1, j1, i2, j2); + if ( Z_partition.find(key) == Z_partition.end() ) { partZ = Z_type(0); } else { - partZ = Z_partitions[key].partZ; + partZ = Z_partition[key]; } } return partZ; @@ -442,30 +428,9 @@ updateHybridZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2 , const Z_type partZ ) { - size_t key = generateMapKey(i1, j1, i2, j2); - ZPartition zPartition; - zPartition.i1 = i1; - zPartition.j1 = j1; - zPartition.i2 = i2; - zPartition.j2 = j2; - zPartition.partZ = partZ; - Z_partitions[key] = zPartition; -} - -//////////////////////////////////////////////////////////////////////////// - -size_t -PredictionTrackerBasePairProb:: -generateMapKey( const size_t i1, const size_t j1 - , const size_t i2, const size_t j2 ) const -{ - size_t maxLength = std::max(energy.getAccessibility1().getMaxLength(), energy.getAccessibility2().getMaxLength()); - size_t key = 0; - key += i1; - key += j1 * pow(maxLength, 1); - key += i2 * pow(maxLength, 2); - key += j2 * pow(maxLength, 3); - return key; + Interaction::Boundary key(i1,j1,i2,j2); + auto keyEntry = Z_partition.find(key); + keyEntry->second = partZ; } //////////////////////////////////////////////////////////////////////////// diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index 458b0061..117c2d97 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -18,6 +18,9 @@ namespace IntaRNA { * and prints them as a dot plot * * The information is written to stream on destruction. + * + * @author Frank Gelhausen + * */ class PredictionTrackerBasePairProb: public PredictionTracker { @@ -162,23 +165,6 @@ class PredictionTrackerBasePairProb: public PredictionTracker protected: - struct StructureProb { - size_t i1; - size_t j1; - size_t i2; - size_t j2; - float prob; - }; - - //! data container to encode a site with respective partition function - struct ZPartition { - size_t i1; - size_t j1; - size_t i2; - size_t j2; - Z_type partZ; - }; - //! energy handler used for predictions const InteractionEnergy & energy; @@ -189,18 +175,10 @@ class PredictionTrackerBasePairProb: public PredictionTracker const Z_type probabilityThreshold; //! map storing structure probabilities - std::unordered_map structureProbs; + std::unordered_map structureProbs; //! map storing missing Z partitions for a given interaction - std::unordered_map Z_partitions; - - /** - * Generates key for storing values in map - */ - virtual - size_t - generateMapKey( const size_t i1, const size_t j1 - , const size_t i2, const size_t j2 ) const; + std::unordered_map Z_partition; }; diff --git a/src/IntaRNA/PredictorMfeEns.cpp b/src/IntaRNA/PredictorMfeEns.cpp index ac02ec61..fbc72d84 100644 --- a/src/IntaRNA/PredictorMfeEns.cpp +++ b/src/IntaRNA/PredictorMfeEns.cpp @@ -36,15 +36,6 @@ initZ() //////////////////////////////////////////////////////////////////////////// -Z_type -PredictorMfeEns:: -getOverallZ() const -{ - return Zall; -} - -//////////////////////////////////////////////////////////////////////////// - Z_type PredictorMfeEns:: getHybridZ( const size_t i1, const size_t j1 diff --git a/src/IntaRNA/PredictorMfeEns.h b/src/IntaRNA/PredictorMfeEns.h index e126085c..d0f56bcd 100644 --- a/src/IntaRNA/PredictorMfeEns.h +++ b/src/IntaRNA/PredictorMfeEns.h @@ -38,15 +38,6 @@ class PredictorMfeEns : public PredictorMfe { virtual ~PredictorMfeEns(); - /** - * Access to the current overall partition function (including accessibility energies) - * covering all interactions of the last predict() call. - * - * @return the overall partition function - */ - Z_type - getOverallZ() const; - /** * Access to the current partition function covering * the interaction (i1, j1, i2, j2). @@ -75,15 +66,6 @@ class PredictorMfeEns : public PredictorMfe { protected: - //! data container to encode a site with respective partition function - struct ZPartition { - size_t i1; - size_t j1; - size_t i2; - size_t j2; - Z_type partZ; - }; - //! access to the interaction energy handler of the super class using PredictorMfe::energy; From 3158bf3b0bf26d5e7a9db0771d0da2a86fa517ac Mon Sep 17 00:00:00 2001 From: Frank Date: Sat, 14 Sep 2019 12:12:09 +0200 Subject: [PATCH 014/107] changed getZ -> getHybridZ + added default argument to reportZ --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 10 +++++----- src/IntaRNA/PredictorMfeEns.h | 2 +- src/IntaRNA/PredictorMfeEns2d.cpp | 2 +- src/IntaRNA/PredictorMfeEns2dHeuristic.cpp | 2 +- 4 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 4c72f491..6b46dcff 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -62,9 +62,9 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // calculate initial probabilities (for max window length) for (size_t i1 = 0; i1 < s1-n1+1; i1++) { for (size_t i2 = 0; i2 < s2-n2+1; i2++) { - if (!Z_equal(predictor->getZ(1, i1 + n1 - 1, i2, i2 + n2 - 1), 0)) { + if (!Z_equal(predictor->getHybridZ(1, i1 + n1 - 1, i2, i2 + n2 - 1), 0)) { Interaction::Boundary key(i1, i1 + n1 -1, i2, i2 + n2 - 1); - structureProbs[key] = predictor->getZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) / predictor->getZall();; + structureProbs[key] = predictor->getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) / predictor->getZall();; } } } @@ -82,7 +82,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) Z_type prob = 0.0; // if seed-based prediction, compute missing Z values - if (seedHandler != NULL && i1 != j1 && i2 != j2 && Z_equal(predictor->getZ(i1, j1, i2, j2), 0)) { + if (seedHandler != NULL && i1 != j1 && i2 != j2 && Z_equal(predictor->getHybridZ(i1, j1, i2, j2), 0)) { LOG(DEBUG) << "missing Z at " << i1 << ":" << j1 << ":" << i2 << ":" << j2; computeMissingZ(i1, j1, i2, j2, predictor, seedHandler); } else { @@ -100,11 +100,11 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) if (r2-l2 > energy.getMaxInternalLoopSize2()+1) break; if (l1 == i1 && l2 == i2 && j1 == r1 && j2 == r2) { - prob += predictor->getZ(i1, j1, i2, j2) / predictor->getZall(); + prob += predictor->getHybridZ(i1, j1, i2, j2) / predictor->getZall(); } else { // get outer probability Interaction::Boundary key(l1, r1, l2, r2); - if ( structureProbs.find(key) != structureProbs.end() && !Z_equal(predictor->getZ(l1, r1, l2, r2), 0)) { + if ( structureProbs.find(key) != structureProbs.end() && !Z_equal(predictor->getHybridZ(l1, r1, l2, r2), 0)) { prob += (structureProbs[key] * energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2)) * getHybridZ(i1, j1, i2, j2, predictor) diff --git a/src/IntaRNA/PredictorMfeEns.h b/src/IntaRNA/PredictorMfeEns.h index d0f56bcd..a2702a51 100644 --- a/src/IntaRNA/PredictorMfeEns.h +++ b/src/IntaRNA/PredictorMfeEns.h @@ -62,7 +62,7 @@ class PredictorMfeEns : public PredictorMfe { * Report Z information to the prediction trackers */ void - reportZ( SeedHandler *seedHandler ); + reportZ( SeedHandler *seedHandler = NULL ); protected: diff --git a/src/IntaRNA/PredictorMfeEns2d.cpp b/src/IntaRNA/PredictorMfeEns2d.cpp index 819f7c46..4a971f89 100644 --- a/src/IntaRNA/PredictorMfeEns2d.cpp +++ b/src/IntaRNA/PredictorMfeEns2d.cpp @@ -87,7 +87,7 @@ predict( const IndexRange & r1 // report mfe interaction reportOptima(); - reportZ( NULL ); + reportZ(); } //////////////////////////////////////////////////////////////////////////// diff --git a/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp b/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp index 810eb373..6db74533 100644 --- a/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp +++ b/src/IntaRNA/PredictorMfeEns2dHeuristic.cpp @@ -71,7 +71,7 @@ predict( const IndexRange & r1 // trace back and output handler update reportOptima(); - reportZ( NULL ); + reportZ(); } From 019422fcdeeaec96a679b8b2633e447fa0eb79f2 Mon Sep 17 00:00:00 2001 From: Frank Date: Sun, 15 Sep 2019 13:50:51 +0200 Subject: [PATCH 015/107] fixed basepairProb tracker bugs + added test --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 58 +++++++++++++------ tests/ZAll_test.cpp | 25 ++++++++ 2 files changed, 65 insertions(+), 18 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 6b46dcff..0d450322 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -62,10 +62,12 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // calculate initial probabilities (for max window length) for (size_t i1 = 0; i1 < s1-n1+1; i1++) { for (size_t i2 = 0; i2 < s2-n2+1; i2++) { - if (!Z_equal(predictor->getHybridZ(1, i1 + n1 - 1, i2, i2 + n2 - 1), 0)) { + LOG(DEBUG) << i1 << ":" << i1 + n1 - 1 << ":" << i2 << ":" << i2 + n2 - 1 << " = " << predictor->getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1); + //if (!Z_equal(predictor->getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1), 0)) { Interaction::Boundary key(i1, i1 + n1 -1, i2, i2 + n2 - 1); - structureProbs[key] = predictor->getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) / predictor->getZall();; - } + LOG(DEBUG) << ( predictor->getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) * energy.getBoltzmannWeight(energy.getED1(i1, i1 + n1 - 1) + energy.getED2(i2, i2 + n2 - 1)) ) / predictor->getZall(); + structureProbs[key] = ( predictor->getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) * energy.getBoltzmannWeight(energy.getED1(i1, i1 + n1 - 1) + energy.getED2(i2, i2 + n2 - 1)) ) / predictor->getZall(); + //} } } @@ -82,16 +84,31 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) Z_type prob = 0.0; // if seed-based prediction, compute missing Z values - if (seedHandler != NULL && i1 != j1 && i2 != j2 && Z_equal(predictor->getHybridZ(i1, j1, i2, j2), 0)) { + /*if (seedHandler != NULL && i1 != j1 && i2 != j2 && Z_equal(predictor->getHybridZ(i1, j1, i2, j2), 0)) { LOG(DEBUG) << "missing Z at " << i1 << ":" << j1 << ":" << i2 << ":" << j2; computeMissingZ(i1, j1, i2, j2, predictor, seedHandler); } else { LOG(DEBUG) << "found Z at " << i1 << ":" << j1 << ":" << i2 << ":" << j2 << " with Z = " << getHybridZ(i1, j1, i2, j2, predictor); - } - - // loop over combinations of (0..i), (j..|s|) - for (size_t l1 = 0; l1 <= i1; l1++) { - for (size_t l2 = 0; l2 <= i2; l2++) { + }*/ + + LOG(DEBUG) << "window " << i1 << ":" << j1 << ":" << i2 << ":" << j2; + + // TODO: check for case distinction + // ||| + // | | + // are not treated separately, resulting in + // (1,1) having higher probability than (0,0) and (2,2) + // in case of RNA sequences GGG and CCC + + // loop over combinations of (l..i), (j..r) + /* + for (size_t l1 = i1+1; l1-- > 0 && i1 - l1 < 2; ) { + for (size_t l2 = i2+1; l2-- > 0 && i2 - l2 < 2; ) { + for (size_t r1 = j1; r1 <= std::min(s1-1, j1+1); r1++) { + for (size_t r2 = j2; r2 <= std::min(s2-1, j2+1); r2++) { + */ + for (size_t l1 = i1+1; l1-- > 0; ) { + for (size_t l2 = i2+1; l2-- > 0; ) { for (size_t r1 = j1; r1 < s1; r1++) { // ensure maximal loop length if (r1-l1 > energy.getMaxInternalLoopSize1()+1) break; @@ -99,17 +116,24 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // ensure maximal loop length if (r2-l2 > energy.getMaxInternalLoopSize2()+1) break; + // LOG(DEBUG) << "...check " << l1 << ":" << r1 << ":" << l2 << ":" << r2; + if (l1 == i1 && l2 == i2 && j1 == r1 && j2 == r2) { - prob += predictor->getHybridZ(i1, j1, i2, j2) / predictor->getZall(); + prob += ( predictor->getHybridZ(i1, j1, i2, j2) * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)) ) / predictor->getZall(); } else { // get outer probability Interaction::Boundary key(l1, r1, l2, r2); - if ( structureProbs.find(key) != structureProbs.end() && !Z_equal(predictor->getHybridZ(l1, r1, l2, r2), 0)) { - prob += (structureProbs[key] - * energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2)) + if ( structureProbs.find(key) != structureProbs.end()) { + if (!Z_equal(predictor->getHybridZ(l1, r1, l2, r2), 0)) { + Z_type temp = ( predictor->getHybridZ(l1, r1, l2, r2) * energy.getBoltzmannWeight(energy.getED1(l1, r1) + energy.getED2(l2, r2)) ) / predictor->getZall(); + prob += (temp + * (l1 == i1 && l2 == i2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2))) * getHybridZ(i1, j1, i2, j2, predictor) - * energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2)) + * (j1 == r1 && j2 == r2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2))) ) / getHybridZ(l1, r1, l2, r2, predictor); + } + } else { + throw std::runtime_error("Missing outer structure probability at: " + toString(l1) + ":" + toString(r1) + ":" + toString(l2) + ":" + toString(r2)); } } } // r2 @@ -118,10 +142,8 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } // l1 // store structure probability - if (prob > 0) { - Interaction::Boundary key(i1, j1, i2, j2); - structureProbs[key] = prob; - } + Interaction::Boundary key(i1, j1, i2, j2); + structureProbs[key] = prob; } // i2 } // i1 diff --git a/tests/ZAll_test.cpp b/tests/ZAll_test.cpp index 93091858..bd950446 100644 --- a/tests/ZAll_test.cpp +++ b/tests/ZAll_test.cpp @@ -94,4 +94,29 @@ TEST_CASE( "ZAll", "[ZAll]" ) { REQUIRE(std::abs(predictor.getZall() - boltzmannSum) < std::pow(10, -12)); } + SECTION("case 4: check value") { + RnaSequence r1("r1", "GGC"); + RnaSequence r2("r2", "GCC"); + AccessibilityDisabled acc1(r1, 0, NULL); + AccessibilityDisabled acc2(r2, 0, NULL); + ReverseAccessibility racc(acc2); + InteractionEnergyBasePair energy(acc1, racc); + + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); + OutputHandlerInteractionList out(outC, 1); + + PredictorMfeEns2d predictor(energy, out, NULL); + + IndexRange idx1(0,r1.lastPos); + IndexRange idx2(0,r2.lastPos); + + predictor.predict(idx1,idx2); + + Z_type boltzmannSum = 5 * energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + + 1 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)); + + REQUIRE(std::abs(predictor.getZall() - boltzmannSum) < std::pow(10, -13)); + } + } From b7587f7a53af72e297713b73193dd9c31236a22a Mon Sep 17 00:00:00 2001 From: Frank Date: Mon, 16 Sep 2019 01:41:31 +0200 Subject: [PATCH 016/107] refactor --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 0d450322..46d15ae4 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -125,8 +125,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) Interaction::Boundary key(l1, r1, l2, r2); if ( structureProbs.find(key) != structureProbs.end()) { if (!Z_equal(predictor->getHybridZ(l1, r1, l2, r2), 0)) { - Z_type temp = ( predictor->getHybridZ(l1, r1, l2, r2) * energy.getBoltzmannWeight(energy.getED1(l1, r1) + energy.getED2(l2, r2)) ) / predictor->getZall(); - prob += (temp + prob += (( predictor->getHybridZ(l1, r1, l2, r2) * energy.getBoltzmannWeight(energy.getED1(l1, r1) + energy.getED2(l2, r2)) ) / predictor->getZall() * (l1 == i1 && l2 == i2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2))) * getHybridZ(i1, j1, i2, j2, predictor) * (j1 == r1 && j2 == r2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2))) From 88841c0c853ba022ad4504f87dea3dfd7d0a107b Mon Sep 17 00:00:00 2001 From: Frank Date: Tue, 17 Sep 2019 14:21:16 +0200 Subject: [PATCH 017/107] added script for basepair prob dot plots --- postscript/dot_plot_template.ps | Bin 0 -> 1178 bytes src/IntaRNA/PredictionTrackerBasePairProb.cpp | 145 +++++++++++++++++- src/IntaRNA/PredictionTrackerBasePairProb.h | 6 + 3 files changed, 143 insertions(+), 8 deletions(-) create mode 100644 postscript/dot_plot_template.ps diff --git a/postscript/dot_plot_template.ps b/postscript/dot_plot_template.ps new file mode 100644 index 0000000000000000000000000000000000000000..b2c1d35c27cf50ee497a22fe14ec002bc847ad51 GIT binary patch literal 1178 zcmb_b%Wm5+5WMRv=HgrBP;!bOhki-m11+v)qKv4Jv@9p^zh{?nWE*gb7N`yaxex9P zXIMOJ{D==MqJ1ZfI70R%Owfmz*9~=v0vY%YJaDAjU>HIL6bi8$(NXk*sJ8XtnIjd~ziKs&Dudfy`j-9@L<6j!LEjsHS0 zHzDIvc=ZD%pSv%^C#n@%N(_p^pxwD*=MQ;x!qx{_wSi*tLFVL`{)S|Ihh!}zGr`PB zu<`B@<+I9+Z&PRPLVc?E1O4C=bH9HJ_1|7Y{lBlF4c5rze+ee86L(yTrIw0SqU3Bx z2W!%f>qR=}TlV2|7O)vCDm9^_u?M?Hjz;WtW4o3+first.i1 == it->first.j1 && it->first.i2 == it->first.j2 && it->second > probabilityThreshold) { LOG(DEBUG) << "prob at " << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << " = " << it->second; - plist1[i].i = it->first.i1 + 1; - plist1[i].j = s1 + it->first.i2 + 1; - plist1[i].p = it->second; - plist1[i].type = 0; // base-pair prob + plist[i].i = it->first.i1 + 1; + plist[i].j = it->first.i2 + 1; + plist[i].p = it->second; + plist[i].type = 0; // base-pair prob i++; } } @@ -172,11 +171,12 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) char *rna = strdup((rna1 + reverseRna2).c_str()); char *name = strdup(fileName.c_str()); std::stringstream comment; - comment << "Intermolecural Base-pair probabilities generated by " + comment << "Intermolecular Base-pair probabilities generated by " << INTARNA_PACKAGE_STRING << " using Vienna RNA package " << VRNA_VERSION; - PS_dot_plot_list(rna, name, plist1, plist2, &(comment.str())[0u]); + //PS_dot_plot_list(rna, name, plist1, plist2, &(comment.str())[0u]); + generateDotPlot(strdup(rna1.c_str()), strdup(reverseRna2.c_str()), name, plist, &(comment.str())[0u]); } @@ -456,4 +456,133 @@ updateHybridZ( const size_t i1, const size_t j1 //////////////////////////////////////////////////////////////////////////// +int +PredictionTrackerBasePairProb:: +generateDotPlot( char *seq1, char *seq2, char *fileName + ,plist *pl ,char *comment) +{ + FILE *file; + file = fopen(fileName,"w"); + if (file == NULL) return 0; /* return 0 for failure */ + + int bbox[4]; + bbox[0] = 0; + bbox[1] = 0; + bbox[2] = 72 * (strlen(seq1) + 3); + bbox[3] = 72 * (strlen(seq2) + 3); + + fprintf(file, + "%%!PS-Adobe-3.0 EPSF-3.0\n" + "%%%%Creator: IntaRNA\n" + "%%%%Title: RNA Dot Plot\n" + "%%%%BoundingBox: %d %d %d %d\n" + "%%%%DocumentFonts: Helvetica\n" + "%%%%Pages: 1\n" + "%%%%EndComments\n\n", + bbox[0], bbox[1], bbox[2], bbox[3]); + + // comment + + if (comment) { + char *c, *ptr, *save_ptr, *ptr2; + unsigned int i, l; + c = strdup(comment); + + ptr2 = c; + ptr = strtok_r(c, "\n", &save_ptr); + l = ptr - ptr2; + + while (ptr != NULL) { + /* print empty newlines if they were present in input */ + for (i = 1; i < l; i++) + fprintf(file, "\n"); + + /* print comment line */ + fprintf(file, "%% %s\n", ptr); + + ptr2 = ptr; + l = strlen(ptr); + ptr = strtok_r(NULL, "\n", &save_ptr); + + /* compute number of delimiters between previous and current token */ + l = ptr - ptr2 - l; + } + free(c); + + fprintf(file, "\n"); + } + + fprintf(file, "/DPdict 100 dict def\n"); + fprintf(file, "DPdict begin\n"); + + // ps template + + FILE *temp; + char ch; + temp = fopen("./dot_plot_template.ps", "r"); + while( ( ch = fgetc(temp) ) != EOF ) { + fputc(ch, file); + } + fclose(temp); + + fprintf(file, "end\n"); + fprintf(file, "DPdict begin\n"); + + // sequences + + unsigned int i, length; + length = strlen(seq1); + fprintf(file, "/sequence1 { (\\\n"); + i = 0; + while (i < length) { + fprintf(file, "%.255s\\\n", seq1 + i); /* no lines longer than 255 */ + i += 255; + } + fprintf(file, ") } def\n"); + fprintf(file, "/len { sequence1 length } bind def\n\n"); + length = strlen(seq2); + fprintf(file, "/sequence2 { (\\\n"); + i = 0; + while (i < length) { + fprintf(file, "%.255s\\\n", seq2 + i); /* no lines longer than 255 */ + i += 255; + } + fprintf(file, ") } def\n"); + fprintf(file, "/len2 { sequence2 length } bind def\n\n"); + + fprintf(file, "72 72 translate\n" + "72 72 scale\n"); + + fprintf(file, "/Helvetica findfont 0.95 scalefont setfont\n\n"); + + fprintf(file,"drawseq1\n"); + fprintf(file,"drawseq2\n"); + + // basepair data + + fprintf(file,"%%data starts here\n"); + + fprintf(file, "\n%%draw the grid\ndrawgrid\n\n"); + fprintf(file,"%%start of base pair probability data\n"); + + fprintf(file, "/coor [\n"); + + for (plist *pl1 = pl; pl1->i > 0; pl1++) { + if (pl1->type == 0) { + fprintf(file, "%1.9f %d %d box\n", sqrt(pl1->p), pl1->i, pl1->j); + } + } + + fprintf(file, "] def\n"); + + fprintf(file, "showpage\n" + "end\n" + "%%%%EOF\n"); + + fclose(file); + return 1; /* success */ +} + +//////////////////////////////////////////////////////////////////////////// + } // namespace diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index 117c2d97..a8d4afb5 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -163,6 +163,12 @@ class PredictionTrackerBasePairProb: public PredictionTracker , const size_t i2, const size_t j2 , const Z_type partZ ); + /** + */ + int + generateDotPlot( char *seq1, char *seq2, char *fileName + ,plist *pl ,char *comment); + protected: //! energy handler used for predictions From 81c2116a9829d4c503ffff3c5434bee4d6dc1bea Mon Sep 17 00:00:00 2001 From: Frank Date: Tue, 17 Sep 2019 14:29:33 +0200 Subject: [PATCH 018/107] fixed reversed sequence in dotplot --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 2da9cd4f..c4543675 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -158,7 +158,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) if (it->first.i1 == it->first.j1 && it->first.i2 == it->first.j2 && it->second > probabilityThreshold) { LOG(DEBUG) << "prob at " << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << " = " << it->second; plist[i].i = it->first.i1 + 1; - plist[i].j = it->first.i2 + 1; + plist[i].j = s2 - it->first.i2; plist[i].p = it->second; plist[i].type = 0; // base-pair prob i++; From e3f01f36b0cf231cc825ab2ec13ccc08bf9f6808 Mon Sep 17 00:00:00 2001 From: Frank Date: Wed, 18 Sep 2019 10:43:51 +0200 Subject: [PATCH 019/107] added python script to compute concentrations of homo/hetero dimers --- intarnatube/intaRNAtube.py | 77 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 77 insertions(+) create mode 100644 intarnatube/intaRNAtube.py diff --git a/intarnatube/intaRNAtube.py b/intarnatube/intaRNAtube.py new file mode 100644 index 00000000..1be2ea89 --- /dev/null +++ b/intarnatube/intaRNAtube.py @@ -0,0 +1,77 @@ +#!/usr/bin/python + +# Author: Frank Gelhausen + +import sys, getopt, subprocess, time +sys.path.append("/usr/local/lib/python2.7/site-packages/") +import RNA +intaRNAPath = "../../IntaRNA_basepairprobs/bin/IntaRNA" + +def main(argv): + seqQ = "" + seqT = "" + concQ = 1e-5 + concT = 1e-5 + + try: + opts, args = getopt.getopt(argv, "hq:t:", ["qConc=", "tConc="]) + except getopt.GetoptError: + print("intaRNAtube.py -q -t [--qConc ] [--tConc ]") + sys.exit(2) + for opt, arg in opts: + if opt == "-h": + print("intaRNAtube.py -q -t [--qConc ] [--tConc ]") + sys.exit() + elif opt == "-q": + seqQ = arg + elif opt == "-t": + seqT = arg + elif opt == "--qConc": + concQ = float(arg) + elif opt == "--tConc": + concT = float(arg) + + (ss, pfT) = RNA.fold_compound(seqT).pf() + (ss, pfQ) = RNA.fold_compound(seqQ).pf() + + # TODO: why is this required to prevent seg fault? + (struct, mfe) = RNA.fold(seqT) + RNA.cvar.cut_point = len(seqT)+1 + (costruct,comfe) = RNA.cofold(seqT + seqQ) + cmfe = RNA.energy_of_struct(seqT + seqQ, costruct) + (x,ac,bc,fcab,cf) = RNA.co_pf_fold(seqT + seqQ, struct) + #print(x, ac, bc, fcab, cf) + + (x,usel1, usel2, fcaa, usel3)= RNA.co_pf_fold(seqT + seqQ, struct) + RNA.cvar.cut_point = len(seqQ)+1 + (x,usel1, usel2, fcbb, usel3)= RNA.co_pf_fold(seqT + seqQ, struct) + + pfQQ = getPartitionFunction(seqQ, seqQ) + pfTT = getPartitionFunction(seqT, seqT) + pfTQ = getPartitionFunction(seqT, seqQ) + + # compare IntaRNA and cofold... + print(ac, pfT) + print(bc, pfQ) + print(fcab, pfTQ) + print(fcaa, pfTT) + print(fcbb, pfQQ) + + (AB, AA, BB, A, B) = RNA.get_concentrations(pfTQ, pfTT, pfQQ, pfT, pfQ, concT, concQ) + AB /= (concT + concQ) + AA /= (concT + concQ) + BB /= (concT + concQ) + A /= (concT + concQ) + B /= (concT + concQ) + + print(AB, AA, BB, A, B) + +def getPartitionFunction(seqT, seqQ): + res = subprocess.check_output([intaRNAPath, "-q", seqQ, "-t", seqT, "--outMode=E", "--noseed"]) + for line in res.splitlines(): + if "Eall" in line: + return float(line.split(" ")[1]) + return 0 + +if __name__ == "__main__": + main(sys.argv[1:]) From f96bab0c6cc152f8f87667bf918d6867fb343b3a Mon Sep 17 00:00:00 2001 From: Frank Date: Wed, 18 Sep 2019 10:49:53 +0200 Subject: [PATCH 020/107] input validation --- intarnatube/intaRNAtube.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/intarnatube/intaRNAtube.py b/intarnatube/intaRNAtube.py index 1be2ea89..954a5e26 100644 --- a/intarnatube/intaRNAtube.py +++ b/intarnatube/intaRNAtube.py @@ -31,6 +31,10 @@ def main(argv): elif opt == "--tConc": concT = float(arg) + if seqT == "" or seqQ == "": + print("intaRNAtube.py -q -t [--qConc ] [--tConc ]") + sys.exit(2) + (ss, pfT) = RNA.fold_compound(seqT).pf() (ss, pfQ) = RNA.fold_compound(seqQ).pf() From f2fbff6637f0b96bb573f8d8f7eaaaa656bda5a3 Mon Sep 17 00:00:00 2001 From: Frank Date: Thu, 19 Sep 2019 18:08:00 +0200 Subject: [PATCH 021/107] outer loop changes --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 85 ++++++++++--------- 1 file changed, 43 insertions(+), 42 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index c4543675..044fe641 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -62,11 +62,11 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // calculate initial probabilities (for max window length) for (size_t i1 = 0; i1 < s1-n1+1; i1++) { for (size_t i2 = 0; i2 < s2-n2+1; i2++) { - LOG(DEBUG) << i1 << ":" << i1 + n1 - 1 << ":" << i2 << ":" << i2 + n2 - 1 << " = " << predictor->getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1); - //if (!Z_equal(predictor->getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1), 0)) { + LOG(DEBUG) << i1 << ":" << i1 + n1 - 1 << ":" << i2 << ":" << i2 + n2 - 1 << " = " << getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor); + //if (!Z_equal(getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1), 0)) { Interaction::Boundary key(i1, i1 + n1 -1, i2, i2 + n2 - 1); - LOG(DEBUG) << ( predictor->getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) * energy.getBoltzmannWeight(energy.getED1(i1, i1 + n1 - 1) + energy.getED2(i2, i2 + n2 - 1)) ) / predictor->getZall(); - structureProbs[key] = ( predictor->getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1) * energy.getBoltzmannWeight(energy.getED1(i1, i1 + n1 - 1) + energy.getED2(i2, i2 + n2 - 1)) ) / predictor->getZall(); + LOG(DEBUG) << ( getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, i1 + n1 - 1) + energy.getED2(i2, i2 + n2 - 1)) ) / predictor->getZall(); + structureProbs[key] = ( getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, i1 + n1 - 1) + energy.getED2(i2, i2 + n2 - 1)) ) / predictor->getZall(); //} } } @@ -84,55 +84,53 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) Z_type prob = 0.0; // if seed-based prediction, compute missing Z values - /*if (seedHandler != NULL && i1 != j1 && i2 != j2 && Z_equal(predictor->getHybridZ(i1, j1, i2, j2), 0)) { + /*if (seedHandler != NULL && i1 != j1 && i2 != j2 && Z_equal(getHybridZ(i1, j1, i2, j2), 0)) { LOG(DEBUG) << "missing Z at " << i1 << ":" << j1 << ":" << i2 << ":" << j2; computeMissingZ(i1, j1, i2, j2, predictor, seedHandler); } else { LOG(DEBUG) << "found Z at " << i1 << ":" << j1 << ":" << i2 << ":" << j2 << " with Z = " << getHybridZ(i1, j1, i2, j2, predictor); }*/ - LOG(DEBUG) << "window " << i1 << ":" << j1 << ":" << i2 << ":" << j2; - - // TODO: check for case distinction - // ||| - // | | - // are not treated separately, resulting in - // (1,1) having higher probability than (0,0) and (2,2) - // in case of RNA sequences GGG and CCC - - // loop over combinations of (l..i), (j..r) - /* - for (size_t l1 = i1+1; l1-- > 0 && i1 - l1 < 2; ) { - for (size_t l2 = i2+1; l2-- > 0 && i2 - l2 < 2; ) { - for (size_t r1 = j1; r1 <= std::min(s1-1, j1+1); r1++) { - for (size_t r2 = j2; r2 <= std::min(s2-1, j2+1); r2++) { - */ + LOG(DEBUG) << " -- window " << i1 << ":" << j1 << ":" << i2 << ":" << j2; + + size_t oldbps = std::min(j1-i1+1, j2-i2+1); + for (size_t l1 = i1+1; l1-- > 0; ) { + if (i1-l1 > energy.getMaxInternalLoopSize1()) break; for (size_t l2 = i2+1; l2-- > 0; ) { + if (i2-l2 > energy.getMaxInternalLoopSize2()) break; for (size_t r1 = j1; r1 < s1; r1++) { - // ensure maximal loop length - if (r1-l1 > energy.getMaxInternalLoopSize1()+1) break; + if (r1-j1 > energy.getMaxInternalLoopSize1()) break; for (size_t r2 = j2; r2 < s2; r2++) { - // ensure maximal loop length - if (r2-l2 > energy.getMaxInternalLoopSize2()+1) break; - - // LOG(DEBUG) << "...check " << l1 << ":" << r1 << ":" << l2 << ":" << r2; + if (r2-j2 > energy.getMaxInternalLoopSize2()) break; if (l1 == i1 && l2 == i2 && j1 == r1 && j2 == r2) { - prob += ( predictor->getHybridZ(i1, j1, i2, j2) * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)) ) / predictor->getZall(); + prob += ( getHybridZ(i1, j1, i2, j2, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)) ) / predictor->getZall(); + LOG(DEBUG) << "PE: "<< ( getHybridZ(i1, j1, i2, j2, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)) ) / predictor->getZall(); } else { + // check if outer region is valid + + size_t newbps = std::min(r1-l1+1, r2-l2+1); + if (newbps - oldbps > 1) break; + // get outer probability - Interaction::Boundary key(l1, r1, l2, r2); - if ( structureProbs.find(key) != structureProbs.end()) { - if (!Z_equal(predictor->getHybridZ(l1, r1, l2, r2), 0)) { - prob += (( predictor->getHybridZ(l1, r1, l2, r2) * energy.getBoltzmannWeight(energy.getED1(l1, r1) + energy.getED2(l2, r2)) ) / predictor->getZall() - * (l1 == i1 && l2 == i2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2))) - * getHybridZ(i1, j1, i2, j2, predictor) - * (j1 == r1 && j2 == r2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2))) - ) / getHybridZ(l1, r1, l2, r2, predictor); + if (!Z_equal(getHybridZ(l1, r1, l2, r2, predictor), Z_type(0))) { + Interaction::Boundary key(l1, r1, l2, r2); + if ( structureProbs.find(key) != structureProbs.end()) { + prob += ((l1 == i1 && l2 == i2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2))) + * getHybridZ(i1, j1, i2, j2, predictor) + * (j1 == r1 && j2 == r2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2))) + * energy.getBoltzmannWeight(energy.getED1(l1, r1) + energy.getED2(l2, r2)) + ) / predictor->getZall(); + LOG(DEBUG)<< "Psbi: "<< ((l1 == i1 && l2 == i2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2))) + * getHybridZ(i1, j1, i2, j2, predictor) + * (j1 == r1 && j2 == r2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2))) + * energy.getBoltzmannWeight(energy.getED1(l1, r1) + energy.getED2(l2, r2)) + ) / predictor->getZall(); + LOG(DEBUG) << "at: "<< l1 << ":" << r1 << ":" << l2 << ":" << r2; + } else { + throw std::runtime_error("Missing outer structure probability at: " + toString(l1) + ":" + toString(r1) + ":" + toString(l2) + ":" + toString(r2)); } - } else { - throw std::runtime_error("Missing outer structure probability at: " + toString(l1) + ":" + toString(r1) + ":" + toString(l2) + ":" + toString(r2)); } } } // r2 @@ -141,8 +139,10 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } // l1 // store structure probability - Interaction::Boundary key(i1, j1, i2, j2); - structureProbs[key] = prob; + if (!Z_equal(prob, Z_type(0))) { + Interaction::Boundary key(i1, j1, i2, j2); + structureProbs[key] = prob; + } } // i2 } // i1 @@ -155,10 +155,11 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) for (auto it = structureProbs.begin(); it != structureProbs.end(); ++it) { + LOG(DEBUG) << "prob at " << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << " = " << it->second; + LOG(DEBUG) << "-- " << getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor); if (it->first.i1 == it->first.j1 && it->first.i2 == it->first.j2 && it->second > probabilityThreshold) { - LOG(DEBUG) << "prob at " << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << " = " << it->second; plist[i].i = it->first.i1 + 1; - plist[i].j = s2 - it->first.i2; + plist[i].j = it->first.i2 + 1; plist[i].p = it->second; plist[i].type = 0; // base-pair prob i++; From 40e2f36d63e96ff8371ba5fe9fc879457798fd0f Mon Sep 17 00:00:00 2001 From: Frank Date: Fri, 20 Sep 2019 00:25:12 +0200 Subject: [PATCH 022/107] renamed test + changed IntaRNA_precisionEpsilon --- src/IntaRNA/general.h | 3 +-- ...All_test.cpp => PredictorMfeEns2d_test.cpp} | 18 +++++++++--------- 2 files changed, 10 insertions(+), 11 deletions(-) rename tests/{ZAll_test.cpp => PredictorMfeEns2d_test.cpp} (87%) diff --git a/src/IntaRNA/general.h b/src/IntaRNA/general.h index 970ce509..3db57d72 100644 --- a/src/IntaRNA/general.h +++ b/src/IntaRNA/general.h @@ -100,8 +100,7 @@ namespace IntaRNA { #error IntaRNA_precisionEpsilon already defined #endif //! the delta difference range to consider two floating point values equivalent - //! using sqrt(representable positive value closest to zero) -#define IntaRNA_precisionEpsilon std::sqrt(std::numeric_limits::min()) +#define IntaRNA_precisionEpsilon std::pow(10, -10) #ifdef E_2_Ekcal #error E_2_Ekcal already defined diff --git a/tests/ZAll_test.cpp b/tests/PredictorMfeEns2d_test.cpp similarity index 87% rename from tests/ZAll_test.cpp rename to tests/PredictorMfeEns2d_test.cpp index bd950446..64884a59 100644 --- a/tests/ZAll_test.cpp +++ b/tests/PredictorMfeEns2d_test.cpp @@ -14,12 +14,12 @@ using namespace IntaRNA; #include -TEST_CASE( "ZAll", "[ZAll]" ) { +TEST_CASE( "PredictorMfeEns2d", "[PredictorMfeEns2d]" ) { // setup easylogging++ stuff if not already done #include "testEasyLoggingSetup.icc" - SECTION("case 1: check value") { + SECTION("Zall case 1: check value") { RnaSequence r1("r1", "GG"); RnaSequence r2("r2", "CC"); AccessibilityDisabled acc1(r1, 0, NULL); @@ -40,10 +40,10 @@ TEST_CASE( "ZAll", "[ZAll]" ) { Z_type boltzmannSum = 4 * energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 1 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)); - REQUIRE(std::abs(predictor.getZall() - boltzmannSum) < std::pow(10, -13)); + REQUIRE(Z_equal(predictor.getZall(), boltzmannSum)); } - SECTION("case 2: check value") { + SECTION("Zall case 2: check value") { RnaSequence r1("r1", "GGG"); RnaSequence r2("r2", "CCC"); AccessibilityDisabled acc1(r1, 0, NULL); @@ -65,10 +65,10 @@ TEST_CASE( "ZAll", "[ZAll]" ) { + 9 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + 1 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)); - REQUIRE(std::abs(predictor.getZall() - boltzmannSum) < std::pow(10, -13)); + REQUIRE(Z_equal(predictor.getZall(), boltzmannSum)); } - SECTION("case 3: check value") { + SECTION("Zall case 3: check value") { RnaSequence r1("r1", "GGGG"); RnaSequence r2("r2", "CCCC"); AccessibilityDisabled acc1(r1, 0, NULL); @@ -91,10 +91,10 @@ TEST_CASE( "ZAll", "[ZAll]" ) { + 16 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) + 1 * energy.getBoltzmannWeight(Ekcal_2_E(-4.0)); - REQUIRE(std::abs(predictor.getZall() - boltzmannSum) < std::pow(10, -12)); + REQUIRE(Z_equal(predictor.getZall(), boltzmannSum)); } - SECTION("case 4: check value") { + SECTION("Zall case 4: check value") { RnaSequence r1("r1", "GGC"); RnaSequence r2("r2", "GCC"); AccessibilityDisabled acc1(r1, 0, NULL); @@ -116,7 +116,7 @@ TEST_CASE( "ZAll", "[ZAll]" ) { + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + 1 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)); - REQUIRE(std::abs(predictor.getZall() - boltzmannSum) < std::pow(10, -13)); + REQUIRE(Z_equal(predictor.getZall(), boltzmannSum)); } } From c956c680c59bcfa3e859d1213b3ba2d9992bbb3a Mon Sep 17 00:00:00 2001 From: Frank Date: Fri, 20 Sep 2019 00:25:34 +0200 Subject: [PATCH 023/107] renamed test --- tests/Makefile.am | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/Makefile.am b/tests/Makefile.am index feadf185..1df7e473 100644 --- a/tests/Makefile.am +++ b/tests/Makefile.am @@ -45,6 +45,7 @@ runApiTests_SOURCES = \ PredictionTrackerSpotProb_test.cpp \ PredictorMfe2dHelixBlockHeuristic_test.cpp \ PredictorMfe2dHelixBlockHeuristicSeed_test.cpp \ + PredictorMfeEns2d_test.cpp \ NussinovHandler_test.cpp \ RnaSequence_test.cpp \ OutputStreamHandlerSortedCsv_test.cpp \ @@ -53,7 +54,6 @@ runApiTests_SOURCES = \ SeedHandlerNoBulge_test.cpp \ SeedHandlerMfe_test.cpp \ SeedHandlerIdxOffset_test.cpp \ - ZAll_test.cpp \ runApiTests.cpp # add IntaRNA lib for linking From 7ae5cf60ee3c44524029a6d84d79449268d70471 Mon Sep 17 00:00:00 2001 From: Frank Date: Fri, 20 Sep 2019 01:06:30 +0200 Subject: [PATCH 024/107] changed dotplot template to inline string --- postscript/dot_plot_template.ps | Bin 1178 -> 0 bytes src/IntaRNA/PredictionTrackerBasePairProb.cpp | 36 +--------- src/IntaRNA/PredictionTrackerBasePairProb.h | 63 ++++++++++++++++++ 3 files changed, 65 insertions(+), 34 deletions(-) delete mode 100644 postscript/dot_plot_template.ps diff --git a/postscript/dot_plot_template.ps b/postscript/dot_plot_template.ps deleted file mode 100644 index b2c1d35c27cf50ee497a22fe14ec002bc847ad51..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 1178 zcmb_b%Wm5+5WMRv=HgrBP;!bOhki-m11+v)qKv4Jv@9p^zh{?nWE*gb7N`yaxex9P zXIMOJ{D==MqJ1ZfI70R%Owfmz*9~=v0vY%YJaDAjU>HIL6bi8$(NXk*sJ8XtnIjd~ziKs&Dudfy`j-9@L<6j!LEjsHS0 zHzDIvc=ZD%pSv%^C#n@%N(_p^pxwD*=MQ;x!qx{_wSi*tLFVL`{)S|Ihh!}zGr`PB zu<`B@<+I9+Z&PRPLVc?E1O4C=bH9HJ_1|7Y{lBlF4c5rze+ee86L(yTrIw0SqU3Bx z2W!%f>qR=}TlV2|7O)vCDm9^_u?M?Hjz;WtW4o3+ Z_partition; + const char* dotplotTemplate = + "/box { %%size x y box - draws box centered on x,y\n\ + 2 index 0.5 mul sub %% x -= 0.5\n\ + exch 2 index 0.5 mul sub exch %% y -= 0.5\n\ + 3 -1 roll dup rectfill\n\ + } bind def\n\ + \n\ + /drawseq1 { %% print sequence1\n\ + [ [0.7 -0.3 ]\n\ + [0.7 0.7 len2 add]\n\ + ] {\n\ + gsave\n\ + aload pop translate\n\ + 0 1 len 1 sub {\n\ + dup 0 moveto\n\ + sequence1 exch 1 getinterval\n\ + show\n\ + } for\n\ + grestore\n\ + } forall\n\ + } bind def\n\ + \n\ + /drawseq2 { %% print sequence2\n\ + [ [-0.3 len2 sub -0.4 -90]\n\ + [-0.3 len2 sub 0.7 len add -90]\n\ + ] {\n\ + gsave\n\ + aload pop rotate translate\n\ + 0 1 len2 1 sub {\n\ + dup 0 moveto\n\ + sequence2 exch 1 getinterval\n\ + show\n\ + } for\n\ + grestore\n\ + } forall\n\ + } bind def\n\ + \n\ + /drawgrid{\n\ + gsave\n\ + 0.5 dup translate\n\ + 0.01 setlinewidth\n\ + len log 0.9 sub cvi 10 exch exp %% grid spacing\n\ + dup 1 gt {\n\ + dup dup 20 div dup 2 array astore exch 40 div setdash\n\ + } { [0.3 0.7] 0.1 setdash } ifelse\n\ + 0 exch len {\n\ + dup dup\n\ + 0 moveto\n\ + len2 lineto %% vertical\n\ + stroke\n\ + } for\n\ + \n\ + len log 0.9 sub cvi 10 exch exp %% grid spacing\n\ + 0 exch len2 {\n\ + dup\n\ + len2 exch sub 0 exch moveto\n\ + len exch len2 exch sub lineto %% horizontal\n\ + stroke\n\ + } for\n\ + \n\ + grestore\n\ + } bind def\n"; + }; ////////////////////////////////////////////////////////////////////// From c0bf615dcb10532e6e2d9c3776ea485b307da53c Mon Sep 17 00:00:00 2001 From: Frank Date: Fri, 20 Sep 2019 01:44:05 +0200 Subject: [PATCH 025/107] intaRNAtube.py refactoring --- .../intarnatube}/intaRNAtube.py | 63 +++++++------------ 1 file changed, 24 insertions(+), 39 deletions(-) rename {intarnatube => python/intarnatube}/intaRNAtube.py (51%) diff --git a/intarnatube/intaRNAtube.py b/python/intarnatube/intaRNAtube.py similarity index 51% rename from intarnatube/intaRNAtube.py rename to python/intarnatube/intaRNAtube.py index 954a5e26..fb1d24af 100644 --- a/intarnatube/intaRNAtube.py +++ b/python/intarnatube/intaRNAtube.py @@ -5,13 +5,13 @@ import sys, getopt, subprocess, time sys.path.append("/usr/local/lib/python2.7/site-packages/") import RNA -intaRNAPath = "../../IntaRNA_basepairprobs/bin/IntaRNA" +intaRNAPath = "../../../IntaRNA_basepairprobs/bin/IntaRNA" def main(argv): - seqQ = "" seqT = "" - concQ = 1e-5 - concT = 1e-5 + seqQ = "" + cTinit = 1e-5 + cQinit = 1e-5 try: opts, args = getopt.getopt(argv, "hq:t:", ["qConc=", "tConc="]) @@ -22,14 +22,14 @@ def main(argv): if opt == "-h": print("intaRNAtube.py -q -t [--qConc ] [--tConc ]") sys.exit() - elif opt == "-q": - seqQ = arg elif opt == "-t": seqT = arg - elif opt == "--qConc": - concQ = float(arg) + elif opt == "-q": + seqQ = arg elif opt == "--tConc": - concT = float(arg) + cTinit = float(arg) + elif opt == "--qConc": + cQinit = float(arg) if seqT == "" or seqQ == "": print("intaRNAtube.py -q -t [--qConc ] [--tConc ]") @@ -39,41 +39,26 @@ def main(argv): (ss, pfQ) = RNA.fold_compound(seqQ).pf() # TODO: why is this required to prevent seg fault? - (struct, mfe) = RNA.fold(seqT) - RNA.cvar.cut_point = len(seqT)+1 - (costruct,comfe) = RNA.cofold(seqT + seqQ) - cmfe = RNA.energy_of_struct(seqT + seqQ, costruct) - (x,ac,bc,fcab,cf) = RNA.co_pf_fold(seqT + seqQ, struct) - #print(x, ac, bc, fcab, cf) - - (x,usel1, usel2, fcaa, usel3)= RNA.co_pf_fold(seqT + seqQ, struct) - RNA.cvar.cut_point = len(seqQ)+1 - (x,usel1, usel2, fcbb, usel3)= RNA.co_pf_fold(seqT + seqQ, struct) - - pfQQ = getPartitionFunction(seqQ, seqQ) - pfTT = getPartitionFunction(seqT, seqT) - pfTQ = getPartitionFunction(seqT, seqQ) + RNA.co_pf_fold("C", None) - # compare IntaRNA and cofold... - print(ac, pfT) - print(bc, pfQ) - print(fcab, pfTQ) - print(fcaa, pfTT) - print(fcbb, pfQQ) + pfTT = getInteractionFeature(seqT, seqT, "Eall") + pfQQ = getInteractionFeature(seqQ, seqQ, "Eall") + pfTQ = getInteractionFeature(seqT, seqQ, "Eall") - (AB, AA, BB, A, B) = RNA.get_concentrations(pfTQ, pfTT, pfQQ, pfT, pfQ, concT, concQ) - AB /= (concT + concQ) - AA /= (concT + concQ) - BB /= (concT + concQ) - A /= (concT + concQ) - B /= (concT + concQ) + (cTQ, cTT, cQQ, cT, cQ) = RNA.get_concentrations(pfTQ, pfTT, pfQQ, pfT, pfQ, cTinit, cQinit) + cTQ /= (cTinit + cQinit) + cTT /= (cTinit + cQinit) + cQQ /= (cTinit + cQinit) + cT /= (cTinit + cQinit) + cQ /= (cTinit + cQinit) - print(AB, AA, BB, A, B) + print(cTQ, cTT, cQQ, cT, cQ) -def getPartitionFunction(seqT, seqQ): - res = subprocess.check_output([intaRNAPath, "-q", seqQ, "-t", seqT, "--outMode=E", "--noseed"]) +# returns given feature for IntaRNA interaction +def getInteractionFeature(seqT, seqQ, feature): + res = subprocess.check_output([intaRNAPath, "-q", seqQ, "-t", seqT, "--mode=M", "--outMode=E", "--noseed"]) for line in res.splitlines(): - if "Eall" in line: + if feature in line: return float(line.split(" ")[1]) return 0 From 8047b4d77a56fde3d781f503d3c90515a9dddc09 Mon Sep 17 00:00:00 2001 From: Frank Date: Fri, 20 Sep 2019 15:39:14 +0200 Subject: [PATCH 026/107] added outline of intaRNA prediction to dotplot --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 43 ++++++++++++------- src/IntaRNA/PredictionTrackerBasePairProb.h | 11 ++++- 2 files changed, 38 insertions(+), 16 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 5609385a..1f3f234d 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -116,21 +116,21 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // get outer probability if (!Z_equal(getHybridZ(l1, r1, l2, r2, predictor), Z_type(0))) { Interaction::Boundary key(l1, r1, l2, r2); - if ( structureProbs.find(key) != structureProbs.end()) { + //if ( structureProbs.find(key) != structureProbs.end()) { prob += ((l1 == i1 && l2 == i2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2))) * getHybridZ(i1, j1, i2, j2, predictor) * (j1 == r1 && j2 == r2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2))) - * energy.getBoltzmannWeight(energy.getED1(l1, r1) + energy.getED2(l2, r2)) + //* energy.getBoltzmannWeight(energy.getED1(l1, r1) + energy.getED2(l2, r2)) ) / predictor->getZall(); LOG(DEBUG)<< "Psbi: "<< ((l1 == i1 && l2 == i2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2))) * getHybridZ(i1, j1, i2, j2, predictor) * (j1 == r1 && j2 == r2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2))) - * energy.getBoltzmannWeight(energy.getED1(l1, r1) + energy.getED2(l2, r2)) + //* energy.getBoltzmannWeight(energy.getED1(l1, r1) + energy.getED2(l2, r2)) ) / predictor->getZall(); LOG(DEBUG) << "at: "<< l1 << ":" << r1 << ":" << l2 << ":" << r2; - } else { - throw std::runtime_error("Missing outer structure probability at: " + toString(l1) + ":" + toString(r1) + ":" + toString(l2) + ":" + toString(r2)); - } + //} else { + // throw std::runtime_error("Missing outer structure probability at: " + toString(l1) + ":" + toString(r1) + ":" + toString(l2) + ":" + toString(r2)); + //} } } } // r2 @@ -152,6 +152,8 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // create plist struct vrna_elem_prob_s plist[s1*s2+1]; size_t i = 0; + Z_type maxZ = 0.0; + Interaction::Boundary maxBoundary; for (auto it = structureProbs.begin(); it != structureProbs.end(); ++it) { @@ -164,20 +166,23 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) plist[i].type = 0; // base-pair prob i++; } + if (it->second > maxZ) { + maxZ = it->second; + maxBoundary = it->first; + } } // create dot plot std::string reverseRna2(rna2); std::reverse(reverseRna2.begin(), reverseRna2.end()); - char *rna = strdup((rna1 + reverseRna2).c_str()); char *name = strdup(fileName.c_str()); - std::stringstream comment; - comment << "Intermolecular Base-pair probabilities generated by " - << INTARNA_PACKAGE_STRING - << " using Vienna RNA package " - << VRNA_VERSION; - //PS_dot_plot_list(rna, name, plist1, plist2, &(comment.str())[0u]); - generateDotPlot(strdup(rna1.c_str()), strdup(reverseRna2.c_str()), name, plist, &(comment.str())[0u]); + std::string comment = + "Intermolecular Base-pair probabilities generated by " + INTARNA_PACKAGE_STRING + " using Vienna RNA package " + VRNA_VERSION; + + generateDotPlot(strdup(rna1.c_str()), strdup(reverseRna2.c_str()), name, plist, comment.c_str(), maxBoundary); } @@ -460,7 +465,8 @@ updateHybridZ( const size_t i1, const size_t j1 int PredictionTrackerBasePairProb:: generateDotPlot( char *seq1, char *seq2, char *fileName - ,plist *pl ,char *comment) + , plist *pl, const char *comment + , Interaction::Boundary maxBoundary ) { FILE *file; file = fopen(fileName,"w"); @@ -544,6 +550,13 @@ generateDotPlot( char *seq1, char *seq2, char *fileName fprintf(file, "] def\n"); + // print outline + fprintf(file, + "0.03 setlinewidth\n\ + %1.1f %1.1f %zu %zu rectangle\n\ + 1 0 0 setrgbcolor\n\ + stroke\n", (float)maxBoundary.i1 + 0.5, (float)maxBoundary.i2 + 0.5, maxBoundary.j1 - maxBoundary.i1 + 1, maxBoundary.j2 - maxBoundary.i2 + 1); + fprintf(file, "showpage\n" "end\n" "%%%%EOF\n"); diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index 4aa242b6..fb500dde 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -167,7 +167,8 @@ class PredictionTrackerBasePairProb: public PredictionTracker */ int generateDotPlot( char *seq1, char *seq2, char *fileName - ,plist *pl ,char *comment); + , plist *pl, const char *comment + , Interaction::Boundary maxBoundary ); protected: @@ -223,6 +224,14 @@ class PredictionTrackerBasePairProb: public PredictionTracker } forall\n\ } bind def\n\ \n\ + /rectangle {%% x y w h RT -\n\ + %% draw a rectangle size w h at x y\n\ + 4 -2 roll moveto %% lower left corner\n\ + dup 0 exch rlineto %% to upper left\n\ + exch 0 rlineto %% to upper right\n\ + neg 0 exch rlineto %% to lower right\n\ + closepath\n\ + } def\n\ /drawgrid{\n\ gsave\n\ 0.5 dup translate\n\ From 1fadec9a9828316453144cbcdfd684838c4f91a6 Mon Sep 17 00:00:00 2001 From: Frank Date: Fri, 20 Sep 2019 18:06:20 +0200 Subject: [PATCH 027/107] added tests for predictionTrackerBasePairProb --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 20 +++- src/IntaRNA/PredictionTrackerBasePairProb.h | 16 +++ tests/Makefile.am | 1 + tests/PredictionTrackerBasePairProb_test.cpp | 101 ++++++++++++++++++ 4 files changed, 136 insertions(+), 2 deletions(-) create mode 100644 tests/PredictionTrackerBasePairProb_test.cpp diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 1f3f234d..02ae650e 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -166,8 +166,8 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) plist[i].type = 0; // base-pair prob i++; } - if (it->second > maxZ) { - maxZ = it->second; + if (getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor) > maxZ) { + maxZ = getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor); maxBoundary = it->first; } } @@ -449,6 +449,22 @@ getHybridZ( const size_t i1, const size_t j1 //////////////////////////////////////////////////////////////////////////// +Z_type +PredictionTrackerBasePairProb:: +getBasePairProb( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , PredictorMfeEns *predictor) +{ + Interaction::Boundary key(i1, j1, i2, j2); + if ( structureProbs.find(key) == structureProbs.end() ) { + return Z_type(0); + } else { + return structureProbs[key]; + } +} + +//////////////////////////////////////////////////////////////////////////// + void PredictionTrackerBasePairProb:: updateHybridZ( const size_t i1, const size_t j1 diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index fb500dde..7ed058ab 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -149,6 +149,22 @@ class PredictionTrackerBasePairProb: public PredictionTracker , const size_t i2, const size_t j2 , PredictorMfeEns *predictor); + /** + * Access to the base pair probability + * at region (i1, j1, i2, j2). + * @param i1 region index + * @param j1 region index + * @param i2 region index + * @param j2 region index + * @param predictor the predictor providing the probability information + * + * @return the base pair probability at given region + */ + Z_type + getBasePairProb( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , PredictorMfeEns *predictor); + /** * Set the current partition function covering * the interaction at region (i1, j1, i2, j2). diff --git a/tests/Makefile.am b/tests/Makefile.am index 1df7e473..28fb42a4 100644 --- a/tests/Makefile.am +++ b/tests/Makefile.am @@ -41,6 +41,7 @@ runApiTests_SOURCES = \ Interaction_test.cpp \ InteractionEnergyBasePair_test.cpp \ InteractionRange_test.cpp \ + PredictionTrackerBasePairProb_test.cpp \ PredictionTrackerProfileMinE_test.cpp \ PredictionTrackerSpotProb_test.cpp \ PredictorMfe2dHelixBlockHeuristic_test.cpp \ diff --git a/tests/PredictionTrackerBasePairProb_test.cpp b/tests/PredictionTrackerBasePairProb_test.cpp new file mode 100644 index 00000000..e7112cb4 --- /dev/null +++ b/tests/PredictionTrackerBasePairProb_test.cpp @@ -0,0 +1,101 @@ +#include "catch.hpp" + +#undef NDEBUG + +#include "IntaRNA/PredictionTrackerBasePairProb.h" +#include "IntaRNA/RnaSequence.h" +#include "IntaRNA/AccessibilityDisabled.h" +#include "IntaRNA/InteractionEnergyBasePair.h" +#include "IntaRNA/Interaction.h" +#include "IntaRNA/ReverseAccessibility.h" +#include "IntaRNA/PredictorMfeEns2d.h" +#include "IntaRNA/OutputHandlerInteractionList.h" + +#include + +using namespace IntaRNA; + + +TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) { + + // setup easylogging++ stuff if not already done + #include "testEasyLoggingSetup.icc" + + SECTION("base pair probs - case 1") { + RnaSequence r1("r1", "GG"); + RnaSequence r2("r2", "CC"); + AccessibilityDisabled acc1(r1, 0, NULL); + AccessibilityDisabled acc2(r2, 0, NULL); + ReverseAccessibility racc(acc2); + InteractionEnergyBasePair energy(acc1, racc); + + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); + OutputHandlerInteractionList out(outC, 1); + + PredictorMfeEns2d predictor(energy, out, NULL); + + IndexRange idx1(0,r1.lastPos); + IndexRange idx2(0,r2.lastPos); + + predictor.predict(idx1,idx2); + + PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); + + tracker->updateZ(&predictor, NULL); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); + } + + SECTION("base pair probs - case 2") { + RnaSequence r1("r1", "GGG"); + RnaSequence r2("r2", "CCC"); + AccessibilityDisabled acc1(r1, 0, NULL); + AccessibilityDisabled acc2(r2, 0, NULL); + ReverseAccessibility racc(acc2); + InteractionEnergyBasePair energy(acc1, racc); + + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); + OutputHandlerInteractionList out(outC, 1); + + PredictorMfeEns2d predictor(energy, out, NULL); + + IndexRange idx1(0,r1.lastPos); + IndexRange idx2(0,r2.lastPos); + + predictor.predict(idx1,idx2); + + PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); + + tracker->updateZ(&predictor, NULL); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 1, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 1, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); + + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 1, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 2, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 0, 0, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 4 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 4 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + } + +} From 20fb14f554a05d2fa09accbe819c6029d9af242b Mon Sep 17 00:00:00 2001 From: Frank Date: Fri, 20 Sep 2019 18:33:26 +0200 Subject: [PATCH 028/107] reverted bp prob loop restrictions --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 23 +++++++------------ 1 file changed, 8 insertions(+), 15 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 02ae650e..88e5d93a 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -93,8 +93,6 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) LOG(DEBUG) << " -- window " << i1 << ":" << j1 << ":" << i2 << ":" << j2; - size_t oldbps = std::min(j1-i1+1, j2-i2+1); - for (size_t l1 = i1+1; l1-- > 0; ) { if (i1-l1 > energy.getMaxInternalLoopSize1()) break; for (size_t l2 = i2+1; l2-- > 0; ) { @@ -108,29 +106,24 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) prob += ( getHybridZ(i1, j1, i2, j2, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)) ) / predictor->getZall(); LOG(DEBUG) << "PE: "<< ( getHybridZ(i1, j1, i2, j2, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)) ) / predictor->getZall(); } else { - // check if outer region is valid - - size_t newbps = std::min(r1-l1+1, r2-l2+1); - if (newbps - oldbps > 1) break; - // get outer probability if (!Z_equal(getHybridZ(l1, r1, l2, r2, predictor), Z_type(0))) { Interaction::Boundary key(l1, r1, l2, r2); - //if ( structureProbs.find(key) != structureProbs.end()) { - prob += ((l1 == i1 && l2 == i2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2))) + if ( structureProbs.find(key) != structureProbs.end()) { + prob += structureProbs[key] * ((l1 == i1 && l2 == i2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2))) * getHybridZ(i1, j1, i2, j2, predictor) * (j1 == r1 && j2 == r2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2))) //* energy.getBoltzmannWeight(energy.getED1(l1, r1) + energy.getED2(l2, r2)) - ) / predictor->getZall(); - LOG(DEBUG)<< "Psbi: "<< ((l1 == i1 && l2 == i2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2))) + ) / getHybridZ(l1, r1, l2, r2, predictor); + LOG(DEBUG)<< "Psbi: "<< structureProbs[key] * ((l1 == i1 && l2 == i2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2))) * getHybridZ(i1, j1, i2, j2, predictor) * (j1 == r1 && j2 == r2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2))) //* energy.getBoltzmannWeight(energy.getED1(l1, r1) + energy.getED2(l2, r2)) - ) / predictor->getZall(); + ) / getHybridZ(l1, r1, l2, r2, predictor); LOG(DEBUG) << "at: "<< l1 << ":" << r1 << ":" << l2 << ":" << r2; - //} else { - // throw std::runtime_error("Missing outer structure probability at: " + toString(l1) + ":" + toString(r1) + ":" + toString(l2) + ":" + toString(r2)); - //} + } else { + throw std::runtime_error("Missing outer structure probability at: " + toString(l1) + ":" + toString(r1) + ":" + toString(l2) + ":" + toString(r2)); + } } } } // r2 From e57a4c8697e85d8755d747b4d790a25dc78e7890 Mon Sep 17 00:00:00 2001 From: Frank Date: Sun, 22 Sep 2019 14:46:19 +0200 Subject: [PATCH 029/107] updated prediction Tracker + added tests --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 21 ++++++++++++--- tests/PredictionTrackerBasePairProb_test.cpp | 25 ++++++++++++++++++ tests/PredictorMfeEns2d_test.cpp | 26 +++++++++++++++++++ 3 files changed, 69 insertions(+), 3 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 88e5d93a..c3959144 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -102,7 +102,20 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) for (size_t r2 = j2; r2 < s2; r2++) { if (r2-j2 > energy.getMaxInternalLoopSize2()) break; - if (l1 == i1 && l2 == i2 && j1 == r1 && j2 == r2) { + + if (!Z_equal(getHybridZ(i1, j1, i2, j2, predictor), Z_type(0))) { + Z_type newProb = getHybridZ(l1, i1, l2, i2, predictor) + * getHybridZ(j1, r1, j2, r2, predictor) + * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)); + + if (i1 == j1 && i2 == j2) { + newProb /= getHybridZ(i1, j1, i2, j2, predictor); + } + + prob += newProb; + } + + /*if (l1 == i1 && l2 == i2 && j1 == r1 && j2 == r2) { prob += ( getHybridZ(i1, j1, i2, j2, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)) ) / predictor->getZall(); LOG(DEBUG) << "PE: "<< ( getHybridZ(i1, j1, i2, j2, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)) ) / predictor->getZall(); } else { @@ -125,7 +138,8 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) throw std::runtime_error("Missing outer structure probability at: " + toString(l1) + ":" + toString(r1) + ":" + toString(l2) + ":" + toString(r2)); } } - } + }*/ + } // r2 } // r1 } // l2 @@ -134,7 +148,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // store structure probability if (!Z_equal(prob, Z_type(0))) { Interaction::Boundary key(i1, j1, i2, j2); - structureProbs[key] = prob; + structureProbs[key] = (1 / predictor->getZall()) * prob; } } // i2 @@ -148,6 +162,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) Z_type maxZ = 0.0; Interaction::Boundary maxBoundary; + LOG(DEBUG) << ((energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 6 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-4.0))) / predictor->getZall()); for (auto it = structureProbs.begin(); it != structureProbs.end(); ++it) { LOG(DEBUG) << "prob at " << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << " = " << it->second; diff --git a/tests/PredictionTrackerBasePairProb_test.cpp b/tests/PredictionTrackerBasePairProb_test.cpp index e7112cb4..e70fca95 100644 --- a/tests/PredictionTrackerBasePairProb_test.cpp +++ b/tests/PredictionTrackerBasePairProb_test.cpp @@ -98,4 +98,29 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); } + SECTION("base pair probs - case 3") { + RnaSequence r1("r1", "GGCGC"); + RnaSequence r2("r2", "CCGG"); + AccessibilityDisabled acc1(r1, 0, NULL); + AccessibilityDisabled acc2(r2, 0, NULL); + ReverseAccessibility racc(acc2); + InteractionEnergyBasePair energy(acc1, racc); + + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); + OutputHandlerInteractionList out(outC, 1); + + PredictorMfeEns2d predictor(energy, out, NULL); + + IndexRange idx1(0,r1.lastPos); + IndexRange idx2(0,r2.lastPos); + + predictor.predict(idx1,idx2); + + PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); + + tracker->updateZ(&predictor, NULL); + + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 6 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-4.0))) / predictor.getZall())); + } + } diff --git a/tests/PredictorMfeEns2d_test.cpp b/tests/PredictorMfeEns2d_test.cpp index 64884a59..a2d0b330 100644 --- a/tests/PredictorMfeEns2d_test.cpp +++ b/tests/PredictorMfeEns2d_test.cpp @@ -119,4 +119,30 @@ TEST_CASE( "PredictorMfeEns2d", "[PredictorMfeEns2d]" ) { REQUIRE(Z_equal(predictor.getZall(), boltzmannSum)); } + SECTION("Zall case 5: check value") { + RnaSequence r1("r1", "GGCGC"); + RnaSequence r2("r2", "CCGG"); + AccessibilityDisabled acc1(r1, 0, NULL); + AccessibilityDisabled acc2(r2, 0, NULL); + ReverseAccessibility racc(acc2); + InteractionEnergyBasePair energy(acc1, racc); + + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); + OutputHandlerInteractionList out(outC, 1); + + PredictorMfeEns2d predictor(energy, out, NULL); + + IndexRange idx1(0,r1.lastPos); + IndexRange idx2(0,r2.lastPos); + + predictor.predict(idx1,idx2); + + Z_type boltzmannSum = 10 * energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + + 11 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + + 4 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) + + 1 * energy.getBoltzmannWeight(Ekcal_2_E(-4.0)); + + REQUIRE(Z_equal(predictor.getZall(), boltzmannSum)); + } + } From 75d15987a3d76abfbddc25f39e079b0a30f392db Mon Sep 17 00:00:00 2001 From: Frank Date: Sun, 22 Sep 2019 16:07:05 +0200 Subject: [PATCH 030/107] fixed bpPropTracker no seed --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 44 +++---------------- 1 file changed, 7 insertions(+), 37 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index c3959144..f1bdca3f 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -62,12 +62,10 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // calculate initial probabilities (for max window length) for (size_t i1 = 0; i1 < s1-n1+1; i1++) { for (size_t i2 = 0; i2 < s2-n2+1; i2++) { - LOG(DEBUG) << i1 << ":" << i1 + n1 - 1 << ":" << i2 << ":" << i2 + n2 - 1 << " = " << getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor); - //if (!Z_equal(getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1), 0)) { + if (!Z_equal(getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor), 0)) { Interaction::Boundary key(i1, i1 + n1 -1, i2, i2 + n2 - 1); - LOG(DEBUG) << ( getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, i1 + n1 - 1) + energy.getED2(i2, i2 + n2 - 1)) ) / predictor->getZall(); structureProbs[key] = ( getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, i1 + n1 - 1) + energy.getED2(i2, i2 + n2 - 1)) ) / predictor->getZall(); - //} + } } } @@ -91,7 +89,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) LOG(DEBUG) << "found Z at " << i1 << ":" << j1 << ":" << i2 << ":" << j2 << " with Z = " << getHybridZ(i1, j1, i2, j2, predictor); }*/ - LOG(DEBUG) << " -- window " << i1 << ":" << j1 << ":" << i2 << ":" << j2; + // LOG(DEBUG) << " -- window " << i1 << ":" << j1 << ":" << i2 << ":" << j2; for (size_t l1 = i1+1; l1-- > 0; ) { if (i1-l1 > energy.getMaxInternalLoopSize1()) break; @@ -102,11 +100,10 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) for (size_t r2 = j2; r2 < s2; r2++) { if (r2-j2 > energy.getMaxInternalLoopSize2()) break; - if (!Z_equal(getHybridZ(i1, j1, i2, j2, predictor), Z_type(0))) { Z_type newProb = getHybridZ(l1, i1, l2, i2, predictor) * getHybridZ(j1, r1, j2, r2, predictor) - * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)); + * energy.getBoltzmannWeight(energy.getE(l1,r1,l2,r2, E_type(0))); if (i1 == j1 && i2 == j2) { newProb /= getHybridZ(i1, j1, i2, j2, predictor); @@ -115,31 +112,6 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) prob += newProb; } - /*if (l1 == i1 && l2 == i2 && j1 == r1 && j2 == r2) { - prob += ( getHybridZ(i1, j1, i2, j2, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)) ) / predictor->getZall(); - LOG(DEBUG) << "PE: "<< ( getHybridZ(i1, j1, i2, j2, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)) ) / predictor->getZall(); - } else { - // get outer probability - if (!Z_equal(getHybridZ(l1, r1, l2, r2, predictor), Z_type(0))) { - Interaction::Boundary key(l1, r1, l2, r2); - if ( structureProbs.find(key) != structureProbs.end()) { - prob += structureProbs[key] * ((l1 == i1 && l2 == i2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2))) - * getHybridZ(i1, j1, i2, j2, predictor) - * (j1 == r1 && j2 == r2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2))) - //* energy.getBoltzmannWeight(energy.getED1(l1, r1) + energy.getED2(l2, r2)) - ) / getHybridZ(l1, r1, l2, r2, predictor); - LOG(DEBUG)<< "Psbi: "<< structureProbs[key] * ((l1 == i1 && l2 == i2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(l1,i1,l2,i2))) - * getHybridZ(i1, j1, i2, j2, predictor) - * (j1 == r1 && j2 == r2 ? 1 : energy.getBoltzmannWeight(energy.getE_interLeft(j1,r1,j2,r2))) - //* energy.getBoltzmannWeight(energy.getED1(l1, r1) + energy.getED2(l2, r2)) - ) / getHybridZ(l1, r1, l2, r2, predictor); - LOG(DEBUG) << "at: "<< l1 << ":" << r1 << ":" << l2 << ":" << r2; - } else { - throw std::runtime_error("Missing outer structure probability at: " + toString(l1) + ":" + toString(r1) + ":" + toString(l2) + ":" + toString(r2)); - } - } - }*/ - } // r2 } // r1 } // l2 @@ -162,11 +134,8 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) Z_type maxZ = 0.0; Interaction::Boundary maxBoundary; - LOG(DEBUG) << ((energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 6 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-4.0))) / predictor->getZall()); for (auto it = structureProbs.begin(); it != structureProbs.end(); ++it) { - LOG(DEBUG) << "prob at " << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << " = " << it->second; - LOG(DEBUG) << "-- " << getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor); if (it->first.i1 == it->first.j1 && it->first.i2 == it->first.j2 && it->second > probabilityThreshold) { plist[i].i = it->first.i1 + 1; plist[i].j = it->first.i2 + 1; @@ -174,8 +143,9 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) plist[i].type = 0; // base-pair prob i++; } - if (getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor) > maxZ) { - maxZ = getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor); + Z_type Zstruct = getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor) * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0)));; + if (Zstruct > maxZ) { + maxZ = Zstruct; maxBoundary = it->first; } } From e4c36618dedb0b76e99338c2a8303f28316d3d8c Mon Sep 17 00:00:00 2001 From: Frank Date: Mon, 23 Sep 2019 14:42:58 +0200 Subject: [PATCH 031/107] fixed some base pair prob tests --- tests/PredictionTrackerBasePairProb_test.cpp | 4 ++-- tests/PredictorMfeEns2d_test.cpp | 6 +++--- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/tests/PredictionTrackerBasePairProb_test.cpp b/tests/PredictionTrackerBasePairProb_test.cpp index e70fca95..e6c532ca 100644 --- a/tests/PredictionTrackerBasePairProb_test.cpp +++ b/tests/PredictionTrackerBasePairProb_test.cpp @@ -100,7 +100,7 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) SECTION("base pair probs - case 3") { RnaSequence r1("r1", "GGCGC"); - RnaSequence r2("r2", "CCGG"); + RnaSequence r2("r2", "GGCC"); AccessibilityDisabled acc1(r1, 0, NULL); AccessibilityDisabled acc2(r2, 0, NULL); ReverseAccessibility racc(acc2); @@ -120,7 +120,7 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) tracker->updateZ(&predictor, NULL); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 6 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-4.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-4.0))) / predictor.getZall())); } } diff --git a/tests/PredictorMfeEns2d_test.cpp b/tests/PredictorMfeEns2d_test.cpp index a2d0b330..b1b6a56f 100644 --- a/tests/PredictorMfeEns2d_test.cpp +++ b/tests/PredictorMfeEns2d_test.cpp @@ -121,7 +121,7 @@ TEST_CASE( "PredictorMfeEns2d", "[PredictorMfeEns2d]" ) { SECTION("Zall case 5: check value") { RnaSequence r1("r1", "GGCGC"); - RnaSequence r2("r2", "CCGG"); + RnaSequence r2("r2", "GGCC"); AccessibilityDisabled acc1(r1, 0, NULL); AccessibilityDisabled acc2(r2, 0, NULL); ReverseAccessibility racc(acc2); @@ -138,8 +138,8 @@ TEST_CASE( "PredictorMfeEns2d", "[PredictorMfeEns2d]" ) { predictor.predict(idx1,idx2); Z_type boltzmannSum = 10 * energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) - + 11 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) - + 4 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) + + 24 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + + 12 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) + 1 * energy.getBoltzmannWeight(Ekcal_2_E(-4.0)); REQUIRE(Z_equal(predictor.getZall(), boltzmannSum)); From 53f2a110cc38e14e94dcf18b604dd43a1c49fbae Mon Sep 17 00:00:00 2001 From: Frank Date: Mon, 23 Sep 2019 17:00:07 +0200 Subject: [PATCH 032/107] added leftIndex to bp tracker + fixed dotplot dashing --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 20 +++++++++++++++++++ src/IntaRNA/PredictionTrackerBasePairProb.h | 16 ++++++++++++++- 2 files changed, 35 insertions(+), 1 deletion(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index f1bdca3f..84448186 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -69,6 +69,26 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } } + // build left side index + for (size_t i1 = 0; i1 < s1; i1++) { + for (size_t i2 = 0; i2 < s2; i2++) { + for (size_t j1 = i1; j1 < s1; j1++) { + for (size_t j2 = i2; j2 < s2; j2++) { + if (!Z_equal(getHybridZ(i1, j1, i2, j2, predictor), 0)) { + Interaction::BasePair key(i1, i2); + Interaction::BasePair entry(j1, j2); + if ( leftIndex.find(key) == leftIndex.end() ) { + std::vector vect{ entry }; + leftIndex[key] = vect; + } else { + leftIndex[key].push_back(entry); + } + } + } + } + } + } + // loop over window lengths for (size_t w1 = n1; w1 > 0; w1--) { for (size_t w2 = n2; w2 > 0; w2--) { diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index 7ed058ab..a1cddcc3 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -203,6 +203,20 @@ class PredictionTrackerBasePairProb: public PredictionTracker //! map storing missing Z partitions for a given interaction std::unordered_map Z_partition; + //! left side index + struct key_hash + { + size_t operator()(const Interaction::BasePair &i ) const + { + size_t key = 0; + boost::hash_combine(key, i.first); + boost::hash_combine(key, i.second); + return key; + } + }; + std::unordered_map, key_hash> leftIndex; + + //! postscript template for dotplots const char* dotplotTemplate = "/box { %%size x y box - draws box centered on x,y\n\ 2 index 0.5 mul sub %% x -= 0.5\n\ @@ -255,7 +269,7 @@ class PredictionTrackerBasePairProb: public PredictionTracker len log 0.9 sub cvi 10 exch exp %% grid spacing\n\ dup 1 gt {\n\ dup dup 20 div dup 2 array astore exch 40 div setdash\n\ - } { [0.3 0.7] 0.1 setdash } ifelse\n\ + } { [0.3 0.7] 0.15 setdash } ifelse\n\ 0 exch len {\n\ dup dup\n\ 0 moveto\n\ From bf65b7fceb66db030ce0e9ea59bc58a0840822ac Mon Sep 17 00:00:00 2001 From: Frank Date: Mon, 23 Sep 2019 19:23:29 +0200 Subject: [PATCH 033/107] refactored predictionTracker code for seed-based predictions --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 92 ++++++++++++------- src/IntaRNA/PredictionTrackerBasePairProb.h | 3 + 2 files changed, 64 insertions(+), 31 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 84448186..0a9db170 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -59,16 +59,45 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) size_t n1 = energy.getAccessibility1().getMaxLength(); size_t n2 = energy.getAccessibility2().getMaxLength(); + fixedZall = predictor->getZall(); + + // compute missing Z values in case of a seed based prediction + if (seedHandler != NULL) { + // loop over window lengths + for (size_t w1 = n1; w1 > 0; w1--) { + for (size_t w2 = n2; w2 > 0; w2--) { + // skip initial probabilities + if (w1 == n1 && w2 == n2) continue; + // shift window over sequence length + for (size_t i1 = 0; i1 < s1-w1+1; i1++) { + for (size_t i2 = 0; i2 < s2-w2+1; i2++) { + size_t j1 = i1 + w1 - 1; + size_t j2 = i2 + w2 - 1; + + // if seed-based prediction, compute missing Z values + if (Z_equal(getHybridZ(i1, j1, i2, j2, predictor), 0)) { + LOG(DEBUG) << "missing Z at " << i1 << ":" << j1 << ":" << i2 << ":" << j2; + computeMissingZ(i1, j1, i2, j2, predictor, seedHandler); + } else { + LOG(DEBUG) << "found Z at " << i1 << ":" << j1 << ":" << i2 << ":" << j2 << " with Z = " << getHybridZ(i1, j1, i2, j2, predictor); + } + } // i1 + } // i2 + } // w1 + } // w2 + } + // calculate initial probabilities (for max window length) for (size_t i1 = 0; i1 < s1-n1+1; i1++) { for (size_t i2 = 0; i2 < s2-n2+1; i2++) { if (!Z_equal(getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor), 0)) { Interaction::Boundary key(i1, i1 + n1 -1, i2, i2 + n2 - 1); - structureProbs[key] = ( getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, i1 + n1 - 1) + energy.getED2(i2, i2 + n2 - 1)) ) / predictor->getZall(); + structureProbs[key] = ( getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor) * energy.getBoltzmannWeight(energy.getE(i1,i2,i1+n1-1,i2+n2-1, E_type(0))) ) / fixedZall; } } } + /* // build left side index for (size_t i1 = 0; i1 < s1; i1++) { for (size_t i2 = 0; i2 < s2; i2++) { @@ -88,6 +117,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } } } + */ // loop over window lengths for (size_t w1 = n1; w1 > 0; w1--) { @@ -101,14 +131,6 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) size_t j2 = i2 + w2 - 1; Z_type prob = 0.0; - // if seed-based prediction, compute missing Z values - /*if (seedHandler != NULL && i1 != j1 && i2 != j2 && Z_equal(getHybridZ(i1, j1, i2, j2), 0)) { - LOG(DEBUG) << "missing Z at " << i1 << ":" << j1 << ":" << i2 << ":" << j2; - computeMissingZ(i1, j1, i2, j2, predictor, seedHandler); - } else { - LOG(DEBUG) << "found Z at " << i1 << ":" << j1 << ":" << i2 << ":" << j2 << " with Z = " << getHybridZ(i1, j1, i2, j2, predictor); - }*/ - // LOG(DEBUG) << " -- window " << i1 << ":" << j1 << ":" << i2 << ":" << j2; for (size_t l1 = i1+1; l1-- > 0; ) { @@ -140,7 +162,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // store structure probability if (!Z_equal(prob, Z_type(0))) { Interaction::Boundary key(i1, j1, i2, j2); - structureProbs[key] = (1 / predictor->getZall()) * prob; + structureProbs[key] = (1 / fixedZall) * prob; } } // i2 @@ -193,14 +215,19 @@ computeMissingZ( const size_t i1, const size_t j1 , PredictorMfeEns *predictor , SeedHandler* seedHandler ) { + // ignore if invalid interation + if ((i1 == j1 && i2 < j2) || (i2 == j2 && i1 < j1)) { + LOG(DEBUG) << "ignoring invalid interaction"; + return; + } // search for known partition bool foundOuter = false; size_t l1, r1, l2, r2; for (l1 = i1+1; !foundOuter && l1-- > 0;) { for (l2 = i2+1; !foundOuter && l2-- > 0;) { - for (r1 = j1-1; !foundOuter && r1++ < energy.size1()-1;) { - for (r2 = j2-1; !foundOuter && r2++ < energy.size2()-1;) { + for (r1 = j1; !foundOuter && r1 < energy.size1(); r1++) { + for (r2 = j2; !foundOuter && r2 < energy.size2(); r2++) { if (!Z_equal(getHybridZ(l1, r1, l2, r2, predictor), 0)) { foundOuter = true; } @@ -208,12 +235,16 @@ computeMissingZ( const size_t i1, const size_t j1 } } } + r1--; + r2--; if (!foundOuter) { throw std::runtime_error("Could not compute missing Z: no outer region found"); return; } + LOG(DEBUG) << l1 << ":" << r1 << ":" << l2 << ":" << r2; + Z_type partZ = 0.0; // Check if full seed in subregion @@ -226,17 +257,17 @@ computeMissingZ( const size_t i1, const size_t j1 if (Z_equal(getHybridZ(l1, i1, l2, i2, predictor), 0)) { partZ = ( - Z_equal(getHybridZ(l1, r1, l2, r2, predictor), 0) - / Z_equal(getHybridZ(i1, r1, i2, r2, predictor), 0) - ) * energy.getBoltzmannWeight(energy.getED1(l1, i1) + energy.getED2(l2, i2)); + getHybridZ(l1, r1, l2, r2, predictor) + / getHybridZ(i1, r1, i2, r2, predictor) + ) * energy.getBoltzmannWeight(energy.getE(l1,i1,l2,i2, E_type(0))); } updateHybridZ(l1, i1, l2, i2, partZ); if (Z_equal(getHybridZ(j1, r1, j2, r2, predictor), 0)) { partZ = ( - Z_equal(getHybridZ(l1, r1, l2, r2, predictor), 0) - / Z_equal(getHybridZ(l1, j1, l2, j2, predictor), 0) - ) * energy.getBoltzmannWeight(energy.getED1(j1, r1) + energy.getED2(j2, r2)); + getHybridZ(l1, r1, l2, r2, predictor) + / getHybridZ(l1, j1, l2, j2, predictor) + ) * energy.getBoltzmannWeight(energy.getE(j1,r1,j2,r2, E_type(0))); } updateHybridZ(j1, r1, j2, r2, partZ); @@ -249,11 +280,11 @@ computeMissingZ( const size_t i1, const size_t j1 // Case 2.1 (left) LOG(DEBUG) << "case2.1 left"; - if (!Z_equal(getHybridZ(i1, j1, i2, j2, predictor), 0)) return; partZ = ( - Z_equal(getHybridZ(l1, r1, l2, r2, predictor), 0) - / Z_equal(getHybridZ(l1, i1, l2, i2, predictor), 0) - ) * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)); + getHybridZ(l1, r1, l2, r2, predictor) + / getHybridZ(l1, i1, l2, i2, predictor) + ) * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))) + * energy.getBoltzmannWeight(energy.getE_init()); updateHybridZ(i1, j1, i2, j2, partZ); } else if (isFullSeedinRegion(j1, r1, j2, r2, seedHandler)) { @@ -262,11 +293,11 @@ computeMissingZ( const size_t i1, const size_t j1 // Case 2.1 (right) LOG(DEBUG) << "case2.1 right"; - if (!Z_equal(getHybridZ(i1, j1, i2, j2, predictor), 0)) return; partZ = ( - Z_equal(getHybridZ(l1, r1, l2, r2, predictor), 0) - / Z_equal(getHybridZ(j1, r1, j2, r2, predictor), 0) - ) * energy.getBoltzmannWeight(energy.getED1(i1, j1) + energy.getED2(i2, j2)); + getHybridZ(l1, r1, l2, r2, predictor) + / getHybridZ(j1, r1, j2, r2, predictor) + ) * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))) + * energy.getBoltzmannWeight(energy.getE_init()); updateHybridZ(i1, j1, i2, j2, partZ); } else { @@ -298,13 +329,12 @@ computeMissingZ( const size_t i1, const size_t j1 const size_t sl2 = seedHandler->getSeedLength2(it->first, it->second); if (kOnRight) { partZ += ( - getHybridZ(i1, it->first+sl1-1, i2, it->second+sl2-1, predictor) + (E_isNotINF(energy.getE_interLeft(l1, it->first+sl1-1, l2, it->second+sl2-1)) ? getHybridZ(l1, it->first+sl1-1, l2, it->second+sl2-1, predictor) : 1) * energy.getBoltzmannWeight(energy.getED1(i1, k1) + energy.getED2(i2, k2)) ) / energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,k1,r1,k2,r2,seedHandler)); - //partZ *= energy.getBoltzmannWeight(energy.getE_init()); } else { partZ += ( - getHybridZ(it->first, j1, it->second, j2, predictor) + (E_isNotINF(energy.getE_interLeft(it->first, r1, it->second, r2)) ? getHybridZ(it->first, r1, it->second, r2, predictor) : 1) * energy.getBoltzmannWeight(energy.getED1(k1, j1) + energy.getED2(k2, j2)) ) / energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,l1,k1,l2,k2,seedHandler)); } @@ -470,8 +500,8 @@ updateHybridZ( const size_t i1, const size_t j1 , const Z_type partZ ) { Interaction::Boundary key(i1,j1,i2,j2); - auto keyEntry = Z_partition.find(key); - keyEntry->second = partZ; + Z_partition[key] = partZ; + fixedZall += partZ; } //////////////////////////////////////////////////////////////////////////// diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index a1cddcc3..b104ce52 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -216,6 +216,9 @@ class PredictionTrackerBasePairProb: public PredictionTracker }; std::unordered_map, key_hash> leftIndex; + //! Zall used for seed based predictions (needs to be precomputed) + Z_type fixedZall; + //! postscript template for dotplots const char* dotplotTemplate = "/box { %%size x y box - draws box centered on x,y\n\ From f1ca8a711575ed0bcd023712672d42728a501c6a Mon Sep 17 00:00:00 2001 From: Frank Date: Tue, 24 Sep 2019 17:13:39 +0200 Subject: [PATCH 034/107] refactoring --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 53 ++++-- src/IntaRNA/PredictionTrackerBasePairProb.h | 27 ++- tests/PredictionTrackerBasePairProb_test.cpp | 161 +++++++++++++----- 3 files changed, 179 insertions(+), 62 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 0a9db170..4cacc095 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -59,7 +59,8 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) size_t n1 = energy.getAccessibility1().getMaxLength(); size_t n2 = energy.getAccessibility2().getMaxLength(); - fixedZall = predictor->getZall(); + LOG(DEBUG) << getHybridZ(3, 7, 6, 10, predictor); + Zall = predictor->getZall(); // compute missing Z values in case of a seed based prediction if (seedHandler != NULL) { @@ -92,7 +93,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) for (size_t i2 = 0; i2 < s2-n2+1; i2++) { if (!Z_equal(getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor), 0)) { Interaction::Boundary key(i1, i1 + n1 -1, i2, i2 + n2 - 1); - structureProbs[key] = ( getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor) * energy.getBoltzmannWeight(energy.getE(i1,i2,i1+n1-1,i2+n2-1, E_type(0))) ) / fixedZall; + structureProbs[key] = ( getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor) * energy.getBoltzmannWeight(energy.getE(i1,i2,i1+n1-1,i2+n2-1, E_type(0))) ) / Zall; } } } @@ -162,7 +163,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // store structure probability if (!Z_equal(prob, Z_type(0))) { Interaction::Boundary key(i1, j1, i2, j2); - structureProbs[key] = (1 / fixedZall) * prob; + structureProbs[key] = (1 / Zall) * prob; } } // i2 @@ -174,10 +175,11 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) struct vrna_elem_prob_s plist[s1*s2+1]; size_t i = 0; Z_type maxZ = 0.0; - Interaction::Boundary maxBoundary; + Interaction::Boundary interactionBoundary; for (auto it = structureProbs.begin(); it != structureProbs.end(); ++it) { + LOG(DEBUG) << "Z - prob: " << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << " - " << getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor) << " = " << it->second; if (it->first.i1 == it->first.j1 && it->first.i2 == it->first.j2 && it->second > probabilityThreshold) { plist[i].i = it->first.i1 + 1; plist[i].j = it->first.i2 + 1; @@ -188,7 +190,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) Z_type Zstruct = getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor) * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0)));; if (Zstruct > maxZ) { maxZ = Zstruct; - maxBoundary = it->first; + interactionBoundary = it->first; } } @@ -202,7 +204,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) " using Vienna RNA package " VRNA_VERSION; - generateDotPlot(strdup(rna1.c_str()), strdup(reverseRna2.c_str()), name, plist, comment.c_str(), maxBoundary); + generateDotPlot(strdup(rna1.c_str()), strdup(reverseRna2.c_str()), name, plist, comment.c_str(), interactionBoundary); } @@ -239,7 +241,7 @@ computeMissingZ( const size_t i1, const size_t j1 r2--; if (!foundOuter) { - throw std::runtime_error("Could not compute missing Z: no outer region found"); + //throw std::runtime_error("Could not compute missing Z: no outer region found"); return; } @@ -327,14 +329,17 @@ computeMissingZ( const size_t i1, const size_t j1 // calculate missing partition function const size_t sl1 = seedHandler->getSeedLength1(it->first, it->second); const size_t sl2 = seedHandler->getSeedLength2(it->first, it->second); - if (kOnRight) { + if (kOnRight && E_isNotINF(energy.getE_interLeft(k1, r1, k2, r2))) { + LOG(DEBUG) << getHybridZ(l1, it->first+sl1-1, l2, it->second+sl2-1, predictor); + LOG(DEBUG) << energy.getBoltzmannWeight(energy.getED1(i1, k1) + energy.getED2(i2, k2)); + LOG(DEBUG) << energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,k1,r1,k2,r2,seedHandler)); partZ += ( - (E_isNotINF(energy.getE_interLeft(l1, it->first+sl1-1, l2, it->second+sl2-1)) ? getHybridZ(l1, it->first+sl1-1, l2, it->second+sl2-1, predictor) : 1) + getHybridZ(l1, it->first+sl1-1, l2, it->second+sl2-1, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, k1) + energy.getED2(i2, k2)) ) / energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,k1,r1,k2,r2,seedHandler)); - } else { + } else if (E_isNotINF(energy.getE_interLeft(l1, k1, l2, k2))) { partZ += ( - (E_isNotINF(energy.getE_interLeft(it->first, r1, it->second, r2)) ? getHybridZ(it->first, r1, it->second, r2, predictor) : 1) + getHybridZ(it->first, r1, it->second, r2, predictor) * energy.getBoltzmannWeight(energy.getED1(k1, j1) + energy.getED2(k2, j2)) ) / energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,l1,k1,l2,k2,seedHandler)); } @@ -436,6 +441,8 @@ getPartialSeedEnergy( const size_t si1, const size_t si2 size_t i1old = i1; size_t i2old = i2; + LOG(DEBUG) << "search seed at: " << si1 << ":" << si2 << ":" << i1 << ":" << j1 << ":" << i2 << ":" << j2; + for (size_t i = 0; i < interaction.basePairs.size(); i++) { // get index of current base pair size_t s1 = energy.getIndex1(interaction.basePairs[i]); @@ -444,6 +451,8 @@ getPartialSeedEnergy( const size_t si1, const size_t si2 if (s1 < i1 || s2 < i2) continue; if (s1 > j1 && s2 < j2) break; + LOG(DEBUG) << "seed: " << i1old << ":" << s1 << ":" << i2old << ":" << s2; + if (!E_isINF(energy.getE_interLeft(i1old,s1,i2old,s2))) { // add hybridization energy partE += energy.getE_interLeft(i1old,s1,i2old,s2); @@ -452,6 +461,7 @@ getPartialSeedEnergy( const size_t si1, const size_t si2 i2old = s2; } } + return partE; } @@ -501,20 +511,29 @@ updateHybridZ( const size_t i1, const size_t j1 { Interaction::Boundary key(i1,j1,i2,j2); Z_partition[key] = partZ; - fixedZall += partZ; + Zall += partZ; } //////////////////////////////////////////////////////////////////////////// -int +Z_type +PredictionTrackerBasePairProb:: +getZall() +{ + return Zall; +} + +//////////////////////////////////////////////////////////////////////////// + +bool PredictionTrackerBasePairProb:: generateDotPlot( char *seq1, char *seq2, char *fileName , plist *pl, const char *comment - , Interaction::Boundary maxBoundary ) + , Interaction::Boundary interactionBoundary ) { FILE *file; file = fopen(fileName,"w"); - if (file == NULL) return 0; /* return 0 for failure */ + if (file == NULL) return false; /* failure */ int bbox[4]; bbox[0] = 0; @@ -599,14 +618,14 @@ generateDotPlot( char *seq1, char *seq2, char *fileName "0.03 setlinewidth\n\ %1.1f %1.1f %zu %zu rectangle\n\ 1 0 0 setrgbcolor\n\ - stroke\n", (float)maxBoundary.i1 + 0.5, (float)maxBoundary.i2 + 0.5, maxBoundary.j1 - maxBoundary.i1 + 1, maxBoundary.j2 - maxBoundary.i2 + 1); + stroke\n", (float)interactionBoundary.i1 + 0.5, (float)interactionBoundary.i2 + 0.5, interactionBoundary.j1 - interactionBoundary.i1 + 1, interactionBoundary.j2 - interactionBoundary.i2 + 1); fprintf(file, "showpage\n" "end\n" "%%%%EOF\n"); fclose(file); - return 1; /* success */ + return true; /* success */ } //////////////////////////////////////////////////////////////////////////// diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index b104ce52..0540ad0a 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -180,11 +180,28 @@ class PredictionTrackerBasePairProb: public PredictionTracker , const Z_type partZ ); /** - */ - int + * Generates a dotplot of the given base pair probabilities + * @param seq1 first RNA sequence + * @param seq2 second RNA sequence + * @param fileName name of the output file + * @param pl plist containing base pair probabilities + * @param comment comment to include in postscript + * @param interactionBoundary boundary of the predicted interaction + * + * @return false in case of failure + */ + bool generateDotPlot( char *seq1, char *seq2, char *fileName , plist *pl, const char *comment - , Interaction::Boundary maxBoundary ); + , Interaction::Boundary interactionBoundary ); + + /** + * Returns the Zall adjusted for seed-based predictions + * + * @return Zall + */ + Z_type + getZall(); protected: @@ -216,8 +233,8 @@ class PredictionTrackerBasePairProb: public PredictionTracker }; std::unordered_map, key_hash> leftIndex; - //! Zall used for seed based predictions (needs to be precomputed) - Z_type fixedZall; + //! Zall adjusted for seed based predictions (needs to be precomputed) + Z_type Zall; //! postscript template for dotplots const char* dotplotTemplate = diff --git a/tests/PredictionTrackerBasePairProb_test.cpp b/tests/PredictionTrackerBasePairProb_test.cpp index e6c532ca..93c2d5d9 100644 --- a/tests/PredictionTrackerBasePairProb_test.cpp +++ b/tests/PredictionTrackerBasePairProb_test.cpp @@ -9,19 +9,20 @@ #include "IntaRNA/Interaction.h" #include "IntaRNA/ReverseAccessibility.h" #include "IntaRNA/PredictorMfeEns2d.h" +#include "IntaRNA/PredictorMfeEns2dSeedExtension.h" #include "IntaRNA/OutputHandlerInteractionList.h" +#include "IntaRNA/SeedHandlerMfe.h" #include using namespace IntaRNA; - TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) { // setup easylogging++ stuff if not already done #include "testEasyLoggingSetup.icc" - SECTION("base pair probs - case 1") { + SECTION("base pair probs - case 1 noseed") { RnaSequence r1("r1", "GG"); RnaSequence r2("r2", "CC"); AccessibilityDisabled acc1(r1, 0, NULL); @@ -32,25 +33,57 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); OutputHandlerInteractionList out(outC, 1); - PredictorMfeEns2d predictor(energy, out, NULL); - IndexRange idx1(0,r1.lastPos); IndexRange idx2(0,r2.lastPos); + PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); + PredictorMfeEns2d predictor(energy, out, tracker); + predictor.predict(idx1,idx2); - PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); + } - tracker->updateZ(&predictor, NULL); + SECTION("base pair probs - case 1 seed") { + RnaSequence r1("r1", "GG"); + RnaSequence r2("r2", "CC"); + AccessibilityDisabled acc1(r1, 0, NULL); + AccessibilityDisabled acc2(r2, 0, NULL); + ReverseAccessibility racc(acc2); + InteractionEnergyBasePair energy(acc1, racc); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); + OutputHandlerInteractionList out(outC, 1); + + IndexRange idx1(0,r1.lastPos); + IndexRange idx2(0,r2.lastPos); + + PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); + SeedConstraint sC(2,0,0,0,0 + , AccessibilityDisabled::ED_UPPER_BOUND + , 0 + , IndexRangeList("") + , IndexRangeList("") + , "" + , false, false + ); + SeedHandlerMfe *sHM = new SeedHandlerMfe(energy, sC); + + PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, sHM); + predictor.predict(idx1,idx2); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); } - SECTION("base pair probs - case 2") { + SECTION("base pair probs - case 2 noseed") { RnaSequence r1("r1", "GGG"); RnaSequence r2("r2", "CCC"); AccessibilityDisabled acc1(r1, 0, NULL); @@ -61,41 +94,92 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); OutputHandlerInteractionList out(outC, 1); - PredictorMfeEns2d predictor(energy, out, NULL); - IndexRange idx1(0,r1.lastPos); IndexRange idx2(0,r2.lastPos); + PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); + PredictorMfeEns2d predictor(energy, out, tracker); + predictor.predict(idx1,idx2); - PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); - tracker->updateZ(&predictor, NULL); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 1, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 1, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 1, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 1, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 1, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 2, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 0, 0, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 1, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 4 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 4 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); + } - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 2, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 0, 0, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); + SECTION("base pair probs - case 2 seed") { + RnaSequence r1("r1", "GGG"); + RnaSequence r2("r2", "CCC"); + AccessibilityDisabled acc1(r1, 0, NULL); + AccessibilityDisabled acc2(r2, 0, NULL); + ReverseAccessibility racc(acc2); + InteractionEnergyBasePair energy(acc1, racc); + + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); + OutputHandlerInteractionList out(outC, 1); + + IndexRange idx1(0,r1.lastPos); + IndexRange idx2(0,r2.lastPos); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 4 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 4 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); + SeedConstraint sC(3,0,0,0,0 + , AccessibilityDisabled::ED_UPPER_BOUND + , 0 + , IndexRangeList("") + , IndexRangeList("") + , "" + , false, false + ); + SeedHandlerMfe *sHM = new SeedHandlerMfe(energy, sC); + + PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, sHM); + predictor.predict(idx1,idx2); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) / tracker->getZall())); + + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 2, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 1, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 2, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 1, 2, &predictor), 0)); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 1, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 1, 1, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 2, 2, &predictor), 0)); + + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 1, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 1, 2, &predictor), 0)); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 2, 2, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 0, 0, &predictor), 0)); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); } SECTION("base pair probs - case 3") { @@ -109,18 +193,15 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); OutputHandlerInteractionList out(outC, 1); - PredictorMfeEns2d predictor(energy, out, NULL); - IndexRange idx1(0,r1.lastPos); IndexRange idx2(0,r2.lastPos); - predictor.predict(idx1,idx2); - PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); + PredictorMfeEns2d predictor(energy, out, tracker); - tracker->updateZ(&predictor, NULL); + predictor.predict(idx1,idx2); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-4.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-4.0))) / tracker->getZall())); } } From d9a05334e4cd9d5724b55388d42712f9acfa65c3 Mon Sep 17 00:00:00 2001 From: Frank Date: Thu, 26 Sep 2019 17:25:42 +0200 Subject: [PATCH 035/107] added non-dotted line every 10th line in dotplot --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 1 - src/IntaRNA/PredictionTrackerBasePairProb.h | 20 ++++++++++++++----- 2 files changed, 15 insertions(+), 6 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 4cacc095..eec45fbc 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -59,7 +59,6 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) size_t n1 = energy.getAccessibility1().getMaxLength(); size_t n2 = energy.getAccessibility2().getMaxLength(); - LOG(DEBUG) << getHybridZ(3, 7, 6, 10, predictor); Zall = predictor->getZall(); // compute missing Z values in case of a seed based prediction diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index 0540ad0a..5c32aed6 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -285,13 +285,16 @@ class PredictionTrackerBasePairProb: public PredictionTracker /drawgrid{\n\ gsave\n\ 0.5 dup translate\n\ - 0.01 setlinewidth\n\ len log 0.9 sub cvi 10 exch exp %% grid spacing\n\ - dup 1 gt {\n\ - dup dup 20 div dup 2 array astore exch 40 div setdash\n\ - } { [0.3 0.7] 0.15 setdash } ifelse\n\ 0 exch len {\n\ - dup dup\n\ + dup\n\ + dup cvi 10 mod 0 eq {\n\ + 0.01 setlinewidth\n\ + [1 0] 0 setdash\n\ + } {\n\ + 0.01 setlinewidth\n\ + [0.3 0.7] 0.15 setdash\n\ + } ifelse\n\ 0 moveto\n\ len2 lineto %% vertical\n\ stroke\n\ @@ -300,6 +303,13 @@ class PredictionTrackerBasePairProb: public PredictionTracker len log 0.9 sub cvi 10 exch exp %% grid spacing\n\ 0 exch len2 {\n\ dup\n\ + dup cvi 10 mod 0 eq {\n\ + 0.01 setlinewidth\n\ + [1 0] 0 setdash\n\ + } {\n\ + 0.01 setlinewidth\n\ + [0.3 0.7] 0.15 setdash\n\ + } ifelse\n\ len2 exch sub 0 exch moveto\n\ len exch len2 exch sub lineto %% horizontal\n\ stroke\n\ From bec1175f12422ae0bf96b4d536e13d3ca01e1160 Mon Sep 17 00:00:00 2001 From: Frank Date: Thu, 26 Sep 2019 18:16:51 +0200 Subject: [PATCH 036/107] reverted Zall changes --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 16 +---- src/IntaRNA/PredictionTrackerBasePairProb.h | 11 ---- tests/PredictionTrackerBasePairProb_test.cpp | 66 +++++++++---------- 3 files changed, 35 insertions(+), 58 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index eec45fbc..6820d78a 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -59,8 +59,6 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) size_t n1 = energy.getAccessibility1().getMaxLength(); size_t n2 = energy.getAccessibility2().getMaxLength(); - Zall = predictor->getZall(); - // compute missing Z values in case of a seed based prediction if (seedHandler != NULL) { // loop over window lengths @@ -92,7 +90,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) for (size_t i2 = 0; i2 < s2-n2+1; i2++) { if (!Z_equal(getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor), 0)) { Interaction::Boundary key(i1, i1 + n1 -1, i2, i2 + n2 - 1); - structureProbs[key] = ( getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor) * energy.getBoltzmannWeight(energy.getE(i1,i2,i1+n1-1,i2+n2-1, E_type(0))) ) / Zall; + structureProbs[key] = ( getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor) * energy.getBoltzmannWeight(energy.getE(i1,i2,i1+n1-1,i2+n2-1, E_type(0))) ) / predictor->getZall(); } } } @@ -162,7 +160,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // store structure probability if (!Z_equal(prob, Z_type(0))) { Interaction::Boundary key(i1, j1, i2, j2); - structureProbs[key] = (1 / Zall) * prob; + structureProbs[key] = (1 / predictor->getZall()) * prob; } } // i2 @@ -510,16 +508,6 @@ updateHybridZ( const size_t i1, const size_t j1 { Interaction::Boundary key(i1,j1,i2,j2); Z_partition[key] = partZ; - Zall += partZ; -} - -//////////////////////////////////////////////////////////////////////////// - -Z_type -PredictionTrackerBasePairProb:: -getZall() -{ - return Zall; } //////////////////////////////////////////////////////////////////////////// diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index 5c32aed6..d8e47cc9 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -195,14 +195,6 @@ class PredictionTrackerBasePairProb: public PredictionTracker , plist *pl, const char *comment , Interaction::Boundary interactionBoundary ); - /** - * Returns the Zall adjusted for seed-based predictions - * - * @return Zall - */ - Z_type - getZall(); - protected: //! energy handler used for predictions @@ -233,9 +225,6 @@ class PredictionTrackerBasePairProb: public PredictionTracker }; std::unordered_map, key_hash> leftIndex; - //! Zall adjusted for seed based predictions (needs to be precomputed) - Z_type Zall; - //! postscript template for dotplots const char* dotplotTemplate = "/box { %%size x y box - draws box centered on x,y\n\ diff --git a/tests/PredictionTrackerBasePairProb_test.cpp b/tests/PredictionTrackerBasePairProb_test.cpp index 93c2d5d9..cb32fdc0 100644 --- a/tests/PredictionTrackerBasePairProb_test.cpp +++ b/tests/PredictionTrackerBasePairProb_test.cpp @@ -41,11 +41,11 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) predictor.predict(idx1,idx2); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); } SECTION("base pair probs - case 1 seed") { @@ -76,11 +76,11 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, sHM); predictor.predict(idx1,idx2); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), 1)); REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), 0)); REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), 1)); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), 1)); } SECTION("base pair probs - case 2 noseed") { @@ -102,30 +102,30 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) predictor.predict(idx1,idx2); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 1, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 1, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 1, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 1, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 1, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 1, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 2, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 0, 0, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 2, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 0, 0, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 4 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 4 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 4 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 4 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); } SECTION("base pair probs - case 2 seed") { @@ -156,15 +156,15 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, sHM); predictor.predict(idx1,idx2); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) / predictor.getZall())); REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 2, &predictor), 0)); REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 1, &predictor), 0)); REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 2, &predictor), 0)); REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 1, 2, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 1, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 1, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), 0)); REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), 0)); @@ -177,9 +177,9 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 2, 2, &predictor), 0)); REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 0, 0, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); } SECTION("base pair probs - case 3") { @@ -201,7 +201,7 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) predictor.predict(idx1,idx2); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-4.0))) / tracker->getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-4.0))) / predictor.getZall())); } } From 509a77f52870886b393325b820682f87564636bb Mon Sep 17 00:00:00 2001 From: Frank Date: Sat, 28 Sep 2019 17:09:06 +0200 Subject: [PATCH 037/107] implemented left-index based prediction (performance improvement) --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 135 +++++++----------- src/IntaRNA/PredictionTrackerBasePairProb.h | 9 ++ src/IntaRNA/PredictorMfeEns.cpp | 8 ++ src/IntaRNA/PredictorMfeEns.h | 8 ++ tests/PredictionTrackerBasePairProb_test.cpp | 28 ---- 5 files changed, 78 insertions(+), 110 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 6820d78a..d65b7652 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -85,88 +85,47 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } // w2 } - // calculate initial probabilities (for max window length) - for (size_t i1 = 0; i1 < s1-n1+1; i1++) { - for (size_t i2 = 0; i2 < s2-n2+1; i2++) { - if (!Z_equal(getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor), 0)) { - Interaction::Boundary key(i1, i1 + n1 -1, i2, i2 + n2 - 1); - structureProbs[key] = ( getHybridZ(i1, i1 + n1 - 1, i2, i2 + n2 - 1, predictor) * energy.getBoltzmannWeight(energy.getE(i1,i2,i1+n1-1,i2+n2-1, E_type(0))) ) / predictor->getZall(); + // build left side index + auto partitions = getZPartition(predictor); + for (auto it = partitions.begin(); it != partitions.end(); ++it) { + size_t i1 = it->first.i1; + size_t i2 = it->first.i2; + Interaction::BasePair key(i1, i2); + if ( leftIndex.find(key) == leftIndex.end() ) { + std::vector basePairs; + for (auto it2 = partitions.begin(); it2 != partitions.end(); ++it2) { + if (it2->first.i1 == i1 && it2->first.i2 == i2) { + Interaction::BasePair entry(it2->first.j1, it2->first.j2); + basePairs.push_back(entry); + } } + leftIndex[key] = basePairs; } } - /* - // build left side index - for (size_t i1 = 0; i1 < s1; i1++) { - for (size_t i2 = 0; i2 < s2; i2++) { - for (size_t j1 = i1; j1 < s1; j1++) { - for (size_t j2 = i2; j2 < s2; j2++) { - if (!Z_equal(getHybridZ(i1, j1, i2, j2, predictor), 0)) { - Interaction::BasePair key(i1, i2); - Interaction::BasePair entry(j1, j2); - if ( leftIndex.find(key) == leftIndex.end() ) { - std::vector vect{ entry }; - leftIndex[key] = vect; - } else { - leftIndex[key].push_back(entry); - } + // compute basepair probabilities + for (size_t k1 = 0; k1 < s1; k1++) { + for (size_t k2 = 0; k2 < s2; k2++) { + // TODO: check loop length + Z_type bpProb = 0.0; + for (auto it = partitions.begin(); it != partitions.end(); ++it) { + if (k1 == it->first.j1 && k2 == it->first.j2) { + Z_type extendedProb = 0.0; + Interaction::BasePair key(it->first.j1, it->first.j2); + for (auto it2 = leftIndex[key].begin(); it2 != leftIndex[key].end(); ++it2) { + extendedProb += getHybridZ(k1, it2->first, k2, it2->second, predictor) + * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))); } - } + bpProb += getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor) + / getHybridZ(it->first.j1, it->first.j1, it->first.j2, it->first.j2, predictor) + * extendedProb; + } } - } - } - */ - - // loop over window lengths - for (size_t w1 = n1; w1 > 0; w1--) { - for (size_t w2 = n2; w2 > 0; w2--) { - // skip initial probabilities - if (w1 == n1 && w2 == n2) continue; - // shift window over sequence length - for (size_t i1 = 0; i1 < s1-w1+1; i1++) { - for (size_t i2 = 0; i2 < s2-w2+1; i2++) { - size_t j1 = i1 + w1 - 1; - size_t j2 = i2 + w2 - 1; - Z_type prob = 0.0; - - // LOG(DEBUG) << " -- window " << i1 << ":" << j1 << ":" << i2 << ":" << j2; - - for (size_t l1 = i1+1; l1-- > 0; ) { - if (i1-l1 > energy.getMaxInternalLoopSize1()) break; - for (size_t l2 = i2+1; l2-- > 0; ) { - if (i2-l2 > energy.getMaxInternalLoopSize2()) break; - for (size_t r1 = j1; r1 < s1; r1++) { - if (r1-j1 > energy.getMaxInternalLoopSize1()) break; - for (size_t r2 = j2; r2 < s2; r2++) { - if (r2-j2 > energy.getMaxInternalLoopSize2()) break; - - if (!Z_equal(getHybridZ(i1, j1, i2, j2, predictor), Z_type(0))) { - Z_type newProb = getHybridZ(l1, i1, l2, i2, predictor) - * getHybridZ(j1, r1, j2, r2, predictor) - * energy.getBoltzmannWeight(energy.getE(l1,r1,l2,r2, E_type(0))); - - if (i1 == j1 && i2 == j2) { - newProb /= getHybridZ(i1, j1, i2, j2, predictor); - } - - prob += newProb; - } - - } // r2 - } // r1 - } // l2 - } // l1 - - // store structure probability - if (!Z_equal(prob, Z_type(0))) { - Interaction::Boundary key(i1, j1, i2, j2); - structureProbs[key] = (1 / predictor->getZall()) * prob; - } - } // i2 - } // i1 - } // w2 - } // w1 + Interaction::Boundary probKey(k1, k1, k2, k2); + structureProbs[probKey] = (1 / predictor->getZall()) * bpProb; + } // k2 + } // k1 // create plist struct vrna_elem_prob_s plist[s1*s2+1]; @@ -174,8 +133,17 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) Z_type maxZ = 0.0; Interaction::Boundary interactionBoundary; - for (auto it = structureProbs.begin(); it != structureProbs.end(); ++it) - { + // search best interaction boundary + for (auto it = partitions.begin(); it != partitions.end(); ++it) { + Z_type Zstruct = it->second * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0))); + if (Zstruct > maxZ) { + maxZ = Zstruct; + interactionBoundary = it->first; + } + } + + // build plist + for (auto it = structureProbs.begin(); it != structureProbs.end(); ++it) { LOG(DEBUG) << "Z - prob: " << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << " - " << getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor) << " = " << it->second; if (it->first.i1 == it->first.j1 && it->first.i2 == it->first.j2 && it->second > probabilityThreshold) { plist[i].i = it->first.i1 + 1; @@ -184,11 +152,6 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) plist[i].type = 0; // base-pair prob i++; } - Z_type Zstruct = getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor) * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0)));; - if (Zstruct > maxZ) { - maxZ = Zstruct; - interactionBoundary = it->first; - } } // create dot plot @@ -464,6 +427,14 @@ getPartialSeedEnergy( const size_t si1, const size_t si2 //////////////////////////////////////////////////////////////////////////// +std::unordered_map +PredictionTrackerBasePairProb:: +getZPartition( PredictorMfeEns *predictor ) { + return predictor->getZPartition(); +} + +//////////////////////////////////////////////////////////////////////////// + Z_type PredictionTrackerBasePairProb:: getHybridZ( const size_t i1, const size_t j1 diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index d8e47cc9..85642039 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -133,6 +133,15 @@ class PredictionTrackerBasePairProb: public PredictionTracker , const size_t i2, const size_t j2 , SeedHandler* seedHandler ); + /** + * Access to Z_partition + * @param predictor the predictor providing the probability information + * + * @return Z_partition + */ + std::unordered_map + getZPartition( PredictorMfeEns *predictor ); + /** * Access to the current partition function covering * the interaction at region (i1, j1, i2, j2). diff --git a/src/IntaRNA/PredictorMfeEns.cpp b/src/IntaRNA/PredictorMfeEns.cpp index fbc72d84..58d59064 100644 --- a/src/IntaRNA/PredictorMfeEns.cpp +++ b/src/IntaRNA/PredictorMfeEns.cpp @@ -36,6 +36,14 @@ initZ() //////////////////////////////////////////////////////////////////////////// +std::unordered_map +PredictorMfeEns:: +getZPartition() { + return Z_partition; +} + +//////////////////////////////////////////////////////////////////////////// + Z_type PredictorMfeEns:: getHybridZ( const size_t i1, const size_t j1 diff --git a/src/IntaRNA/PredictorMfeEns.h b/src/IntaRNA/PredictorMfeEns.h index a2702a51..4acac2e6 100644 --- a/src/IntaRNA/PredictorMfeEns.h +++ b/src/IntaRNA/PredictorMfeEns.h @@ -38,6 +38,14 @@ class PredictorMfeEns : public PredictorMfe { virtual ~PredictorMfeEns(); + /** + * Access to Z_partition + * + * @return Z_partition + */ + std::unordered_map + getZPartition(); + /** * Access to the current partition function covering * the interaction (i1, j1, i2, j2). diff --git a/tests/PredictionTrackerBasePairProb_test.cpp b/tests/PredictionTrackerBasePairProb_test.cpp index cb32fdc0..1677f119 100644 --- a/tests/PredictionTrackerBasePairProb_test.cpp +++ b/tests/PredictionTrackerBasePairProb_test.cpp @@ -41,7 +41,6 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) predictor.predict(idx1,idx2); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); @@ -76,7 +75,6 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, sHM); predictor.predict(idx1,idx2); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), 1)); REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), 0)); REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), 0)); REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), 1)); @@ -102,24 +100,11 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) predictor.predict(idx1,idx2); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); - - REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 1, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); - - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 1, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 1, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 2, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 0, 0, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); @@ -156,24 +141,11 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, sHM); predictor.predict(idx1,idx2); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) / predictor.getZall())); - - REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 2, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 0, 1, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 2, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, 1, 2, &predictor), 0)); - - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 0, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 1, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), 0)); REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), 0)); REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 1, 1, &predictor), 0)); REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 2, 2, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, 0, 1, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, 1, 2, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 2, 2, &predictor), 0)); REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 0, 0, &predictor), 0)); From 3a4ff69bf2bd416d8a71d3127aae26b93392aea8 Mon Sep 17 00:00:00 2001 From: Frank Date: Sun, 29 Sep 2019 22:12:40 +0200 Subject: [PATCH 038/107] removed unneeded loops in bp prob computation + minor fixes for seed-based computation --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 99 ++++++++++++------- src/IntaRNA/PredictionTrackerBasePairProb.h | 12 +++ tests/PredictionTrackerBasePairProb_test.cpp | 16 ++- 3 files changed, 85 insertions(+), 42 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index d65b7652..9fea909b 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -59,6 +59,9 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) size_t n1 = energy.getAccessibility1().getMaxLength(); size_t n2 = energy.getAccessibility2().getMaxLength(); + // initialize Z_partition + Z_partition = getZPartition(predictor); + // compute missing Z values in case of a seed based prediction if (seedHandler != NULL) { // loop over window lengths @@ -86,14 +89,13 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } // build left side index - auto partitions = getZPartition(predictor); - for (auto it = partitions.begin(); it != partitions.end(); ++it) { + for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { size_t i1 = it->first.i1; size_t i2 = it->first.i2; Interaction::BasePair key(i1, i2); if ( leftIndex.find(key) == leftIndex.end() ) { std::vector basePairs; - for (auto it2 = partitions.begin(); it2 != partitions.end(); ++it2) { + for (auto it2 = Z_partition.begin(); it2 != Z_partition.end(); ++it2) { if (it2->first.i1 == i1 && it2->first.i2 == i2) { Interaction::BasePair entry(it2->first.j1, it2->first.j2); basePairs.push_back(entry); @@ -103,29 +105,38 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } } - // compute basepair probabilities - for (size_t k1 = 0; k1 < s1; k1++) { - for (size_t k2 = 0; k2 < s2; k2++) { - // TODO: check loop length - Z_type bpProb = 0.0; - for (auto it = partitions.begin(); it != partitions.end(); ++it) { - if (k1 == it->first.j1 && k2 == it->first.j2) { - Z_type extendedProb = 0.0; - Interaction::BasePair key(it->first.j1, it->first.j2); - for (auto it2 = leftIndex[key].begin(); it2 != leftIndex[key].end(); ++it2) { - extendedProb += getHybridZ(k1, it2->first, k2, it2->second, predictor) - * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))); - } - bpProb += getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor) - / getHybridZ(it->first.j1, it->first.j1, it->first.j2, it->first.j2, predictor) - * extendedProb; + // check if basepair is part of seed + /*if (seedHandler != NULL) { + auto seeds = getLeftMostSeedsAtK(k1, k2, seedHandler); + if (seeds.size() > 0) { + Interaction::Boundary probKey(k1, k1, k2, k2); + const size_t sl1 = seedHandler->getSeedLength1(seeds[0].first, seeds[0].second); + const size_t sl2 = seedHandler->getSeedLength2(seeds[0].first, seeds[0].second); + const size_t sj1 = seeds[0].first+sl1-1; + const size_t sj2 = seeds[0].second+sl2-1; + structureProbs[probKey] = (getHybridZ(seeds[0].first, sj1, seeds[0].second, sj2, predictor) / predictor->getZall()); + continue; } - } + }*/ + + for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { + Z_type bpProb = 0.0; + Z_type extendedProb = 0.0; + Interaction::BasePair key(it->first.j1, it->first.j2); + for (auto it2 = leftIndex[key].begin(); it2 != leftIndex[key].end(); ++it2) { + extendedProb += getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) + * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))); + } + + if (!Z_equal(getHybridZ(it->first.j1, it->first.j1, it->first.j2, it->first.j2, predictor), 0)) { + bpProb += getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor) + / getHybridZ(it->first.j1, it->first.j1, it->first.j2, it->first.j2, predictor) + * extendedProb; + } - Interaction::Boundary probKey(k1, k1, k2, k2); - structureProbs[probKey] = (1 / predictor->getZall()) * bpProb; - } // k2 - } // k1 + Interaction::Boundary probKey(it->first.j1, it->first.j1, it->first.j2, it->first.j2); + structureProbs[probKey] += (1 / predictor->getZall()) * bpProb; + } // create plist struct vrna_elem_prob_s plist[s1*s2+1]; @@ -134,7 +145,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) Interaction::Boundary interactionBoundary; // search best interaction boundary - for (auto it = partitions.begin(); it != partitions.end(); ++it) { + for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { Z_type Zstruct = it->second * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0))); if (Zstruct > maxZ) { maxZ = Zstruct; @@ -209,15 +220,15 @@ computeMissingZ( const size_t i1, const size_t j1 Z_type partZ = 0.0; - // Check if full seed in subregion if (isFullSeedinRegion(i1, j1, i2, j2, seedHandler)) { + // Full seed in subregion // Case 1 LOG(DEBUG) << "case1"; // compute Z(l-i), Z(j-r) - if (Z_equal(getHybridZ(l1, i1, l2, i2, predictor), 0)) { + if (!Z_equal(getHybridZ(l1, i1, l2, i2, predictor), 0)) { partZ = ( getHybridZ(l1, r1, l2, r2, predictor) / getHybridZ(i1, r1, i2, r2, predictor) @@ -225,7 +236,7 @@ computeMissingZ( const size_t i1, const size_t j1 } updateHybridZ(l1, i1, l2, i2, partZ); - if (Z_equal(getHybridZ(j1, r1, j2, r2, predictor), 0)) { + if (!Z_equal(getHybridZ(j1, r1, j2, r2, predictor), 0)) { partZ = ( getHybridZ(l1, r1, l2, r2, predictor) / getHybridZ(l1, j1, l2, j2, predictor) @@ -354,17 +365,18 @@ getLeftMostSeedsAtK( const size_t k1, const size_t k2 , SeedHandler* seedHandler ) { std::vector< std::pair > seeds; - size_t s1 = energy.size1(); - size_t s2 = energy.size2(); size_t maxSeedLength = seedHandler->getConstraint().getBasePairs(); size_t i1 = (k1 < maxSeedLength) ? 0 : k1 - maxSeedLength; size_t i2 = (k2 < maxSeedLength) ? 0 : k2 - maxSeedLength; - size_t j1 = (k1 + maxSeedLength >= s1) ? s1-1 : k1 + maxSeedLength; - size_t j2 = (k2 + maxSeedLength >= s2) ? s2-1 : k2 + maxSeedLength; size_t si1 = RnaSequence::lastPos, si2 = RnaSequence::lastPos; - while( seedHandler->updateToNextSeed(si1, si2, i1, j1, i2, j2) ) { + while( seedHandler->updateToNextSeed(si1, si2, i1, k1, i2, k2) ) { + // check if k is part of seed + if (k1 - si1 != k2 - si2) { + continue; + } + // check if a loop-overlapping seed already exists bool found = false; for(std::vector< std::pair >::iterator it = seeds.begin(); it != seeds.end(); ++it) { @@ -477,12 +489,33 @@ updateHybridZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2 , const Z_type partZ ) { + LOG(DEBUG) << "update HybridZ: " << partZ; Interaction::Boundary key(i1,j1,i2,j2); Z_partition[key] = partZ; } //////////////////////////////////////////////////////////////////////////// +bool +PredictionTrackerBasePairProb:: +isSeedBp( const size_t i1, const size_t i2 + , SeedHandler* seedHandler ) +{ + size_t si1 = RnaSequence::lastPos, si2 = RnaSequence::lastPos; + size_t l1 = (i1 <= seedHandler->getConstraint().getBasePairs()) ? 0 : i1 - seedHandler->getConstraint().getBasePairs(); + size_t l2 = (i2 <= seedHandler->getConstraint().getBasePairs()) ? 0 : i2 - seedHandler->getConstraint().getBasePairs(); + while( seedHandler->updateToNextSeed(si1, si2, l1, i1, l2, i2) ) { + // found seed overlapping basepair + // check if basepair part of seed + if (i1 - si1 == i2 - si2) { + return true; + } + } + return false; +} + +//////////////////////////////////////////////////////////////////////////// + bool PredictionTrackerBasePairProb:: generateDotPlot( char *seq1, char *seq2, char *fileName diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index 85642039..df3f3709 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -204,6 +204,18 @@ class PredictionTrackerBasePairProb: public PredictionTracker , plist *pl, const char *comment , Interaction::Boundary interactionBoundary ); + /** + * Returns true if given basepair is part of a seed + * @param i1 basepair index + * @param i2 basepair index + * @param seedHandler the seedHandler of the predictor + * + * @return true if basepair part of seed + */ + bool + isSeedBp( const size_t i1, const size_t i2 + , SeedHandler* seedHandler ); + protected: //! energy handler used for predictions diff --git a/tests/PredictionTrackerBasePairProb_test.cpp b/tests/PredictionTrackerBasePairProb_test.cpp index 1677f119..f6ab3cd7 100644 --- a/tests/PredictionTrackerBasePairProb_test.cpp +++ b/tests/PredictionTrackerBasePairProb_test.cpp @@ -55,7 +55,7 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) ReverseAccessibility racc(acc2); InteractionEnergyBasePair energy(acc1, racc); - OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,1,1); OutputHandlerInteractionList out(outC, 1); IndexRange idx1(0,r1.lastPos); @@ -70,9 +70,8 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) , "" , false, false ); - SeedHandlerMfe *sHM = new SeedHandlerMfe(energy, sC); - PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, sHM); + PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerMfe(energy, sC)); predictor.predict(idx1,idx2); REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), 0)); @@ -121,7 +120,7 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) ReverseAccessibility racc(acc2); InteractionEnergyBasePair energy(acc1, racc); - OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,1,1); OutputHandlerInteractionList out(outC, 1); IndexRange idx1(0,r1.lastPos); @@ -136,9 +135,8 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) , "" , false, false ); - SeedHandlerMfe *sHM = new SeedHandlerMfe(energy, sC); - PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, sHM); + PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerMfe(energy, sC)); predictor.predict(idx1,idx2); REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), 0)); @@ -149,9 +147,9 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 2, 2, &predictor), 0)); REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 0, 0, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), 1)); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 2, 2, &predictor), 1)); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), 1)); } SECTION("base pair probs - case 3") { From d91f43b8964e4a8fcf6415d9d7f373063d803be3 Mon Sep 17 00:00:00 2001 From: martin-mann Date: Wed, 2 Oct 2019 15:49:24 +0200 Subject: [PATCH 039/107] minor changes --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 42 ++++++++++++------- src/IntaRNA/PredictionTrackerBasePairProb.h | 15 ++----- src/IntaRNA/PredictorMfeEns.cpp | 4 +- src/IntaRNA/PredictorMfeEns.h | 7 +++- 4 files changed, 38 insertions(+), 30 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 9fea909b..09528817 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -60,10 +60,14 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) size_t n2 = energy.getAccessibility2().getMaxLength(); // initialize Z_partition - Z_partition = getZPartition(predictor); + const PredictorMfeEns::Site2Z_hash & Z_partition = predictor->getZPartition(); + // cleanup additional data + Z_partitionMissing.clear(); // compute missing Z values in case of a seed based prediction if (seedHandler != NULL) { + // TODO replace with something iterating over elements of Z_partition + // TODO generate list of BP inside seeds : AFTERWARDS: handle seed-BP computation // loop over window lengths for (size_t w1 = n1; w1 > 0; w1--) { for (size_t w2 = n2; w2 > 0; w2--) { @@ -89,6 +93,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } // build left side index + // TODO : iterate o for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { size_t i1 = it->first.i1; size_t i2 = it->first.i2; @@ -119,13 +124,20 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } }*/ + // TODO iterate over both for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { + // TODO : refactor to function + iterate over both Z_partition and Z_partitionMissing Z_type bpProb = 0.0; Z_type extendedProb = 0.0; Interaction::BasePair key(it->first.j1, it->first.j2); for (auto it2 = leftIndex[key].begin(); it2 != leftIndex[key].end(); ++it2) { - extendedProb += getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) + // ensure extension is a valid (present in original Z data) + if (Z_partition.find( Interaction::Boundary(it->first.i1, it2->first, it->first.i2, it2->second) != Z_partition.end())) { + extendedProb + += getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) + // ED penalty * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))); + } } if (!Z_equal(getHybridZ(it->first.j1, it->first.j1, it->first.j2, it->first.j2, predictor), 0)) { @@ -439,27 +451,29 @@ getPartialSeedEnergy( const size_t si1, const size_t si2 //////////////////////////////////////////////////////////////////////////// -std::unordered_map -PredictionTrackerBasePairProb:: -getZPartition( PredictorMfeEns *predictor ) { - return predictor->getZPartition(); -} - -//////////////////////////////////////////////////////////////////////////// - Z_type PredictionTrackerBasePairProb:: getHybridZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2 , PredictorMfeEns *predictor) { + if (i1==j1 && i2==j2) { + // TODO replace with constant member... + return energy.getBoltzmannWeight(energy.getE_init()); + } Z_type partZ = predictor->getHybridZ(i1, j1, i2, j2); if (Z_equal(partZ, 0)) { Interaction::Boundary key(i1, j1, i2, j2); - if ( Z_partition.find(key) == Z_partition.end() ) { - partZ = Z_type(0); + // check in original data + if ( predictor->getZPartition().find(key) != predictor->getZPartition().end() ) { + partZ = predictor->getZPartition().find(key)->second; + } else + // check in additional data + if ( Z_partitionMissing.find(key) != Z_partitionMissing.end() ) { + partZ = Z_partitionMissing[key]; } else { - partZ = Z_partition[key]; + // fall back + partZ = Z_type(0); } } return partZ; @@ -491,7 +505,7 @@ updateHybridZ( const size_t i1, const size_t j1 { LOG(DEBUG) << "update HybridZ: " << partZ; Interaction::Boundary key(i1,j1,i2,j2); - Z_partition[key] = partZ; + Z_partitionMissing[key] = partZ; } //////////////////////////////////////////////////////////////////////////// diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index df3f3709..d74cd27c 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -25,6 +25,7 @@ namespace IntaRNA { class PredictionTrackerBasePairProb: public PredictionTracker { + public: /** @@ -132,16 +133,6 @@ class PredictionTrackerBasePairProb: public PredictionTracker , const size_t i1, const size_t j1 , const size_t i2, const size_t j2 , SeedHandler* seedHandler ); - - /** - * Access to Z_partition - * @param predictor the predictor providing the probability information - * - * @return Z_partition - */ - std::unordered_map - getZPartition( PredictorMfeEns *predictor ); - /** * Access to the current partition function covering * the interaction at region (i1, j1, i2, j2). @@ -228,10 +219,10 @@ class PredictionTrackerBasePairProb: public PredictionTracker const Z_type probabilityThreshold; //! map storing structure probabilities - std::unordered_map structureProbs; + PredictorMfeEns::Site2Z_hash structureProbs; //! map storing missing Z partitions for a given interaction - std::unordered_map Z_partition; + PredictorMfeEns::Site2Z_hash Z_partitionMissing; //! left side index struct key_hash diff --git a/src/IntaRNA/PredictorMfeEns.cpp b/src/IntaRNA/PredictorMfeEns.cpp index 58d59064..86112916 100644 --- a/src/IntaRNA/PredictorMfeEns.cpp +++ b/src/IntaRNA/PredictorMfeEns.cpp @@ -36,9 +36,9 @@ initZ() //////////////////////////////////////////////////////////////////////////// -std::unordered_map +const PredictorMfeEns::Site2Z_hash & PredictorMfeEns:: -getZPartition() { +getZPartition() const { return Z_partition; } diff --git a/src/IntaRNA/PredictorMfeEns.h b/src/IntaRNA/PredictorMfeEns.h index 4acac2e6..94a1bc4e 100644 --- a/src/IntaRNA/PredictorMfeEns.h +++ b/src/IntaRNA/PredictorMfeEns.h @@ -20,6 +20,9 @@ namespace IntaRNA { */ class PredictorMfeEns : public PredictorMfe { +public: + + typedef std::unordered_map Site2Z_hash; public: @@ -43,8 +46,8 @@ class PredictorMfeEns : public PredictorMfe { * * @return Z_partition */ - std::unordered_map - getZPartition(); + const Site2Z_hash & + getZPartition() const; /** * Access to the current partition function covering From cf3b883d69058c7ab73876d4be1d7b670a6a9a74 Mon Sep 17 00:00:00 2001 From: martin-mann Date: Wed, 2 Oct 2019 15:53:07 +0200 Subject: [PATCH 040/107] simplify --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 09528817..19ef3991 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -141,9 +141,8 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } if (!Z_equal(getHybridZ(it->first.j1, it->first.j1, it->first.j2, it->first.j2, predictor), 0)) { - bpProb += getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor) - / getHybridZ(it->first.j1, it->first.j1, it->first.j2, it->first.j2, predictor) - * extendedProb; + bpProb += it->second * extendedProb + / getHybridZ(it->first.j1, it->first.j1, it->first.j2, it->first.j2, predictor); } Interaction::Boundary probKey(it->first.j1, it->first.j1, it->first.j2, it->first.j2); From 1b2d4df5c0083c0f2265a9b1eebb5b2026ea1760 Mon Sep 17 00:00:00 2001 From: martin-mann Date: Wed, 2 Oct 2019 15:59:58 +0200 Subject: [PATCH 041/107] cleanup + todos --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 10 +++++++--- tests/PredictionTrackerBasePairProb_test.cpp | 17 ++++++++++------- 2 files changed, 17 insertions(+), 10 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 19ef3991..a10e3210 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -64,10 +64,11 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // cleanup additional data Z_partitionMissing.clear(); + // TODO fuse with leftIndex generation + // TODO fuse with best interaction identification // compute missing Z values in case of a seed based prediction if (seedHandler != NULL) { // TODO replace with something iterating over elements of Z_partition - // TODO generate list of BP inside seeds : AFTERWARDS: handle seed-BP computation // loop over window lengths for (size_t w1 = n1; w1 > 0; w1--) { for (size_t w2 = n2; w2 > 0; w2--) { @@ -92,6 +93,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } // w2 } + // build left side index // TODO : iterate o for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { @@ -110,6 +112,8 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } } + // TODO iterate all seeds : handle seed-BP computation if needed (update leftindex) + // check if basepair is part of seed /*if (seedHandler != NULL) { auto seeds = getLeftMostSeedsAtK(k1, k2, seedHandler); @@ -150,7 +154,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } // create plist - struct vrna_elem_prob_s plist[s1*s2+1]; + struct vrna_elem_prob_s plist[structureProbs.size()+1]; size_t i = 0; Z_type maxZ = 0.0; Interaction::Boundary interactionBoundary; @@ -181,7 +185,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) std::reverse(reverseRna2.begin(), reverseRna2.end()); char *name = strdup(fileName.c_str()); std::string comment = - "Intermolecular Base-pair probabilities generated by " + "Intermolecular base-pair probabilities generated by " INTARNA_PACKAGE_STRING " using Vienna RNA package " VRNA_VERSION; diff --git a/tests/PredictionTrackerBasePairProb_test.cpp b/tests/PredictionTrackerBasePairProb_test.cpp index f6ab3cd7..be892edf 100644 --- a/tests/PredictionTrackerBasePairProb_test.cpp +++ b/tests/PredictionTrackerBasePairProb_test.cpp @@ -41,10 +41,13 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) predictor.predict(idx1,idx2); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); + const Z_type wBP = energy.getBoltzmannWeight(Ekcal_2_E(energy.getE_basePair())); + const Z_type wBP2 = energy.getBoltzmannWeight(Ekcal_2_E(2*energy.getE_basePair())); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), wBP / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), wBP / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (wBP + wBP2) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (wBP + wBP2) / predictor.getZall())); } SECTION("base pair probs - case 1 seed") { @@ -55,7 +58,7 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) ReverseAccessibility racc(acc2); InteractionEnergyBasePair energy(acc1, racc); - OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,1,1); + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,true,false); OutputHandlerInteractionList out(outC, 1); IndexRange idx1(0,r1.lastPos); @@ -65,8 +68,8 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) SeedConstraint sC(2,0,0,0,0 , AccessibilityDisabled::ED_UPPER_BOUND , 0 - , IndexRangeList("") - , IndexRangeList("") + , idx1 + , idx2 , "" , false, false ); From 8e9d25ef107f3ae949021d4b7c6218259c48019a Mon Sep 17 00:00:00 2001 From: martin-mann Date: Wed, 2 Oct 2019 16:14:00 +0200 Subject: [PATCH 042/107] comments --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 21 ++++++++++--------- src/IntaRNA/PredictionTrackerBasePairProb.h | 1 + 2 files changed, 12 insertions(+), 10 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index a10e3210..66ee0c9b 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -94,7 +94,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } - // build left side index + // build left side index of all true // TODO : iterate o for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { size_t i1 = it->first.i1; @@ -103,7 +103,9 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) if ( leftIndex.find(key) == leftIndex.end() ) { std::vector basePairs; for (auto it2 = Z_partition.begin(); it2 != Z_partition.end(); ++it2) { - if (it2->first.i1 == i1 && it2->first.i2 == i2) { + if (it2->first.i1 == i1 && it2->first.i2 == i2 + && it2->first.j1 != i1 && it2->first.j2 != i2) + { Interaction::BasePair entry(it2->first.j1, it2->first.j2); basePairs.push_back(entry); } @@ -130,8 +132,9 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // TODO iterate over both for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { + // full Z of this site only + Z_type bpProb = it->second * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0)));; // TODO : refactor to function + iterate over both Z_partition and Z_partitionMissing - Z_type bpProb = 0.0; Z_type extendedProb = 0.0; Interaction::BasePair key(it->first.j1, it->first.j2); for (auto it2 = leftIndex[key].begin(); it2 != leftIndex[key].end(); ++it2) { @@ -144,11 +147,13 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } } - if (!Z_equal(getHybridZ(it->first.j1, it->first.j1, it->first.j2, it->first.j2, predictor), 0)) { - bpProb += it->second * extendedProb - / getHybridZ(it->first.j1, it->first.j1, it->first.j2, it->first.j2, predictor); + if (!Z_equal(extendedProb, 0)) { + // all right extensions + bpProb += it->second * extendedProb / energy.getBoltzmannWeight(energy.getE_init()); } + // final partition function + // todo reuse "key" as key Interaction::Boundary probKey(it->first.j1, it->first.j1, it->first.j2, it->first.j2); structureProbs[probKey] += (1 / predictor->getZall()) * bpProb; } @@ -460,10 +465,6 @@ getHybridZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2 , PredictorMfeEns *predictor) { - if (i1==j1 && i2==j2) { - // TODO replace with constant member... - return energy.getBoltzmannWeight(energy.getE_init()); - } Z_type partZ = predictor->getHybridZ(i1, j1, i2, j2); if (Z_equal(partZ, 0)) { Interaction::Boundary key(i1, j1, i2, j2); diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index d74cd27c..cae5a019 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -219,6 +219,7 @@ class PredictionTrackerBasePairProb: public PredictionTracker const Z_type probabilityThreshold; //! map storing structure probabilities + // TODO replace with 2D-hash PredictorMfeEns::Site2Z_hash structureProbs; //! map storing missing Z partitions for a given interaction From cf94b87f4577eb20cc1f17c962b244d2fe81e061 Mon Sep 17 00:00:00 2001 From: martin-mann Date: Wed, 2 Oct 2019 16:22:01 +0200 Subject: [PATCH 043/107] comments --- src/IntaRNA/PredictionTrackerBasePairProb.h | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index cae5a019..becfffd2 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -236,7 +236,9 @@ class PredictionTrackerBasePairProb: public PredictionTracker return key; } }; + // TODO typedef und ggf. std::list verwenden std::unordered_map, key_hash> leftIndex; + // TODO rightIndex hash //! postscript template for dotplots const char* dotplotTemplate = From 46ac350a50373dedd0152e3ca814c758dcc013d8 Mon Sep 17 00:00:00 2001 From: martin-mann Date: Wed, 2 Oct 2019 16:23:12 +0200 Subject: [PATCH 044/107] comments --- src/IntaRNA/PredictionTrackerBasePairProb.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index becfffd2..eb74fbf4 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -226,6 +226,7 @@ class PredictionTrackerBasePairProb: public PredictionTracker PredictorMfeEns::Site2Z_hash Z_partitionMissing; //! left side index + // todo: shift into Interaction::BasePair struct key_hash { size_t operator()(const Interaction::BasePair &i ) const From 800791eabc3f1d8f05eda2e294af3268a5715903 Mon Sep 17 00:00:00 2001 From: Frank Date: Wed, 2 Oct 2019 20:49:54 +0200 Subject: [PATCH 045/107] some refactoring --- src/IntaRNA/Interaction.h | 12 +++ src/IntaRNA/PredictionTrackerBasePairProb.cpp | 36 +++------ src/IntaRNA/PredictionTrackerBasePairProb.h | 39 ++++------ tests/PredictionTrackerBasePairProb_test.cpp | 75 +++++++++++-------- 4 files changed, 81 insertions(+), 81 deletions(-) diff --git a/src/IntaRNA/Interaction.h b/src/IntaRNA/Interaction.h index ec6e2ced..a64e53dd 100644 --- a/src/IntaRNA/Interaction.h +++ b/src/IntaRNA/Interaction.h @@ -30,6 +30,18 @@ class Interaction { //! type of a base pair index encoding typedef std::pair BasePair; + //! basepair hash value computation + struct BasePairHash + { + size_t operator()(const BasePair &i ) const + { + size_t key = 0; + boost::hash_combine(key, i.first); + boost::hash_combine(key, i.second); + return key; + } + }; + //! type of a vector encoding base pair indices that are interacting typedef std::vector PairingVec; diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 66ee0c9b..a6369d0b 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -95,13 +95,13 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // build left side index of all true - // TODO : iterate o + // TODO : iterate over both for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { size_t i1 = it->first.i1; size_t i2 = it->first.i2; Interaction::BasePair key(i1, i2); if ( leftIndex.find(key) == leftIndex.end() ) { - std::vector basePairs; + std::list basePairs; for (auto it2 = Z_partition.begin(); it2 != Z_partition.end(); ++it2) { if (it2->first.i1 == i1 && it2->first.i2 == i2 && it2->first.j1 != i1 && it2->first.j2 != i2) @@ -116,19 +116,6 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // TODO iterate all seeds : handle seed-BP computation if needed (update leftindex) - // check if basepair is part of seed - /*if (seedHandler != NULL) { - auto seeds = getLeftMostSeedsAtK(k1, k2, seedHandler); - if (seeds.size() > 0) { - Interaction::Boundary probKey(k1, k1, k2, k2); - const size_t sl1 = seedHandler->getSeedLength1(seeds[0].first, seeds[0].second); - const size_t sl2 = seedHandler->getSeedLength2(seeds[0].first, seeds[0].second); - const size_t sj1 = seeds[0].first+sl1-1; - const size_t sj2 = seeds[0].second+sl2-1; - structureProbs[probKey] = (getHybridZ(seeds[0].first, sj1, seeds[0].second, sj2, predictor) / predictor->getZall()); - continue; - } - }*/ // TODO iterate over both for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { @@ -139,7 +126,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) Interaction::BasePair key(it->first.j1, it->first.j2); for (auto it2 = leftIndex[key].begin(); it2 != leftIndex[key].end(); ++it2) { // ensure extension is a valid (present in original Z data) - if (Z_partition.find( Interaction::Boundary(it->first.i1, it2->first, it->first.i2, it2->second) != Z_partition.end())) { + if (Z_partition.find( Interaction::Boundary(it->first.i1, it2->first, it->first.i2, it2->second)) != Z_partition.end()) { extendedProb += getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) // ED penalty @@ -153,9 +140,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } // final partition function - // todo reuse "key" as key - Interaction::Boundary probKey(it->first.j1, it->first.j1, it->first.j2, it->first.j2); - structureProbs[probKey] += (1 / predictor->getZall()) * bpProb; + structureProbs[key] += (1 / predictor->getZall()) * bpProb; } // create plist @@ -175,10 +160,10 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // build plist for (auto it = structureProbs.begin(); it != structureProbs.end(); ++it) { - LOG(DEBUG) << "Z - prob: " << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << " - " << getHybridZ(it->first.i1, it->first.j1, it->first.i2, it->first.j2, predictor) << " = " << it->second; - if (it->first.i1 == it->first.j1 && it->first.i2 == it->first.j2 && it->second > probabilityThreshold) { - plist[i].i = it->first.i1 + 1; - plist[i].j = it->first.i2 + 1; + LOG(DEBUG) << "Z - prob: " << it->first.first << ":" << it->first.second << ":" << it->first.first << ":" << it->first.second << " - " << getHybridZ(it->first.first, it->first.second, it->first.first, it->first.second, predictor) << " = " << it->second; + if (it->second > probabilityThreshold) { + plist[i].i = it->first.first + 1; + plist[i].j = it->first.second + 1; plist[i].p = it->second; plist[i].type = 0; // base-pair prob i++; @@ -487,11 +472,10 @@ getHybridZ( const size_t i1, const size_t j1 Z_type PredictionTrackerBasePairProb:: -getBasePairProb( const size_t i1, const size_t j1 - , const size_t i2, const size_t j2 +getBasePairProb( const size_t i1, const size_t i2 , PredictorMfeEns *predictor) { - Interaction::Boundary key(i1, j1, i2, j2); + Interaction::BasePair key(i1, i2); if ( structureProbs.find(key) == structureProbs.end() ) { return Z_type(0); } else { diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index eb74fbf4..c7fc12f0 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -25,6 +25,11 @@ namespace IntaRNA { class PredictionTrackerBasePairProb: public PredictionTracker { +public: + + typedef std::unordered_map BasePair2Prob_hash; + + typedef std::unordered_map, Interaction::BasePairHash> BasePairIndex; public: @@ -151,18 +156,15 @@ class PredictionTrackerBasePairProb: public PredictionTracker /** * Access to the base pair probability - * at region (i1, j1, i2, j2). - * @param i1 region index - * @param j1 region index - * @param i2 region index - * @param j2 region index + * of basepair (i1, i2) + * @param i1 index in first sequence + * @param i2 index in second sequence * @param predictor the predictor providing the probability information * - * @return the base pair probability at given region + * @return the base pair probability of given basepair */ Z_type - getBasePairProb( const size_t i1, const size_t j1 - , const size_t i2, const size_t j2 + getBasePairProb( const size_t i1, const size_t i2 , PredictorMfeEns *predictor); /** @@ -219,27 +221,16 @@ class PredictionTrackerBasePairProb: public PredictionTracker const Z_type probabilityThreshold; //! map storing structure probabilities - // TODO replace with 2D-hash - PredictorMfeEns::Site2Z_hash structureProbs; + BasePair2Prob_hash structureProbs; //! map storing missing Z partitions for a given interaction PredictorMfeEns::Site2Z_hash Z_partitionMissing; //! left side index - // todo: shift into Interaction::BasePair - struct key_hash - { - size_t operator()(const Interaction::BasePair &i ) const - { - size_t key = 0; - boost::hash_combine(key, i.first); - boost::hash_combine(key, i.second); - return key; - } - }; - // TODO typedef und ggf. std::list verwenden - std::unordered_map, key_hash> leftIndex; - // TODO rightIndex hash + BasePairIndex leftIndex; + + //! right side index + BasePairIndex rightIndex; //! postscript template for dotplots const char* dotplotTemplate = diff --git a/tests/PredictionTrackerBasePairProb_test.cpp b/tests/PredictionTrackerBasePairProb_test.cpp index be892edf..c88a523b 100644 --- a/tests/PredictionTrackerBasePairProb_test.cpp +++ b/tests/PredictionTrackerBasePairProb_test.cpp @@ -17,6 +17,16 @@ using namespace IntaRNA; +//! Helper function to generate Boltzmann weights for different numbers of base pairs +inline std::vector getBPWeights(const InteractionEnergyBasePair & energy, const size_t maxBasepairs) +{ + std::vector bpWeights; + for (size_t i = 0; i <= maxBasepairs; i++) { + bpWeights.push_back(energy.getBoltzmannWeight(i * energy.getE_basePair())); + } + return bpWeights; +} + TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) { // setup easylogging++ stuff if not already done @@ -41,13 +51,12 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) predictor.predict(idx1,idx2); - const Z_type wBP = energy.getBoltzmannWeight(Ekcal_2_E(energy.getE_basePair())); - const Z_type wBP2 = energy.getBoltzmannWeight(Ekcal_2_E(2*energy.getE_basePair())); + std::vector wBP = getBPWeights(energy, 2); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), wBP / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), wBP / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (wBP + wBP2) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (wBP + wBP2) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, &predictor), wBP[1] / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 0, &predictor), wBP[1] / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, &predictor), (wBP[1] + wBP[2]) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), (wBP[1] + wBP[2]) / predictor.getZall())); } SECTION("base pair probs - case 1 seed") { @@ -68,8 +77,8 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) SeedConstraint sC(2,0,0,0,0 , AccessibilityDisabled::ED_UPPER_BOUND , 0 - , idx1 - , idx2 + , IndexRangeList("") + , IndexRangeList("") , "" , false, false ); @@ -77,10 +86,10 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerMfe(energy, sC)); predictor.predict(idx1,idx2); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), 1)); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), 1)); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 0, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, &predictor), 1)); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), 1)); } SECTION("base pair probs - case 2 noseed") { @@ -102,17 +111,19 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) predictor.predict(idx1,idx2); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0))) / predictor.getZall())); + std::vector wBP = getBPWeights(energy, 3); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, &predictor), (wBP[1] + 2 * wBP[2]) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 0, &predictor), (wBP[1] + 2 * wBP[2]) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 1, &predictor), (wBP[1] + 2 * wBP[2]) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, &predictor), (wBP[1] + 2 * wBP[2]) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 2, 2, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 0, 0, &predictor), energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, &predictor), wBP[1] / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 0, &predictor), wBP[1] / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 4 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 2, 2, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 4 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 2 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-3.0))) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, &predictor), (wBP[1] + 4 * wBP[2] + wBP[3]) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, &predictor), (wBP[1] + 4 * wBP[2] + wBP[3]) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), (wBP[1] + 2 * wBP[2] + wBP[3]) / predictor.getZall())); } SECTION("base pair probs - case 2 seed") { @@ -142,17 +153,17 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerMfe(energy, sC)); predictor.predict(idx1,idx2); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 1, 1, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 0, 0, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 1, 1, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 2, 2, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 0, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 1, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 2, 2, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 0, 0, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, &predictor), 0)); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 0, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, 0, 0, &predictor), 1)); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, 2, 2, &predictor), 1)); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), 1)); + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, &predictor), 1)); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, &predictor), 1)); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), 1)); } SECTION("base pair probs - case 3") { @@ -174,7 +185,9 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) predictor.predict(idx1,idx2); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, 1, 1, &predictor), (energy.getBoltzmannWeight(Ekcal_2_E(-1.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-2.0)) + 5 * energy.getBoltzmannWeight(Ekcal_2_E(-3.0)) + energy.getBoltzmannWeight(Ekcal_2_E(-4.0))) / predictor.getZall())); + std::vector wBP = getBPWeights(energy, 4); + + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), (wBP[1] + 5 * wBP[2] + 5 * wBP[3] + wBP[4]) / predictor.getZall())); } } From 01f08315125ada3f59e974043cd407f673e0775c Mon Sep 17 00:00:00 2001 From: Frank Date: Fri, 4 Oct 2019 16:15:11 +0200 Subject: [PATCH 046/107] temporary fix for most seed-based probabilities --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 237 ++++++++++++------ src/IntaRNA/PredictionTrackerBasePairProb.h | 16 ++ 2 files changed, 172 insertions(+), 81 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index a6369d0b..151b1373 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -59,106 +59,123 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) size_t n1 = energy.getAccessibility1().getMaxLength(); size_t n2 = energy.getAccessibility2().getMaxLength(); + Z_type maxZ = 0.0; + Interaction::Boundary interactionBoundary; + // initialize Z_partition const PredictorMfeEns::Site2Z_hash & Z_partition = predictor->getZPartition(); // cleanup additional data Z_partitionMissing.clear(); - // TODO fuse with leftIndex generation - // TODO fuse with best interaction identification - // compute missing Z values in case of a seed based prediction - if (seedHandler != NULL) { - // TODO replace with something iterating over elements of Z_partition - // loop over window lengths - for (size_t w1 = n1; w1 > 0; w1--) { - for (size_t w2 = n2; w2 > 0; w2--) { - // skip initial probabilities - if (w1 == n1 && w2 == n2) continue; - // shift window over sequence length - for (size_t i1 = 0; i1 < s1-w1+1; i1++) { - for (size_t i2 = 0; i2 < s2-w2+1; i2++) { - size_t j1 = i1 + w1 - 1; - size_t j2 = i2 + w2 - 1; - - // if seed-based prediction, compute missing Z values - if (Z_equal(getHybridZ(i1, j1, i2, j2, predictor), 0)) { - LOG(DEBUG) << "missing Z at " << i1 << ":" << j1 << ":" << i2 << ":" << j2; - computeMissingZ(i1, j1, i2, j2, predictor, seedHandler); - } else { - LOG(DEBUG) << "found Z at " << i1 << ":" << j1 << ":" << i2 << ":" << j2 << " with Z = " << getHybridZ(i1, j1, i2, j2, predictor); - } - } // i1 - } // i2 - } // w1 - } // w2 + for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { + // identify best interaction boundary + Z_type Zstruct = it->second * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0))); + if (Zstruct > maxZ) { + maxZ = Zstruct; + interactionBoundary = it->first; + } + + // create left and right index + //if (it->first.i1 != it->first.j1 && it->first.i2 != it->first.j2) { + Interaction::BasePair key(it->first.i1, it->first.i2); + Interaction::BasePair entry(it->first.j1, it->first.j2); + leftIndex[key].push_back(entry); + + if (seedHandler != NULL) { + // create right index + Interaction::BasePair key(it->first.j1, it->first.j2); + Interaction::BasePair entry(it->first.i1, it->first.i2); + rightIndex[key].push_back(entry); + } + //} + + } // it (Z_partition) + + // print indexes + + for (auto it = rightIndex.begin(); it != rightIndex.end(); ++it) { + LOG(DEBUG) << "right: (" << it->first.first << ":" << it->first.second << ") " << it->second.size(); } + // ============ - // build left side index of all true - // TODO : iterate over both - for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { - size_t i1 = it->first.i1; - size_t i2 = it->first.i2; - Interaction::BasePair key(i1, i2); - if ( leftIndex.find(key) == leftIndex.end() ) { - std::list basePairs; - for (auto it2 = Z_partition.begin(); it2 != Z_partition.end(); ++it2) { - if (it2->first.i1 == i1 && it2->first.i2 == i2 - && it2->first.j1 != i1 && it2->first.j2 != i2) - { - Interaction::BasePair entry(it2->first.j1, it2->first.j2); - basePairs.push_back(entry); + if (seedHandler != NULL) { + // iterate seeds + size_t si1 = RnaSequence::lastPos, si2 = RnaSequence::lastPos; + while( seedHandler->updateToNextSeed(si1, si2 + , 0, s1-seedHandler->getConstraint().getBasePairs() + , 0, s2-seedHandler->getConstraint().getBasePairs() ) ) + { + // compute missing Z values for seed basepairs + // and update left index + size_t sl = seedHandler->getConstraint().getBasePairs(); + Interaction::BasePair seedKey(si1+sl-1, si2+sl-1); + for (size_t i = 0; i < sl; i++ ) { + + // right extensions + for (auto it = leftIndex[seedKey].begin(); it != leftIndex[seedKey].end(); ++it) { + if (si1+i < it->first && si2+i < it->second && Z_equal(getHybridZ(si1+i, it->first, si2+i, it->second, predictor), 0)) { + computeMissingZ(si1+i, it->first, si2+i, it->second, si1, it->first, si2, it->second, predictor, seedHandler); + Interaction::BasePair key(si1+i, si2+i); + Interaction::BasePair entry(it->first, it->second); + leftIndex[key].push_back(entry); + } } - } - leftIndex[key] = basePairs; - } - } - // TODO iterate all seeds : handle seed-BP computation if needed (update leftindex) + // left extensions + for (auto it = rightIndex[seedKey].begin(); it != rightIndex[seedKey].end(); ++it) { + if (si1+i > it->first && si2+i > it->second && Z_equal(getHybridZ(it->first, si1+i, it->second, si2+i, predictor), 0)) { + computeMissingZ(it->first, si1+i, it->second, si2+i, it->first, si1+sl-1, it->second, si2+sl-1, predictor, seedHandler); + Interaction::BasePair key(it->first, it->second); + Interaction::BasePair entry(si1+i, si2+i); + leftIndex[key].push_back(entry); + } + } + // inside seed + for (size_t j = i; j < seedHandler->getConstraint().getBasePairs(); j++ ) { + if (Z_equal(getHybridZ(si1+i, si1+j, si2+i, si2+j, predictor), 0)) { + computeMissingZ(si1+i, si1+j, si2+i, si2+j, si1, si1+sl-1, si2, si2+sl-1, predictor, seedHandler); + if (j != i) { + Interaction::BasePair key(si1+i, si2+i); + Interaction::BasePair entry(si1+j, si2+j); + leftIndex[key].push_back(entry); + } + } + } - // TODO iterate over both - for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { - // full Z of this site only - Z_type bpProb = it->second * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0)));; - // TODO : refactor to function + iterate over both Z_partition and Z_partitionMissing - Z_type extendedProb = 0.0; - Interaction::BasePair key(it->first.j1, it->first.j2); - for (auto it2 = leftIndex[key].begin(); it2 != leftIndex[key].end(); ++it2) { - // ensure extension is a valid (present in original Z data) - if (Z_partition.find( Interaction::Boundary(it->first.i1, it2->first, it->first.i2, it2->second)) != Z_partition.end()) { - extendedProb - += getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) - // ED penalty - * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))); } } - if (!Z_equal(extendedProb, 0)) { - // all right extensions - bpProb += it->second * extendedProb / energy.getBoltzmannWeight(energy.getE_init()); - } + } - // final partition function - structureProbs[key] += (1 / predictor->getZall()) * bpProb; + for (auto it = leftIndex.begin(); it != leftIndex.end(); ++it) { + for (auto it2 = it->second.begin(); it2 != it->second.end(); ++it2) { + LOG(DEBUG) << "left: (" << it->first.first << ":" << it->first.second << ") " << it2->first << ":" << it2->second; + } } - // create plist - struct vrna_elem_prob_s plist[structureProbs.size()+1]; - size_t i = 0; - Z_type maxZ = 0.0; - Interaction::Boundary interactionBoundary; + // print partitions - // search best interaction boundary - for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { - Z_type Zstruct = it->second * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0))); - if (Zstruct > maxZ) { - maxZ = Zstruct; - interactionBoundary = it->first; - } + for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { + LOG(DEBUG) << "Z: (" << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << ") " << it->second; } + for (auto it = Z_partitionMissing.begin(); it != Z_partitionMissing.end(); ++it) { + LOG(DEBUG) << "Zmissing: (" << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << ") " << it->second; + } + + // ============ + + // Compute basepair probabilities + LOG(DEBUG) << "----------------------------------------------"; + computeBasePairProbs(predictor, Z_partition, Z_partition.begin(), Z_partition.end(), false); + LOG(DEBUG) << "----------------------------------------------"; + computeBasePairProbs(predictor, Z_partition, Z_partitionMissing.begin(), Z_partitionMissing.end(), true); + LOG(DEBUG) << "----------------------------------------------"; // build plist + struct vrna_elem_prob_s plist[structureProbs.size()+1]; + size_t i = 0; for (auto it = structureProbs.begin(); it != structureProbs.end(); ++it) { LOG(DEBUG) << "Z - prob: " << it->first.first << ":" << it->first.second << ":" << it->first.first << ":" << it->first.second << " - " << getHybridZ(it->first.first, it->first.second, it->first.first, it->first.second, predictor) << " = " << it->second; if (it->second > probabilityThreshold) { @@ -186,13 +203,69 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) //////////////////////////////////////////////////////////////////////////// +void +PredictionTrackerBasePairProb:: +computeBasePairProbs( PredictorMfeEns *predictor + , const PredictorMfeEns::Site2Z_hash & Z_partition + , const PredictorMfeEns::Site2Z_hash::const_iterator first + , const PredictorMfeEns::Site2Z_hash::const_iterator last + , const bool missingZ ) +{ + for (auto it = first; it != last; ++it) { + // full Z of this site only + Z_type bpProb = it->second; + Z_type extendedProb = 0.0; + Interaction::BasePair key(it->first.j1, it->first.j2); + LOG(DEBUG) << " - key: " << it->first.j1 << ":" << it->first.j2; + for (auto it2 = leftIndex[key].begin(); it2 != leftIndex[key].end(); ++it2) { + // ensure extension is valid (present in original Z data) + if (Z_partition.find( Interaction::Boundary(it->first.i1, it2->first, it->first.i2, it2->second)) != Z_partition.end()) { + extendedProb + += getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) + // ED penalty + * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))); + } + } + + LOG(DEBUG) << "normal: " << bpProb; + LOG(DEBUG) << "extended: " << extendedProb; + + if (!Z_equal(extendedProb, 0)) { + // all right extensions + if (Z_equal(bpProb, 0)) { + bpProb = extendedProb; + } else { + bpProb *= extendedProb / energy.getBoltzmannWeight(energy.getE_init()); + } + } else if (missingZ == true) { + continue; + } + + LOG(DEBUG) << "prob: " << bpProb; + + // final partition function + structureProbs[key] += (1 / predictor->getZall()) * bpProb; + } +} + +//////////////////////////////////////////////////////////////////////////// + void PredictionTrackerBasePairProb:: computeMissingZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2 + , const size_t l1, const size_t r1 + , const size_t l2, const size_t r2 , PredictorMfeEns *predictor , SeedHandler* seedHandler ) { + LOG(DEBUG) << "compute missing: " << i1 << ":" << j1 << ":" << i2 << ":" << j2; + + if (i1 == j1 && i2 == j2) { + updateHybridZ(i1, j1, i2, j2, 0); + return; + } + // ignore if invalid interation if ((i1 == j1 && i2 < j2) || (i2 == j2 && i1 < j1)) { LOG(DEBUG) << "ignoring invalid interaction"; @@ -200,7 +273,7 @@ computeMissingZ( const size_t i1, const size_t j1 } // search for known partition - bool foundOuter = false; + /*bool foundOuter = false; size_t l1, r1, l2, r2; for (l1 = i1+1; !foundOuter && l1-- > 0;) { for (l2 = i2+1; !foundOuter && l2-- > 0;) { @@ -219,7 +292,7 @@ computeMissingZ( const size_t i1, const size_t j1 if (!foundOuter) { //throw std::runtime_error("Could not compute missing Z: no outer region found"); return; - } + }*/ LOG(DEBUG) << l1 << ":" << r1 << ":" << l2 << ":" << r2; @@ -426,7 +499,7 @@ getPartialSeedEnergy( const size_t si1, const size_t si2 size_t s2 = energy.getIndex2(interaction.basePairs[i]); if (s1 < i1 || s2 < i2) continue; - if (s1 > j1 && s2 < j2) break; + if (s1 > j1 && s2 > j2) break; LOG(DEBUG) << "seed: " << i1old << ":" << s1 << ":" << i2old << ":" << s2; @@ -439,6 +512,8 @@ getPartialSeedEnergy( const size_t si1, const size_t si2 } } + LOG(DEBUG) << "partE: " << energy.getBoltzmannWeight(partE); + return partE; } diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index c7fc12f0..7340b031 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -92,6 +92,8 @@ class PredictionTrackerBasePairProb: public PredictionTracker void computeMissingZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2 + , const size_t l1, const size_t r1 + , const size_t l2, const size_t r2 , PredictorMfeEns *predictor , SeedHandler* seedHandler ); @@ -209,6 +211,20 @@ class PredictionTrackerBasePairProb: public PredictionTracker isSeedBp( const size_t i1, const size_t i2 , SeedHandler* seedHandler ); + /** + * Compute basepair probabilities and store in structureProbs + * @param predictor the predictor providing the probability information + * @param Z_partition the initial partition function provided by a predictor + * @param iterator start of partition function + * @param iterator end of partition function + */ + void + computeBasePairProbs( PredictorMfeEns *predictor + , const PredictorMfeEns::Site2Z_hash & Z_partition + , const PredictorMfeEns::Site2Z_hash::const_iterator first + , const PredictorMfeEns::Site2Z_hash::const_iterator last + , const bool missingZ ); + protected: //! energy handler used for predictions From e9a94573f70f65ef718701afc95acff831460e3c Mon Sep 17 00:00:00 2001 From: Frank Date: Sat, 5 Oct 2019 00:33:19 +0200 Subject: [PATCH 047/107] working seed-based tracker (needs some more testing) --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 55 +++++++++---------- src/IntaRNA/PredictionTrackerBasePairProb.h | 3 +- 2 files changed, 27 insertions(+), 31 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 151b1373..bb53119e 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -76,7 +76,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } // create left and right index - //if (it->first.i1 != it->first.j1 && it->first.i2 != it->first.j2) { + if (it->first.i1 != it->first.j1 && it->first.i2 != it->first.j2) { Interaction::BasePair key(it->first.i1, it->first.i2); Interaction::BasePair entry(it->first.j1, it->first.j2); leftIndex[key].push_back(entry); @@ -87,7 +87,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) Interaction::BasePair entry(it->first.i1, it->first.i2); rightIndex[key].push_back(entry); } - //} + } } // it (Z_partition) @@ -168,9 +168,9 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // Compute basepair probabilities LOG(DEBUG) << "----------------------------------------------"; - computeBasePairProbs(predictor, Z_partition, Z_partition.begin(), Z_partition.end(), false); + computeBasePairProbs(predictor, Z_partition, Z_partition.begin(), Z_partition.end()); LOG(DEBUG) << "----------------------------------------------"; - computeBasePairProbs(predictor, Z_partition, Z_partitionMissing.begin(), Z_partitionMissing.end(), true); + computeBasePairProbs(predictor, Z_partition, Z_partitionMissing.begin(), Z_partitionMissing.end()); LOG(DEBUG) << "----------------------------------------------"; // build plist @@ -208,43 +208,40 @@ PredictionTrackerBasePairProb:: computeBasePairProbs( PredictorMfeEns *predictor , const PredictorMfeEns::Site2Z_hash & Z_partition , const PredictorMfeEns::Site2Z_hash::const_iterator first - , const PredictorMfeEns::Site2Z_hash::const_iterator last - , const bool missingZ ) + , const PredictorMfeEns::Site2Z_hash::const_iterator last ) { for (auto it = first; it != last; ++it) { // full Z of this site only - Z_type bpProb = it->second; - Z_type extendedProb = 0.0; + Z_type bpProb = it->second * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0))); Interaction::BasePair key(it->first.j1, it->first.j2); LOG(DEBUG) << " - key: " << it->first.j1 << ":" << it->first.j2; + + // no extension + if (Z_partition.find( Interaction::Boundary(it->first.i1, it->first.j1, it->first.i2, it->first.j2)) != Z_partition.end()) { + LOG(DEBUG) << "add " << bpProb; + structureProbs[key] += (1 / predictor->getZall()) * bpProb; + } + + // extensions for (auto it2 = leftIndex[key].begin(); it2 != leftIndex[key].end(); ++it2) { // ensure extension is valid (present in original Z data) if (Z_partition.find( Interaction::Boundary(it->first.i1, it2->first, it->first.i2, it2->second)) != Z_partition.end()) { - extendedProb - += getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) - // ED penalty - * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))); - } - } - - LOG(DEBUG) << "normal: " << bpProb; - LOG(DEBUG) << "extended: " << extendedProb; + if (Z_equal(it->second, 0)) { + bpProb = getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) + // ED penalty + * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))); + } else { + bpProb = it->second * getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) + // ED penalty + * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))) + / energy.getBoltzmannWeight(energy.getE_init()); + } - if (!Z_equal(extendedProb, 0)) { - // all right extensions - if (Z_equal(bpProb, 0)) { - bpProb = extendedProb; - } else { - bpProb *= extendedProb / energy.getBoltzmannWeight(energy.getE_init()); + structureProbs[key] += (1 / predictor->getZall()) * bpProb; + LOG(DEBUG) << "add " << bpProb; } - } else if (missingZ == true) { - continue; } - LOG(DEBUG) << "prob: " << bpProb; - - // final partition function - structureProbs[key] += (1 / predictor->getZall()) * bpProb; } } diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index 7340b031..91e87d08 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -222,8 +222,7 @@ class PredictionTrackerBasePairProb: public PredictionTracker computeBasePairProbs( PredictorMfeEns *predictor , const PredictorMfeEns::Site2Z_hash & Z_partition , const PredictorMfeEns::Site2Z_hash::const_iterator first - , const PredictorMfeEns::Site2Z_hash::const_iterator last - , const bool missingZ ); + , const PredictorMfeEns::Site2Z_hash::const_iterator last ); protected: From 64dd29fd81c65c318a440d5a23a4c0b9561eb3ea Mon Sep 17 00:00:00 2001 From: Frank Date: Sat, 5 Oct 2019 01:25:46 +0200 Subject: [PATCH 048/107] fixed bp prob tests --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 2 +- tests/PredictionTrackerBasePairProb_test.cpp | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index bb53119e..c96d8cb0 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -177,7 +177,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) struct vrna_elem_prob_s plist[structureProbs.size()+1]; size_t i = 0; for (auto it = structureProbs.begin(); it != structureProbs.end(); ++it) { - LOG(DEBUG) << "Z - prob: " << it->first.first << ":" << it->first.second << ":" << it->first.first << ":" << it->first.second << " - " << getHybridZ(it->first.first, it->first.second, it->first.first, it->first.second, predictor) << " = " << it->second; + LOG(DEBUG) << "prob: " << it->first.first << ":" << it->first.second << ":" << it->first.first << ":" << it->first.second << " = " << it->second; if (it->second > probabilityThreshold) { plist[i].i = it->first.first + 1; plist[i].j = it->first.second + 1; diff --git a/tests/PredictionTrackerBasePairProb_test.cpp b/tests/PredictionTrackerBasePairProb_test.cpp index c88a523b..92bee09b 100644 --- a/tests/PredictionTrackerBasePairProb_test.cpp +++ b/tests/PredictionTrackerBasePairProb_test.cpp @@ -11,7 +11,7 @@ #include "IntaRNA/PredictorMfeEns2d.h" #include "IntaRNA/PredictorMfeEns2dSeedExtension.h" #include "IntaRNA/OutputHandlerInteractionList.h" -#include "IntaRNA/SeedHandlerMfe.h" +#include "IntaRNA/SeedHandlerNoBulge.h" #include @@ -83,7 +83,7 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) , false, false ); - PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerMfe(energy, sC)); + PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); predictor.predict(idx1,idx2); REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, &predictor), 0)); @@ -150,7 +150,7 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) , false, false ); - PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerMfe(energy, sC)); + PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); predictor.predict(idx1,idx2); REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, &predictor), 0)); From 5c0b0dea937d6e51b488eed055e33f8dbf12d0b3 Mon Sep 17 00:00:00 2001 From: Frank Date: Sat, 5 Oct 2019 03:06:18 +0200 Subject: [PATCH 049/107] some cleanup --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 101 +----------------- src/IntaRNA/PredictionTrackerBasePairProb.h | 12 --- 2 files changed, 2 insertions(+), 111 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index c96d8cb0..9c0dd05b 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -91,14 +91,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } // it (Z_partition) - // print indexes - - for (auto it = rightIndex.begin(); it != rightIndex.end(); ++it) { - LOG(DEBUG) << "right: (" << it->first.first << ":" << it->first.second << ") " << it->second.size(); - } - - // ============ - + // compute missing Z values for seed-based predictions if (seedHandler != NULL) { // iterate seeds size_t si1 = RnaSequence::lastPos, si2 = RnaSequence::lastPos; @@ -149,29 +142,10 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } - for (auto it = leftIndex.begin(); it != leftIndex.end(); ++it) { - for (auto it2 = it->second.begin(); it2 != it->second.end(); ++it2) { - LOG(DEBUG) << "left: (" << it->first.first << ":" << it->first.second << ") " << it2->first << ":" << it2->second; - } - } - - // print partitions - - for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { - LOG(DEBUG) << "Z: (" << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << ") " << it->second; - } - for (auto it = Z_partitionMissing.begin(); it != Z_partitionMissing.end(); ++it) { - LOG(DEBUG) << "Zmissing: (" << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << ") " << it->second; - } - - // ============ - // Compute basepair probabilities - LOG(DEBUG) << "----------------------------------------------"; computeBasePairProbs(predictor, Z_partition, Z_partition.begin(), Z_partition.end()); LOG(DEBUG) << "----------------------------------------------"; computeBasePairProbs(predictor, Z_partition, Z_partitionMissing.begin(), Z_partitionMissing.end()); - LOG(DEBUG) << "----------------------------------------------"; // build plist struct vrna_elem_prob_s plist[structureProbs.size()+1]; @@ -269,57 +243,9 @@ computeMissingZ( const size_t i1, const size_t j1 return; } - // search for known partition - /*bool foundOuter = false; - size_t l1, r1, l2, r2; - for (l1 = i1+1; !foundOuter && l1-- > 0;) { - for (l2 = i2+1; !foundOuter && l2-- > 0;) { - for (r1 = j1; !foundOuter && r1 < energy.size1(); r1++) { - for (r2 = j2; !foundOuter && r2 < energy.size2(); r2++) { - if (!Z_equal(getHybridZ(l1, r1, l2, r2, predictor), 0)) { - foundOuter = true; - } - } - } - } - } - r1--; - r2--; - - if (!foundOuter) { - //throw std::runtime_error("Could not compute missing Z: no outer region found"); - return; - }*/ - - LOG(DEBUG) << l1 << ":" << r1 << ":" << l2 << ":" << r2; - Z_type partZ = 0.0; - if (isFullSeedinRegion(i1, j1, i2, j2, seedHandler)) { - // Full seed in subregion - - // Case 1 - LOG(DEBUG) << "case1"; - - // compute Z(l-i), Z(j-r) - - if (!Z_equal(getHybridZ(l1, i1, l2, i2, predictor), 0)) { - partZ = ( - getHybridZ(l1, r1, l2, r2, predictor) - / getHybridZ(i1, r1, i2, r2, predictor) - ) * energy.getBoltzmannWeight(energy.getE(l1,i1,l2,i2, E_type(0))); - } - updateHybridZ(l1, i1, l2, i2, partZ); - - if (!Z_equal(getHybridZ(j1, r1, j2, r2, predictor), 0)) { - partZ = ( - getHybridZ(l1, r1, l2, r2, predictor) - / getHybridZ(l1, j1, l2, j2, predictor) - ) * energy.getBoltzmannWeight(energy.getE(j1,r1,j2,r2, E_type(0))); - } - updateHybridZ(j1, r1, j2, r2, partZ); - - } else { + if (!isFullSeedinRegion(i1, j1, i2, j2, seedHandler)) { // check if full seed outside of subregion (left or right) if (isFullSeedinRegion(l1, i1, l2, i2, seedHandler)) { @@ -397,9 +323,6 @@ computeMissingZ( const size_t i1, const size_t j1 updateHybridZ(k1, j1, k2, j2, partZ); } - // TODO: if no overlapping seeds - // what now? :| - } } @@ -570,26 +493,6 @@ updateHybridZ( const size_t i1, const size_t j1 //////////////////////////////////////////////////////////////////////////// -bool -PredictionTrackerBasePairProb:: -isSeedBp( const size_t i1, const size_t i2 - , SeedHandler* seedHandler ) -{ - size_t si1 = RnaSequence::lastPos, si2 = RnaSequence::lastPos; - size_t l1 = (i1 <= seedHandler->getConstraint().getBasePairs()) ? 0 : i1 - seedHandler->getConstraint().getBasePairs(); - size_t l2 = (i2 <= seedHandler->getConstraint().getBasePairs()) ? 0 : i2 - seedHandler->getConstraint().getBasePairs(); - while( seedHandler->updateToNextSeed(si1, si2, l1, i1, l2, i2) ) { - // found seed overlapping basepair - // check if basepair part of seed - if (i1 - si1 == i2 - si2) { - return true; - } - } - return false; -} - -//////////////////////////////////////////////////////////////////////////// - bool PredictionTrackerBasePairProb:: generateDotPlot( char *seq1, char *seq2, char *fileName diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index 91e87d08..c305b86f 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -199,18 +199,6 @@ class PredictionTrackerBasePairProb: public PredictionTracker , plist *pl, const char *comment , Interaction::Boundary interactionBoundary ); - /** - * Returns true if given basepair is part of a seed - * @param i1 basepair index - * @param i2 basepair index - * @param seedHandler the seedHandler of the predictor - * - * @return true if basepair part of seed - */ - bool - isSeedBp( const size_t i1, const size_t i2 - , SeedHandler* seedHandler ); - /** * Compute basepair probabilities and store in structureProbs * @param predictor the predictor providing the probability information From ae275df0a0d80dc37863cfbdd82574a25fd6d82d Mon Sep 17 00:00:00 2001 From: Frank Date: Sat, 5 Oct 2019 03:28:37 +0200 Subject: [PATCH 050/107] remove python script from this branch ... --- python/intarnatube/intaRNAtube.py | 66 ------------------------------- 1 file changed, 66 deletions(-) delete mode 100644 python/intarnatube/intaRNAtube.py diff --git a/python/intarnatube/intaRNAtube.py b/python/intarnatube/intaRNAtube.py deleted file mode 100644 index fb1d24af..00000000 --- a/python/intarnatube/intaRNAtube.py +++ /dev/null @@ -1,66 +0,0 @@ -#!/usr/bin/python - -# Author: Frank Gelhausen - -import sys, getopt, subprocess, time -sys.path.append("/usr/local/lib/python2.7/site-packages/") -import RNA -intaRNAPath = "../../../IntaRNA_basepairprobs/bin/IntaRNA" - -def main(argv): - seqT = "" - seqQ = "" - cTinit = 1e-5 - cQinit = 1e-5 - - try: - opts, args = getopt.getopt(argv, "hq:t:", ["qConc=", "tConc="]) - except getopt.GetoptError: - print("intaRNAtube.py -q -t [--qConc ] [--tConc ]") - sys.exit(2) - for opt, arg in opts: - if opt == "-h": - print("intaRNAtube.py -q -t [--qConc ] [--tConc ]") - sys.exit() - elif opt == "-t": - seqT = arg - elif opt == "-q": - seqQ = arg - elif opt == "--tConc": - cTinit = float(arg) - elif opt == "--qConc": - cQinit = float(arg) - - if seqT == "" or seqQ == "": - print("intaRNAtube.py -q -t [--qConc ] [--tConc ]") - sys.exit(2) - - (ss, pfT) = RNA.fold_compound(seqT).pf() - (ss, pfQ) = RNA.fold_compound(seqQ).pf() - - # TODO: why is this required to prevent seg fault? - RNA.co_pf_fold("C", None) - - pfTT = getInteractionFeature(seqT, seqT, "Eall") - pfQQ = getInteractionFeature(seqQ, seqQ, "Eall") - pfTQ = getInteractionFeature(seqT, seqQ, "Eall") - - (cTQ, cTT, cQQ, cT, cQ) = RNA.get_concentrations(pfTQ, pfTT, pfQQ, pfT, pfQ, cTinit, cQinit) - cTQ /= (cTinit + cQinit) - cTT /= (cTinit + cQinit) - cQQ /= (cTinit + cQinit) - cT /= (cTinit + cQinit) - cQ /= (cTinit + cQinit) - - print(cTQ, cTT, cQQ, cT, cQ) - -# returns given feature for IntaRNA interaction -def getInteractionFeature(seqT, seqQ, feature): - res = subprocess.check_output([intaRNAPath, "-q", seqQ, "-t", seqT, "--mode=M", "--outMode=E", "--noseed"]) - for line in res.splitlines(): - if feature in line: - return float(line.split(" ")[1]) - return 0 - -if __name__ == "__main__": - main(sys.argv[1:]) From 827a7c19593b38b83ee8b5a400799b31797dd0c2 Mon Sep 17 00:00:00 2001 From: Frank Date: Sat, 5 Oct 2019 16:09:10 +0200 Subject: [PATCH 051/107] added test with overlapping seeds --- tests/PredictionTrackerBasePairProb_test.cpp | 45 +++++++++++++++++++- 1 file changed, 44 insertions(+), 1 deletion(-) diff --git a/tests/PredictionTrackerBasePairProb_test.cpp b/tests/PredictionTrackerBasePairProb_test.cpp index 92bee09b..9aa9c007 100644 --- a/tests/PredictionTrackerBasePairProb_test.cpp +++ b/tests/PredictionTrackerBasePairProb_test.cpp @@ -166,7 +166,7 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), 1)); } - SECTION("base pair probs - case 3") { + SECTION("base pair probs - case 3 noseed") { RnaSequence r1("r1", "GGCGC"); RnaSequence r2("r2", "GGCC"); AccessibilityDisabled acc1(r1, 0, NULL); @@ -190,4 +190,47 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), (wBP[1] + 5 * wBP[2] + 5 * wBP[3] + wBP[4]) / predictor.getZall())); } + SECTION("base pair probs - case 4 seed") { + RnaSequence r1("r1", "GGGG"); + RnaSequence r2("r2", "CCCC"); + AccessibilityDisabled acc1(r1, 0, NULL); + AccessibilityDisabled acc2(r2, 0, NULL); + ReverseAccessibility racc(acc2); + InteractionEnergyBasePair energy(acc1, racc); + + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,1,1); + OutputHandlerInteractionList out(outC, 1); + + IndexRange idx1(0,r1.lastPos); + IndexRange idx2(0,r2.lastPos); + + PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); + SeedConstraint sC(3,0,0,0,0 + , AccessibilityDisabled::ED_UPPER_BOUND + , 0 + , IndexRangeList("") + , IndexRangeList("") + , "" + , false, false + ); + + PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); + predictor.predict(idx1,idx2); + + std::vector wBP = getBPWeights(energy, 4); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, &predictor), (wBP[3] + wBP[4]) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), (2 * wBP[3] + wBP[4]) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, &predictor), (2 * wBP[3] + wBP[4]) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(3, 3, &predictor), (wBP[3] + wBP[4]) / predictor.getZall())); + + REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, &predictor), wBP[3] / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, &predictor), wBP[3] / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 3, &predictor), wBP[3] / predictor.getZall())); + + REQUIRE(Z_equal(tracker->getBasePairProb(3, 2, &predictor), wBP[3] / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 1, &predictor), wBP[3] / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(1, 0, &predictor), wBP[3] / predictor.getZall())); + } + } From 4caa3b745961d7cfc189b9bb3feb10456d0f45de Mon Sep 17 00:00:00 2001 From: Frank Date: Sat, 5 Oct 2019 16:42:49 +0200 Subject: [PATCH 052/107] fixed grid spacing on large dotplots --- src/IntaRNA/PredictionTrackerBasePairProb.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index c305b86f..738a04f9 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -284,7 +284,7 @@ class PredictionTrackerBasePairProb: public PredictionTracker /drawgrid{\n\ gsave\n\ 0.5 dup translate\n\ - len log 0.9 sub cvi 10 exch exp %% grid spacing\n\ + 1 %% len log 0.9 sub cvi 10 exch exp %% grid spacing\n\ 0 exch len {\n\ dup\n\ dup cvi 10 mod 0 eq {\n\ @@ -299,7 +299,7 @@ class PredictionTrackerBasePairProb: public PredictionTracker stroke\n\ } for\n\ \n\ - len log 0.9 sub cvi 10 exch exp %% grid spacing\n\ + 1 %% len log 0.9 sub cvi 10 exch exp %% grid spacing\n\ 0 exch len2 {\n\ dup\n\ dup cvi 10 mod 0 eq {\n\ From 7a7acd0bf0aed0036a7796d600a81dca5cc39ff9 Mon Sep 17 00:00:00 2001 From: Frank Date: Mon, 7 Oct 2019 15:46:15 +0200 Subject: [PATCH 053/107] removed logs --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 25 ++----------------- 1 file changed, 2 insertions(+), 23 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 9c0dd05b..4680e377 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -144,7 +144,6 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // Compute basepair probabilities computeBasePairProbs(predictor, Z_partition, Z_partition.begin(), Z_partition.end()); - LOG(DEBUG) << "----------------------------------------------"; computeBasePairProbs(predictor, Z_partition, Z_partitionMissing.begin(), Z_partitionMissing.end()); // build plist @@ -185,14 +184,11 @@ computeBasePairProbs( PredictorMfeEns *predictor , const PredictorMfeEns::Site2Z_hash::const_iterator last ) { for (auto it = first; it != last; ++it) { - // full Z of this site only - Z_type bpProb = it->second * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0))); + Z_type bpProb = it->second; Interaction::BasePair key(it->first.j1, it->first.j2); - LOG(DEBUG) << " - key: " << it->first.j1 << ":" << it->first.j2; // no extension if (Z_partition.find( Interaction::Boundary(it->first.i1, it->first.j1, it->first.i2, it->first.j2)) != Z_partition.end()) { - LOG(DEBUG) << "add " << bpProb; structureProbs[key] += (1 / predictor->getZall()) * bpProb; } @@ -212,7 +208,6 @@ computeBasePairProbs( PredictorMfeEns *predictor } structureProbs[key] += (1 / predictor->getZall()) * bpProb; - LOG(DEBUG) << "add " << bpProb; } } @@ -230,8 +225,7 @@ computeMissingZ( const size_t i1, const size_t j1 , PredictorMfeEns *predictor , SeedHandler* seedHandler ) { - LOG(DEBUG) << "compute missing: " << i1 << ":" << j1 << ":" << i2 << ":" << j2; - + // single basepair if (i1 == j1 && i2 == j2) { updateHybridZ(i1, j1, i2, j2, 0); return; @@ -252,7 +246,6 @@ computeMissingZ( const size_t i1, const size_t j1 // full seed left of subregion // Case 2.1 (left) - LOG(DEBUG) << "case2.1 left"; partZ = ( getHybridZ(l1, r1, l2, r2, predictor) @@ -265,7 +258,6 @@ computeMissingZ( const size_t i1, const size_t j1 // full seed right of subregion // Case 2.1 (right) - LOG(DEBUG) << "case2.1 right"; partZ = ( getHybridZ(l1, r1, l2, r2, predictor) @@ -277,7 +269,6 @@ computeMissingZ( const size_t i1, const size_t j1 } else { // Case 2.2 - LOG(DEBUG) << "case2.2"; // check side of k size_t k1, k2; @@ -302,9 +293,6 @@ computeMissingZ( const size_t i1, const size_t j1 const size_t sl1 = seedHandler->getSeedLength1(it->first, it->second); const size_t sl2 = seedHandler->getSeedLength2(it->first, it->second); if (kOnRight && E_isNotINF(energy.getE_interLeft(k1, r1, k2, r2))) { - LOG(DEBUG) << getHybridZ(l1, it->first+sl1-1, l2, it->second+sl2-1, predictor); - LOG(DEBUG) << energy.getBoltzmannWeight(energy.getED1(i1, k1) + energy.getED2(i2, k2)); - LOG(DEBUG) << energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,k1,r1,k2,r2,seedHandler)); partZ += ( getHybridZ(l1, it->first+sl1-1, l2, it->second+sl2-1, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, k1) + energy.getED2(i2, k2)) @@ -327,8 +315,6 @@ computeMissingZ( const size_t i1, const size_t j1 } - LOG(DEBUG) << "Z: " << partZ; - } //////////////////////////////////////////////////////////////////////////// @@ -411,8 +397,6 @@ getPartialSeedEnergy( const size_t si1, const size_t si2 size_t i1old = i1; size_t i2old = i2; - LOG(DEBUG) << "search seed at: " << si1 << ":" << si2 << ":" << i1 << ":" << j1 << ":" << i2 << ":" << j2; - for (size_t i = 0; i < interaction.basePairs.size(); i++) { // get index of current base pair size_t s1 = energy.getIndex1(interaction.basePairs[i]); @@ -421,8 +405,6 @@ getPartialSeedEnergy( const size_t si1, const size_t si2 if (s1 < i1 || s2 < i2) continue; if (s1 > j1 && s2 > j2) break; - LOG(DEBUG) << "seed: " << i1old << ":" << s1 << ":" << i2old << ":" << s2; - if (!E_isINF(energy.getE_interLeft(i1old,s1,i2old,s2))) { // add hybridization energy partE += energy.getE_interLeft(i1old,s1,i2old,s2); @@ -432,8 +414,6 @@ getPartialSeedEnergy( const size_t si1, const size_t si2 } } - LOG(DEBUG) << "partE: " << energy.getBoltzmannWeight(partE); - return partE; } @@ -486,7 +466,6 @@ updateHybridZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2 , const Z_type partZ ) { - LOG(DEBUG) << "update HybridZ: " << partZ; Interaction::Boundary key(i1,j1,i2,j2); Z_partitionMissing[key] = partZ; } From 11d827136032eda611b2dfecb23147feef6d5a8e Mon Sep 17 00:00:00 2001 From: martin-mann Date: Tue, 8 Oct 2019 16:38:42 +0200 Subject: [PATCH 054/107] bug spotted and todos added --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 71 ++++++++++--------- 1 file changed, 39 insertions(+), 32 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 4680e377..c1498e65 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -52,7 +52,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // sequence strings const std::string & rna1 = energy.getAccessibility1().getSequence().asString(); - const std::string & rna2 = energy.getAccessibility2().getSequence().asString(); + const std::string & reverseRna2 = energy.getAccessibility2().getAccessibilityOrigin().getSequence().asString(); size_t s1 = energy.size1(); size_t s2 = energy.size2(); @@ -77,35 +77,41 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // create left and right index if (it->first.i1 != it->first.j1 && it->first.i2 != it->first.j2) { - Interaction::BasePair key(it->first.i1, it->first.i2); - Interaction::BasePair entry(it->first.j1, it->first.j2); - leftIndex[key].push_back(entry); - + // encode left/right boundary + Interaction::BasePair left(it->first.i1, it->first.i2); + Interaction::BasePair right(it->first.j1, it->first.j2); + // create left index + leftIndex[left].push_back(right); + // create right index if (seedHandler != NULL) { - // create right index - Interaction::BasePair key(it->first.j1, it->first.j2); - Interaction::BasePair entry(it->first.i1, it->first.i2); - rightIndex[key].push_back(entry); + rightIndex[right].push_back(left); } } } // it (Z_partition) // compute missing Z values for seed-based predictions - if (seedHandler != NULL) { - // iterate seeds + if (seedHandler != NULL + && ( ! seedHandler->getConstraint().getExplicitSeeds().empty() + || seedHandler->getConstraint().getBasePairs() > 2) ) + { + // iterate all seeds size_t si1 = RnaSequence::lastPos, si2 = RnaSequence::lastPos; - while( seedHandler->updateToNextSeed(si1, si2 - , 0, s1-seedHandler->getConstraint().getBasePairs() - , 0, s2-seedHandler->getConstraint().getBasePairs() ) ) + while( seedHandler->updateToNextSeed(si1, si2) ) { - // compute missing Z values for seed basepairs - // and update left index - size_t sl = seedHandler->getConstraint().getBasePairs(); + // compute missing Z values for seed base pairs + + // TODO trace all seed base pairs + // TODO iterate all internal seed base pairs + // TODO update if internal seed base pair is not already known as left boundary + size_t sl = seedHandler->getConstraint().getBasePairs(); // TODO: BUG: this is not working for seeds with bulge/interior loops !!! Interaction::BasePair seedKey(si1+sl-1, si2+sl-1); for (size_t i = 0; i < sl; i++ ) { + // TODO given current seed base pair sk1,sk2 + // right extensions + // TODO iterate all r=leftIndex[si] to computeMissingZ(si,sk,r) and update leftIndex[sk].push(r) for (auto it = leftIndex[seedKey].begin(); it != leftIndex[seedKey].end(); ++it) { if (si1+i < it->first && si2+i < it->second && Z_equal(getHybridZ(si1+i, it->first, si2+i, it->second, predictor), 0)) { computeMissingZ(si1+i, it->first, si2+i, it->second, si1, it->first, si2, it->second, predictor, seedHandler); @@ -116,6 +122,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } // left extensions + // TODO iterate all l=rightIndex[sj] to computeMissingZ(l,sk,sj) and update rightIndex[sk].push(l) for (auto it = rightIndex[seedKey].begin(); it != rightIndex[seedKey].end(); ++it) { if (si1+i > it->first && si2+i > it->second && Z_equal(getHybridZ(it->first, si1+i, it->second, si2+i, predictor), 0)) { computeMissingZ(it->first, si1+i, it->second, si2+i, it->first, si1+sl-1, it->second, si2+sl-1, predictor, seedHandler); @@ -125,25 +132,27 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } } - // inside seed - for (size_t j = i; j < seedHandler->getConstraint().getBasePairs(); j++ ) { - if (Z_equal(getHybridZ(si1+i, si1+j, si2+i, si2+j, predictor), 0)) { - computeMissingZ(si1+i, si1+j, si2+i, si2+j, si1, si1+sl-1, si2, si2+sl-1, predictor, seedHandler); - if (j != i) { - Interaction::BasePair key(si1+i, si2+i); - Interaction::BasePair entry(si1+j, si2+j); - leftIndex[key].push_back(entry); - } - } - } +// TODO OBSOLETE ?!! +// // inside seed +// for (size_t j = i; j < seedHandler->getConstraint().getBasePairs(); j++ ) { +// if (Z_equal(getHybridZ(si1+i, si1+j, si2+i, si2+j, predictor), 0)) { +// computeMissingZ(si1+i, si1+j, si2+i, si2+j, si1, si1+sl-1, si2, si2+sl-1, predictor, seedHandler); +// if (j != i) { +// Interaction::BasePair key(si1+i, si2+i); +// Interaction::BasePair entry(si1+j, si2+j); +// leftIndex[key].push_back(entry); +// } +// } +// } } } } - // Compute basepair probabilities - computeBasePairProbs(predictor, Z_partition, Z_partition.begin(), Z_partition.end()); + // Compute base-pair probabilities outside seeds + computeBasePairProbs(predictor, Z_partition, Z_partition.begin(), Z_partition.end()); + // Compute base-pair probabilities within seeds computeBasePairProbs(predictor, Z_partition, Z_partitionMissing.begin(), Z_partitionMissing.end()); // build plist @@ -161,8 +170,6 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } // create dot plot - std::string reverseRna2(rna2); - std::reverse(reverseRna2.begin(), reverseRna2.end()); char *name = strdup(fileName.c_str()); std::string comment = "Intermolecular base-pair probabilities generated by " From 213388fec7b7cae5bfd7b1893dae7caf8bfb33e0 Mon Sep 17 00:00:00 2001 From: Frank Date: Tue, 8 Oct 2019 18:56:11 +0200 Subject: [PATCH 055/107] fixed numerous bugs in PredictionTracker --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 162 ++++++++++++------ src/IntaRNA/PredictionTrackerBasePairProb.h | 2 - src/bin/IntaRNA | Bin 0 -> 3718652 bytes tests/PredictionTrackerBasePairProb_test.cpp | 64 +++++++ tests/runApiTests | Bin 0 -> 4599532 bytes 5 files changed, 172 insertions(+), 56 deletions(-) create mode 100755 src/bin/IntaRNA create mode 100755 tests/runApiTests diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index c1498e65..e10bda35 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -93,7 +93,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // compute missing Z values for seed-based predictions if (seedHandler != NULL && ( ! seedHandler->getConstraint().getExplicitSeeds().empty() - || seedHandler->getConstraint().getBasePairs() > 2) ) + || seedHandler->getConstraint().getBasePairs() >= 2) ) { // iterate all seeds size_t si1 = RnaSequence::lastPos, si2 = RnaSequence::lastPos; @@ -101,59 +101,89 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) { // compute missing Z values for seed base pairs - // TODO trace all seed base pairs - // TODO iterate all internal seed base pairs - // TODO update if internal seed base pair is not already known as left boundary - size_t sl = seedHandler->getConstraint().getBasePairs(); // TODO: BUG: this is not working for seeds with bulge/interior loops !!! - Interaction::BasePair seedKey(si1+sl-1, si2+sl-1); - for (size_t i = 0; i < sl; i++ ) { + // trace all seed base pairs + Interaction interaction = Interaction(energy.getAccessibility1().getSequence(), energy.getAccessibility2().getAccessibilityOrigin().getSequence()); + const size_t sl1 = seedHandler->getSeedLength1(si1, si2); + const size_t sl2 = seedHandler->getSeedLength2(si1, si2); + interaction.basePairs.push_back( energy.getBasePair(si1, si2) ); + seedHandler->traceBackSeed( interaction, si1, si2 ); + interaction.basePairs.push_back( energy.getBasePair(si1+sl1-1, si2+sl2-1) ); + + // iterate all internal seed base pairs + for (size_t i = 0; i < interaction.basePairs.size(); i++) { + // get index of current base pair + size_t sk1 = energy.getIndex1(interaction.basePairs[i]); + size_t sk2 = energy.getIndex2(interaction.basePairs[i]); + + // TODO update if internal seed base pair is not already known as left boundary + /*if (leftIndex.find( Interaction::BasePair(sk1, sk2)) != leftIndex.end()) { + continue; + }*/ + + // no extension + if (Z_equal(getHybridZ(sk1, si1+sl1-1, sk2, si2+sl2-1, predictor), 0)) { + computeMissingZ(sk1, si1+sl1-1, sk2, si2+sl2-1, si1, si1+sl1-1, si2, si2+sl2-1, predictor, seedHandler); + Interaction::BasePair key(sk1, sk2); + Interaction::BasePair entry(si1+sl1-1, si2+sl2-1); + if (std::find(leftIndex[key].begin(), leftIndex[key].end(), entry) == leftIndex[key].end()) { + leftIndex[key].push_back(entry); + } + } // TODO given current seed base pair sk1,sk2 // right extensions - // TODO iterate all r=leftIndex[si] to computeMissingZ(si,sk,r) and update leftIndex[sk].push(r) + // iterate all r=leftIndex[si] to computeMissingZ(si,sk,r) and update leftIndex[sk].push(r) + Interaction::BasePair seedKey(si1, si2); for (auto it = leftIndex[seedKey].begin(); it != leftIndex[seedKey].end(); ++it) { - if (si1+i < it->first && si2+i < it->second && Z_equal(getHybridZ(si1+i, it->first, si2+i, it->second, predictor), 0)) { - computeMissingZ(si1+i, it->first, si2+i, it->second, si1, it->first, si2, it->second, predictor, seedHandler); - Interaction::BasePair key(si1+i, si2+i); + if (sk1 < it->first && sk2 < it->second && Z_equal(getHybridZ(sk1, it->first, sk2, it->second, predictor), 0)) { + computeMissingZ(sk1, it->first, sk2, it->second, si1, it->first, si2, it->second, predictor, seedHandler); + Interaction::BasePair key(sk1, sk2); Interaction::BasePair entry(it->first, it->second); - leftIndex[key].push_back(entry); + if (std::find(leftIndex[key].begin(), leftIndex[key].end(), entry) == leftIndex[key].end()) { + leftIndex[key].push_back(entry); + } } } // left extensions - // TODO iterate all l=rightIndex[sj] to computeMissingZ(l,sk,sj) and update rightIndex[sk].push(l) - for (auto it = rightIndex[seedKey].begin(); it != rightIndex[seedKey].end(); ++it) { - if (si1+i > it->first && si2+i > it->second && Z_equal(getHybridZ(it->first, si1+i, it->second, si2+i, predictor), 0)) { - computeMissingZ(it->first, si1+i, it->second, si2+i, it->first, si1+sl-1, it->second, si2+sl-1, predictor, seedHandler); + // iterate all l=rightIndex[sj] to computeMissingZ(l,sk,sj) and update leftIndex[l].push(sk) ///////////rightIndex[sk].push(l) + Interaction::BasePair seedKey2(si1+sl1-1, si2+sl2-1); + for (auto it = rightIndex[seedKey2].begin(); it != rightIndex[seedKey2].end(); ++it) { + if (it->first < sk1 && it->second < sk2 && Z_equal(getHybridZ(it->first, sk1, it->second, sk2, predictor), 0)) { + computeMissingZ(it->first, sk1, it->second, sk2, it->first, si1+sl1-1, it->second, si2+sl2-1, predictor, seedHandler); + Interaction::BasePair entry(sk1, sk2); Interaction::BasePair key(it->first, it->second); - Interaction::BasePair entry(si1+i, si2+i); - leftIndex[key].push_back(entry); + if (std::find(leftIndex[key].begin(), leftIndex[key].end(), entry) == leftIndex[key].end()) { + leftIndex[key].push_back(entry); + } } } -// TODO OBSOLETE ?!! -// // inside seed -// for (size_t j = i; j < seedHandler->getConstraint().getBasePairs(); j++ ) { -// if (Z_equal(getHybridZ(si1+i, si1+j, si2+i, si2+j, predictor), 0)) { -// computeMissingZ(si1+i, si1+j, si2+i, si2+j, si1, si1+sl-1, si2, si2+sl-1, predictor, seedHandler); -// if (j != i) { -// Interaction::BasePair key(si1+i, si2+i); -// Interaction::BasePair entry(si1+j, si2+j); -// leftIndex[key].push_back(entry); -// } -// } -// } + // init basepair hybridZ + updateHybridZ(sk1, sk1, sk2, sk2, 0); } + } } // Compute base-pair probabilities outside seeds - computeBasePairProbs(predictor, Z_partition, Z_partition.begin(), Z_partition.end()); + computeBasePairProbs(predictor, Z_partition.begin(), Z_partition.end()); // Compute base-pair probabilities within seeds - computeBasePairProbs(predictor, Z_partition, Z_partitionMissing.begin(), Z_partitionMissing.end()); + computeBasePairProbs(predictor, Z_partitionMissing.begin(), Z_partitionMissing.end()); + + + /*for (auto it = leftIndex.begin(); it != leftIndex.end(); ++it) { + for (auto it2 = it->second.begin(); it2 != it->second.end(); ++it2) { + LOG(DEBUG) << it->first.first << ":" << it2->first << ":" << it->first.second << ":" << it2->second; + } + }*/ + + /*for (auto it = Z_partitionMissing.begin(); it != Z_partitionMissing.end(); ++it) { + LOG(DEBUG) << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << "= " << it->second; + }*/ // build plist struct vrna_elem_prob_s plist[structureProbs.size()+1]; @@ -186,34 +216,41 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) void PredictionTrackerBasePairProb:: computeBasePairProbs( PredictorMfeEns *predictor - , const PredictorMfeEns::Site2Z_hash & Z_partition , const PredictorMfeEns::Site2Z_hash::const_iterator first , const PredictorMfeEns::Site2Z_hash::const_iterator last ) { for (auto it = first; it != last; ++it) { - Z_type bpProb = it->second; + Z_type bpProb = it->second * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0))); Interaction::BasePair key(it->first.j1, it->first.j2); + if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << " <- " << it->first.i1 << ":" << it->first.i2; // no extension - if (Z_partition.find( Interaction::Boundary(it->first.i1, it->first.j1, it->first.i2, it->first.j2)) != Z_partition.end()) { + if (predictor->getZPartition().find( Interaction::Boundary(it->first.i1, it->first.j1, it->first.i2, it->first.j2)) != predictor->getZPartition().end()) { structureProbs[key] += (1 / predictor->getZall()) * bpProb; + if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << "no ext. " << bpProb; } // extensions for (auto it2 = leftIndex[key].begin(); it2 != leftIndex[key].end(); ++it2) { + /*if (it2->first <= it->first.j1 || it2->second <= it->first.j2) { + continue; + }*/ // ensure extension is valid (present in original Z data) - if (Z_partition.find( Interaction::Boundary(it->first.i1, it2->first, it->first.i2, it2->second)) != Z_partition.end()) { + if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << "check ext at: " << it->first.i1 << ":" << it2->first << ":" << it->first.i2 << ":" << it2->second; + if (predictor->getZPartition().find( Interaction::Boundary(it->first.i1, it2->first, it->first.i2, it2->second)) != predictor->getZPartition().end()) { if (Z_equal(it->second, 0)) { bpProb = getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) // ED penalty * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))); } else { + if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << "hybrid: " << getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor); bpProb = it->second * getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) // ED penalty * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))) / energy.getBoltzmannWeight(energy.getE_init()); } + if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << "ext. at " << it2->first << ":" << it2->second << " = " << it->second << " __ "<< bpProb; structureProbs[key] += (1 / predictor->getZall()) * bpProb; } } @@ -232,11 +269,6 @@ computeMissingZ( const size_t i1, const size_t j1 , PredictorMfeEns *predictor , SeedHandler* seedHandler ) { - // single basepair - if (i1 == j1 && i2 == j2) { - updateHybridZ(i1, j1, i2, j2, 0); - return; - } // ignore if invalid interation if ((i1 == j1 && i2 < j2) || (i2 == j2 && i1 < j1)) { @@ -292,23 +324,39 @@ computeMissingZ( const size_t i1, const size_t j1 } // find leftmost overlapping seeds - std::vector< std::pair > overlappingSeeds = getLeftMostSeedsAtK(k1, k2, seedHandler); + std::vector< std::pair > overlappingSeeds = getLeftMostSeedsAtK(j1, j2, seedHandler); + + //LOG(DEBUG) << i1 << ":" << j1 << ":" << i2 << ":" << j2 << " outer: " << l1 << ":" << r1 << ":" << l2 << ":" << r2; // loop over overlapping seeds for(std::vector< std::pair >::iterator it = overlappingSeeds.begin(); it != overlappingSeeds.end(); ++it) { // calculate missing partition function const size_t sl1 = seedHandler->getSeedLength1(it->first, it->second); const size_t sl2 = seedHandler->getSeedLength2(it->first, it->second); - if (kOnRight && E_isNotINF(energy.getE_interLeft(k1, r1, k2, r2))) { - partZ += ( - getHybridZ(l1, it->first+sl1-1, l2, it->second+sl2-1, predictor) - * energy.getBoltzmannWeight(energy.getED1(i1, k1) + energy.getED2(i2, k2)) - ) / energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,k1,r1,k2,r2,seedHandler)); - } else if (E_isNotINF(energy.getE_interLeft(l1, k1, l2, k2))) { - partZ += ( - getHybridZ(it->first, r1, it->second, r2, predictor) - * energy.getBoltzmannWeight(energy.getED1(k1, j1) + energy.getED2(k2, j2)) - ) / energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,l1,k1,l2,k2,seedHandler)); + if (kOnRight) { + if (it->first < l1 && it->second < l2) { + // region completely inside seed + partZ = energy.getBoltzmannWeight(energy.getE_init()) * energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,l1,k1,l2,k2,seedHandler)); + //LOG(DEBUG) << "A: " << partZ; + } else { + partZ += ( + getHybridZ(l1, it->first+sl1-1, l2, it->second+sl2-1, predictor) + * energy.getBoltzmannWeight(energy.getED1(i1, k1) + energy.getED2(i2, k2)) + ) / energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,k1,it->first+sl1-1,k2,it->second+sl2-1,seedHandler)); + //LOG(DEBUG) << "B: " << partZ; + } + } else { + if (j1 < it->first+sl1-1 && j2 < it->second+sl2-1) { + // region completely inside seed + partZ = energy.getBoltzmannWeight(energy.getE_init()) * energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,k1,j1,k2,j2,seedHandler)); + //LOG(DEBUG) << "C: " << partZ; + } else { + partZ += ( + getHybridZ(it->first, j1, it->second, j2, predictor) + * energy.getBoltzmannWeight(energy.getED1(k1, j1) + energy.getED2(k2, j2)) + ) / energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,it->first,k1,it->second,k2,seedHandler)); + //LOG(DEBUG) << "D: " << partZ; + } } } @@ -358,8 +406,8 @@ getLeftMostSeedsAtK( const size_t k1, const size_t k2 std::vector< std::pair > seeds; size_t maxSeedLength = seedHandler->getConstraint().getBasePairs(); - size_t i1 = (k1 < maxSeedLength) ? 0 : k1 - maxSeedLength; - size_t i2 = (k2 < maxSeedLength) ? 0 : k2 - maxSeedLength; + size_t i1 = (k1 < maxSeedLength) ? 0 : k1 - maxSeedLength + 1; + size_t i2 = (k2 < maxSeedLength) ? 0 : k2 - maxSeedLength + 1; size_t si1 = RnaSequence::lastPos, si2 = RnaSequence::lastPos; while( seedHandler->updateToNextSeed(si1, si2, i1, k1, i2, k2) ) { @@ -372,6 +420,10 @@ getLeftMostSeedsAtK( const size_t k1, const size_t k2 bool found = false; for(std::vector< std::pair >::iterator it = seeds.begin(); it != seeds.end(); ++it) { if (seedHandler->areLoopOverlapping(si1, si2, it->first, it->second)) { + // replace if new seed is more left + if (si1 < it->first && si2 < it->second) { + *it = std::make_pair(si1, si2); + } found = true; break; } @@ -415,12 +467,14 @@ getPartialSeedEnergy( const size_t si1, const size_t si2 if (!E_isINF(energy.getE_interLeft(i1old,s1,i2old,s2))) { // add hybridization energy partE += energy.getE_interLeft(i1old,s1,i2old,s2); + //LOG(DEBUG) << " --- " <getBasePairProb(1, 0, &predictor), wBP[3] / predictor.getZall())); } + SECTION("base pair probs - case 5 seed") { + RnaSequence r1("r1", "GGGGG"); + RnaSequence r2("r2", "CCCCC"); + AccessibilityDisabled acc1(r1, 0, NULL); + AccessibilityDisabled acc2(r2, 0, NULL); + ReverseAccessibility racc(acc2); + InteractionEnergyBasePair energy(acc1, racc); + + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,1,1); + OutputHandlerInteractionList out(outC, 1); + + IndexRange idx1(0,r1.lastPos); + IndexRange idx2(0,r2.lastPos); + + PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); + SeedConstraint sC(3,0,0,0,0 + , AccessibilityDisabled::ED_UPPER_BOUND + , 0 + , IndexRangeList("") + , IndexRangeList("") + , "" + , false, false + ); + + PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); + predictor.predict(idx1,idx2); + + std::vector wBP = getBPWeights(energy, 5); + + REQUIRE(Z_equal(tracker->getBasePairProb(3, 3, &predictor), (3 * wBP[3] + 8 * wBP[4] + wBP[5]) / predictor.getZall())); + } + + SECTION("base pair probs - case 6 seed") { + RnaSequence r1("r1", "GGGGGGG"); + RnaSequence r2("r2", "CCCCCCC"); + AccessibilityDisabled acc1(r1, 0, NULL); + AccessibilityDisabled acc2(r2, 0, NULL); + ReverseAccessibility racc(acc2); + InteractionEnergyBasePair energy(acc1, racc); + + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,1,1); + OutputHandlerInteractionList out(outC, 1); + + IndexRange idx1(0,r1.lastPos); + IndexRange idx2(0,r2.lastPos); + + PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); + SeedConstraint sC(5,0,0,0,0 + , AccessibilityDisabled::ED_UPPER_BOUND + , 0 + , IndexRangeList("") + , IndexRangeList("") + , "" + , false, false + ); + + PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); + predictor.predict(idx1,idx2); + + std::vector wBP = getBPWeights(energy, 7); + + REQUIRE(Z_equal(tracker->getBasePairProb(3, 3, &predictor), (3 * wBP[5] + 8 * wBP[6] + wBP[7]) / predictor.getZall())); + } + } diff --git a/tests/runApiTests b/tests/runApiTests new file mode 100755 index 0000000000000000000000000000000000000000..f3a84419dd9d3f0bb14099cd58d00699ff5df6e8 GIT binary patch literal 4599532 zcmeFa34B!L^*%lWi9`hNprFBxQKL;nF;UQr!8$`Sat9|GStJ%U2(qXk5oQ2IAUZQ8 zx7X3MN^9#zZMCk|Rz*OCKp;WeDqyv^Ah_RgKyZt==KnnJd+*Gh$$+?i?eAYcnz_rn zocEmbo^#%F&imeHKil?IH;2R7)!}I9;&3<)!vB+dIvlZv!*S(s^u_-w{;#X6@eTF= z!aw{hKF$2+%)HHc$9C4DgSxtr{@Rh5MMQnq@tF_J`+Pj*{{`mTy1LMW*`ajN?Dn=O z7z|!t_d5wc@AJ~ddDCFOmF?Bd2wgZm6t3?KU;SSW7wtXcleKui2kniYHsvBwAsfD* zCuDm&#h@Jy>plfjC-`QB!sBM7UT3#=Qc||}?tZd}b#GNDFx%V9d{Bp>hR4-So-n0; z!gM^#ZqNOdZ13ND%L=?FU!?wZf^Ync(DaKhn`9QqZf|F|BLx2bJVp+f_u#eEzl^r= zw61Raw996s37p;DqVY$H_EeAL2;P%FcJ;5WZo=fciPJBfIzg7mZqK--zi7`jLqf%S zJAB#gl8$WjR^0)a;&{k5QR?cZPP?e?;>#`$)lCdvHont%8wSbticN;#y}dn?9YtUK)0s~) z>Ct?$Y_GvY3h#H%CzHmHubVJ?{Dk^YUFgDb+4S|^FWW0UOAd- zF#R;Uy@tHEys|wDh1u=ZnC(GDrT*F5 zwt+3)*VW1PEEHz9*KD@uO0_2ClXcs|Mtbb8~;;$A0M7E{rD*tk30UND@-fH z;W!x22}jqtC*JSxbJ{uAzSirLKekQiNB(rHgP#)4|%rf&L#NfTygv_m|8^LFZ|Pn!h2Ux#ikhDl+zNVvXTdlN67GGWFQ zGeQ%lrhr3R-+r8#ZGC&VE(QjtPq=WZH9~=A0hbq-DZF(dQ*|@xmBRnj`iYX2fPP*N zILU^m%=+ZOeY5LNnp$sB50?YVN-f-U8qWba`-jr?o+Mhp)$!tLM(CpP{rjf?L9hJR z8PDXxE}h`%+}@;V1k4UsIci#XaenqD#AqfTkC0RzV%4$w_uA^o8D-TI_yh`%PmO}s z#Ef*ej-yeR^K9d$(;VfvC^7F{kQ-tRBdQ2eqH!2Ru&H_Y+djc zUOS`BivJlkvdUeyL)Ao$#_Qk2ixzE%*+OK8(;ICMyHtG`8aWG%3_~Ml6{AvN1y~3Fohl`2UcnE;D!|c6fVv`*=q#wrX8yVF9LQISr zp~UVNLmOFC7}V?B0X zX|Hk?b_w4pD3ZLJ?@e$*J=BWd6N-Sgarz=wBBjlWq3*$oy7EvSvDoV&?

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related to error in theory (all tests working now) --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 108 +++++++++++------- src/IntaRNA/PredictionTrackerBasePairProb.h | 15 +++ tests/PredictionTrackerBasePairProb_test.cpp | 4 +- 3 files changed, 83 insertions(+), 44 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index e10bda35..bd72f782 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -115,11 +115,6 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) size_t sk1 = energy.getIndex1(interaction.basePairs[i]); size_t sk2 = energy.getIndex2(interaction.basePairs[i]); - // TODO update if internal seed base pair is not already known as left boundary - /*if (leftIndex.find( Interaction::BasePair(sk1, sk2)) != leftIndex.end()) { - continue; - }*/ - // no extension if (Z_equal(getHybridZ(sk1, si1+sl1-1, sk2, si2+sl2-1, predictor), 0)) { computeMissingZ(sk1, si1+sl1-1, sk2, si2+sl2-1, si1, si1+sl1-1, si2, si2+sl2-1, predictor, seedHandler); @@ -130,8 +125,6 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) } } - // TODO given current seed base pair sk1,sk2 - // right extensions // iterate all r=leftIndex[si] to computeMissingZ(si,sk,r) and update leftIndex[sk].push(r) Interaction::BasePair seedKey(si1, si2); @@ -174,17 +167,6 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // Compute base-pair probabilities within seeds computeBasePairProbs(predictor, Z_partitionMissing.begin(), Z_partitionMissing.end()); - - /*for (auto it = leftIndex.begin(); it != leftIndex.end(); ++it) { - for (auto it2 = it->second.begin(); it2 != it->second.end(); ++it2) { - LOG(DEBUG) << it->first.first << ":" << it2->first << ":" << it->first.second << ":" << it2->second; - } - }*/ - - /*for (auto it = Z_partitionMissing.begin(); it != Z_partitionMissing.end(); ++it) { - LOG(DEBUG) << it->first.i1 << ":" << it->first.j1 << ":" << it->first.i2 << ":" << it->first.j2 << "= " << it->second; - }*/ - // build plist struct vrna_elem_prob_s plist[structureProbs.size()+1]; size_t i = 0; @@ -222,35 +204,35 @@ computeBasePairProbs( PredictorMfeEns *predictor for (auto it = first; it != last; ++it) { Z_type bpProb = it->second * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0))); Interaction::BasePair key(it->first.j1, it->first.j2); - if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << " <- " << it->first.i1 << ":" << it->first.i2; // no extension if (predictor->getZPartition().find( Interaction::Boundary(it->first.i1, it->first.j1, it->first.i2, it->first.j2)) != predictor->getZPartition().end()) { structureProbs[key] += (1 / predictor->getZall()) * bpProb; - if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << "no ext. " << bpProb; } // extensions for (auto it2 = leftIndex[key].begin(); it2 != leftIndex[key].end(); ++it2) { - /*if (it2->first <= it->first.j1 || it2->second <= it->first.j2) { - continue; - }*/ + // ensure extension is valid (present in original Z data) - if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << "check ext at: " << it->first.i1 << ":" << it2->first << ":" << it->first.i2 << ":" << it2->second; if (predictor->getZPartition().find( Interaction::Boundary(it->first.i1, it2->first, it->first.i2, it2->second)) != predictor->getZPartition().end()) { + + // exclude wrong extensions of type /|/ given /| + if (it2->first - it->first.i1 == it2->second - it->first.i2 && + !(it2->first - it->first.j1 == it2->second - it->first.j2)) { + continue; + } + if (Z_equal(it->second, 0)) { bpProb = getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) // ED penalty * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))); } else { - if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << "hybrid: " << getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor); bpProb = it->second * getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) // ED penalty * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))) / energy.getBoltzmannWeight(energy.getE_init()); } - if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << "ext. at " << it2->first << ":" << it2->second << " = " << it->second << " __ "<< bpProb; structureProbs[key] += (1 / predictor->getZall()) * bpProb; } } @@ -285,24 +267,28 @@ computeMissingZ( const size_t i1, const size_t j1 // full seed left of subregion // Case 2.1 (left) + size_t seedCount = countNonOverlappingSeeds(l1, r1, l2, r2, seedHandler); partZ = ( getHybridZ(l1, r1, l2, r2, predictor) / getHybridZ(l1, i1, l2, i2, predictor) ) * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))) - * energy.getBoltzmannWeight(energy.getE_init()); + * energy.getBoltzmannWeight(energy.getE_init()) + / seedCount; updateHybridZ(i1, j1, i2, j2, partZ); } else if (isFullSeedinRegion(j1, r1, j2, r2, seedHandler)) { // full seed right of subregion // Case 2.1 (right) + size_t seedCount = countNonOverlappingSeeds(l1, r1, l2, r2, seedHandler); partZ = ( getHybridZ(l1, r1, l2, r2, predictor) / getHybridZ(j1, r1, j2, r2, predictor) ) * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))) - * energy.getBoltzmannWeight(energy.getE_init()); + * energy.getBoltzmannWeight(energy.getE_init()) + / seedCount; updateHybridZ(i1, j1, i2, j2, partZ); } else { @@ -326,36 +312,30 @@ computeMissingZ( const size_t i1, const size_t j1 // find leftmost overlapping seeds std::vector< std::pair > overlappingSeeds = getLeftMostSeedsAtK(j1, j2, seedHandler); - //LOG(DEBUG) << i1 << ":" << j1 << ":" << i2 << ":" << j2 << " outer: " << l1 << ":" << r1 << ":" << l2 << ":" << r2; - // loop over overlapping seeds for(std::vector< std::pair >::iterator it = overlappingSeeds.begin(); it != overlappingSeeds.end(); ++it) { // calculate missing partition function const size_t sl1 = seedHandler->getSeedLength1(it->first, it->second); const size_t sl2 = seedHandler->getSeedLength2(it->first, it->second); if (kOnRight) { - if (it->first < l1 && it->second < l2) { + if (it->first <= l1 && it->second <= l2) { // region completely inside seed - partZ = energy.getBoltzmannWeight(energy.getE_init()) * energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,l1,k1,l2,k2,seedHandler)); - //LOG(DEBUG) << "A: " << partZ; + partZ = energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,l1,k1,l2,k2,seedHandler)); } else { partZ += ( getHybridZ(l1, it->first+sl1-1, l2, it->second+sl2-1, predictor) * energy.getBoltzmannWeight(energy.getED1(i1, k1) + energy.getED2(i2, k2)) ) / energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,k1,it->first+sl1-1,k2,it->second+sl2-1,seedHandler)); - //LOG(DEBUG) << "B: " << partZ; } } else { - if (j1 < it->first+sl1-1 && j2 < it->second+sl2-1) { + if (j1 <= it->first+sl1-1 && j2 <= it->second+sl2-1) { // region completely inside seed - partZ = energy.getBoltzmannWeight(energy.getE_init()) * energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,k1,j1,k2,j2,seedHandler)); - //LOG(DEBUG) << "C: " << partZ; + partZ = energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,k1,j1,k2,j2,seedHandler)); } else { partZ += ( getHybridZ(it->first, j1, it->second, j2, predictor) * energy.getBoltzmannWeight(energy.getED1(k1, j1) + energy.getED2(k2, j2)) ) / energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,it->first,k1,it->second,k2,seedHandler)); - //LOG(DEBUG) << "D: " << partZ; } } } @@ -374,6 +354,47 @@ computeMissingZ( const size_t i1, const size_t j1 //////////////////////////////////////////////////////////////////////////// +size_t +PredictionTrackerBasePairProb:: +countNonOverlappingSeeds( const size_t i1, const size_t j1 + , const size_t i2, const size_t j2 + , SeedHandler *seedHandler ) +{ + size_t count = 0; + std::vector seeds; + size_t si1 = RnaSequence::lastPos, si2 = RnaSequence::lastPos; + while( seedHandler->updateToNextSeed(si1,si2 + , i1, j1+1-seedHandler->getConstraint().getBasePairs() + , i2, j2+1-seedHandler->getConstraint().getBasePairs()) ) + { + const size_t sl1 = seedHandler->getSeedLength1(si1, si2); + const size_t sl2 = seedHandler->getSeedLength2(si1, si2); + + // ignore seeds that are conflicting with region borders + if ((si1 == i1 && si2 != i2) || + (si1 != i1 && si2 == i2) || + (si1+sl1-1 == j1 && si2+sl2-1 != j2) || + (si1+sl1-1 != j1 && si2+sl2-1 == j2)) continue; + + Interaction::BasePair seed(si1, si2); + bool found = false; + for (auto it = seeds.begin(); it != seeds.end(); ++it) { + if (seedHandler->areLoopOverlapping(si1, si2, it->first, it->second)) { + found = true; + break; + } + } + + if (!found) { + seeds.push_back(seed); + count++; + } + } + return count; +} + +//////////////////////////////////////////////////////////////////////////// + bool PredictionTrackerBasePairProb:: isFullSeedinRegion( const size_t i1, const size_t j1 @@ -418,7 +439,7 @@ getLeftMostSeedsAtK( const size_t k1, const size_t k2 // check if a loop-overlapping seed already exists bool found = false; - for(std::vector< std::pair >::iterator it = seeds.begin(); it != seeds.end(); ++it) { + for (auto it = seeds.begin(); it != seeds.end(); ++it) { if (seedHandler->areLoopOverlapping(si1, si2, it->first, it->second)) { // replace if new seed is more left if (si1 < it->first && si2 < it->second) { @@ -444,6 +465,11 @@ getPartialSeedEnergy( const size_t si1, const size_t si2 , const size_t i2, const size_t j2 , SeedHandler* seedHandler ) { + // ignore if invalid interation + if ((i1 == j1 && i2 < j2) || (i2 == j2 && i1 < j1)) { + return energy.getE_init(); + } + // trace S Interaction interaction = Interaction(energy.getAccessibility1().getSequence(), energy.getAccessibility2().getAccessibilityOrigin().getSequence()); const size_t sl1 = seedHandler->getSeedLength1(si1, si2); @@ -467,15 +493,13 @@ getPartialSeedEnergy( const size_t si1, const size_t si2 if (!E_isINF(energy.getE_interLeft(i1old,s1,i2old,s2))) { // add hybridization energy partE += energy.getE_interLeft(i1old,s1,i2old,s2); - //LOG(DEBUG) << " --- " < wBP = getBPWeights(energy, 5); - REQUIRE(Z_equal(tracker->getBasePairProb(3, 3, &predictor), (3 * wBP[3] + 8 * wBP[4] + wBP[5]) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, &predictor), (3 * wBP[3] + 6 * wBP[4] + wBP[5]) / predictor.getZall())); } SECTION("base pair probs - case 6 seed") { @@ -294,7 +294,7 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) std::vector wBP = getBPWeights(energy, 7); - REQUIRE(Z_equal(tracker->getBasePairProb(3, 3, &predictor), (3 * wBP[5] + 8 * wBP[6] + wBP[7]) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(3, 3, &predictor), (3 * wBP[5] + 6 * wBP[6] + wBP[7]) / predictor.getZall())); } } From fb2c2436e7842a6f67c7854a1fbf7621ffb1f609 Mon Sep 17 00:00:00 2001 From: Frank Date: Wed, 9 Oct 2019 02:08:35 +0200 Subject: [PATCH 057/107] added test for buggy example + added outline to dotplots --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 20 ++++++++++- tests/PredictionTrackerBasePairProb_test.cpp | 33 +++++++++++++++++++ 2 files changed, 52 insertions(+), 1 deletion(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index bd72f782..564c2097 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -204,10 +204,12 @@ computeBasePairProbs( PredictorMfeEns *predictor for (auto it = first; it != last; ++it) { Z_type bpProb = it->second * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0))); Interaction::BasePair key(it->first.j1, it->first.j2); + if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << " i: " << it->first.i1 << ":" << it->first.i2; // no extension if (predictor->getZPartition().find( Interaction::Boundary(it->first.i1, it->first.j1, it->first.i2, it->first.j2)) != predictor->getZPartition().end()) { structureProbs[key] += (1 / predictor->getZall()) * bpProb; + if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << " - no ext: " << bpProb; } // extensions @@ -234,6 +236,7 @@ computeBasePairProbs( PredictorMfeEns *predictor } structureProbs[key] += (1 / predictor->getZall()) * bpProb; + if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << " - ext at: " << it2->first << ":" << it2->second << "=" << bpProb << " | left: " << it->second << " | right = " << getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor); } } @@ -267,6 +270,7 @@ computeMissingZ( const size_t i1, const size_t j1 // full seed left of subregion // Case 2.1 (left) + // TODO: not working -> see test case 7 size_t seedCount = countNonOverlappingSeeds(l1, r1, l2, r2, seedHandler); partZ = ( @@ -281,7 +285,14 @@ computeMissingZ( const size_t i1, const size_t j1 // full seed right of subregion // Case 2.1 (right) + // TODO: not working -> see test case 7 size_t seedCount = countNonOverlappingSeeds(l1, r1, l2, r2, seedHandler); + if (i1 == 0 && i2 == 0 && j1 == 2 && j2 == 2) { + LOG(DEBUG) << "seeds: " << seedCount; + LOG(DEBUG) << getHybridZ(l1, r1, l2, r2, predictor); + LOG(DEBUG) << getHybridZ(j1, r1, j2, r2, predictor); + } + partZ = ( getHybridZ(l1, r1, l2, r2, predictor) @@ -645,7 +656,14 @@ generateDotPlot( char *seq1, char *seq2, char *fileName fprintf(file, "] def\n"); - // print outline + // print frame + fprintf(file, + "0.03 setlinewidth\n\ + %1.1f %1.1f %zu %zu rectangle\n\ + 0 0 0 setrgbcolor\n\ + stroke\n", 0.5, 0.5, strlen(seq1), strlen(seq2)); + + // print best interaction outline fprintf(file, "0.03 setlinewidth\n\ %1.1f %1.1f %zu %zu rectangle\n\ diff --git a/tests/PredictionTrackerBasePairProb_test.cpp b/tests/PredictionTrackerBasePairProb_test.cpp index 7ad179e9..316ee9b3 100644 --- a/tests/PredictionTrackerBasePairProb_test.cpp +++ b/tests/PredictionTrackerBasePairProb_test.cpp @@ -297,4 +297,37 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) REQUIRE(Z_equal(tracker->getBasePairProb(3, 3, &predictor), (3 * wBP[5] + 6 * wBP[6] + wBP[7]) / predictor.getZall())); } + SECTION("base pair probs - case 7 seed") { + RnaSequence r1("r1", "GGGGGG"); + RnaSequence r2("r2", "CCCCCC"); + AccessibilityDisabled acc1(r1, 0, NULL); + AccessibilityDisabled acc2(r2, 0, NULL); + ReverseAccessibility racc(acc2); + InteractionEnergyBasePair energy(acc1, racc); + + OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,1,1); + OutputHandlerInteractionList out(outC, 1); + + IndexRange idx1(0,r1.lastPos); + IndexRange idx2(0,r2.lastPos); + + PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); + SeedConstraint sC(4,0,0,0,0 + , AccessibilityDisabled::ED_UPPER_BOUND + , 0 + , IndexRangeList("") + , IndexRangeList("") + , "" + , false, false + ); + + PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); + predictor.predict(idx1,idx2); + + std::vector wBP = getBPWeights(energy, 6); + + REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, &predictor), (3 * wBP[4] + 6 * wBP[5] + wBP[6]) / predictor.getZall())); + REQUIRE(Z_equal(tracker->getBasePairProb(3, 3, &predictor), (3 * wBP[4] + 6 * wBP[5] + wBP[6]) / predictor.getZall())); + } + } From efcdce1e44d3bccab5595eadd32ea0b14c6f8fca Mon Sep 17 00:00:00 2001 From: martin-mann Date: Wed, 9 Oct 2019 17:50:42 +0200 Subject: [PATCH 058/107] joint brains --- src/IntaRNA/PredictionTrackerBasePairProb.cpp | 424 ++++++++++----- src/IntaRNA/PredictionTrackerBasePairProb.h | 11 +- tests/PredictionTrackerBasePairProb_test.cpp | 510 +++++++++--------- 3 files changed, 547 insertions(+), 398 deletions(-) diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.cpp b/src/IntaRNA/PredictionTrackerBasePairProb.cpp index 564c2097..4eff9c4d 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.cpp +++ b/src/IntaRNA/PredictionTrackerBasePairProb.cpp @@ -67,6 +67,7 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) // cleanup additional data Z_partitionMissing.clear(); + // create index of left/right boundaries for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { // identify best interaction boundary Z_type Zstruct = it->second * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0))); @@ -81,15 +82,39 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) Interaction::BasePair left(it->first.i1, it->first.i2); Interaction::BasePair right(it->first.j1, it->first.j2); // create left index - leftIndex[left].push_back(right); + rightExt[left].push_back(right); // create right index if (seedHandler != NULL) { - rightIndex[right].push_back(left); + leftExt[right].push_back(left); } } } // it (Z_partition) + // compute all parts outside of seeds + for (auto it = Z_partition.begin(); it != Z_partition.end(); ++it) { + Interaction::BasePair leftEnd(it->first.i1, it->first.i2); + for (auto k = rightExt[leftEnd].begin(); k != rightExt[leftEnd].end(); ++k) { + if (k->first < it->first.j1 && k->second < it->first.j2) { + computeMissingZ( it->first.i1, k->first, it->first.i2, k->second + , it->first.i1, it->first.j1, it->first.i2, it->first.j2 + , predictor, seedHandler); + } + } + Interaction::BasePair rightEnd(it->first.j1, it->first.j2); + for (auto k = leftExt[rightEnd].begin(); k != leftExt[rightEnd].end(); ++k) { + if (k->first > it->first.i1 && k->second > it->first.i2) { + computeMissingZ( it->first.i1, k->first, it->first.i2, k->second + , it->first.i1, it->first.j1, it->first.i2, it->first.j2 + , predictor, seedHandler); + } + } + } // it (Z_partition) + + for (auto z = Z_partitionMissing.begin(); z != Z_partitionMissing.end(); z++) { + LOG(DEBUG) <<" newZ( "<first.i1<<":"<first.i2<<", "<first.j1<<":"<first.j2 <<" ) = "<second; + } + // compute missing Z values for seed-based predictions if (seedHandler != NULL && ( ! seedHandler->getConstraint().getExplicitSeeds().empty() @@ -101,61 +126,65 @@ updateZ( PredictorMfeEns *predictor, SeedHandler *seedHandler ) { // compute missing Z values for seed base pairs - // trace all seed base pairs - Interaction interaction = Interaction(energy.getAccessibility1().getSequence(), energy.getAccessibility2().getAccessibilityOrigin().getSequence()); const size_t sl1 = seedHandler->getSeedLength1(si1, si2); const size_t sl2 = seedHandler->getSeedLength2(si1, si2); - interaction.basePairs.push_back( energy.getBasePair(si1, si2) ); + const size_t sj1 = si1+sl1-1; + const size_t sj2 = si2+sl2-1; + const Interaction::BasePair siBP(si1, si2); + const Interaction::BasePair sjBP(sj1, sj2); + + LOG(DEBUG)<<" internal of seed "<traceBackSeed( interaction, si1, si2 ); - interaction.basePairs.push_back( energy.getBasePair(si1+sl1-1, si2+sl2-1) ); // iterate all internal seed base pairs for (size_t i = 0; i < interaction.basePairs.size(); i++) { // get index of current base pair - size_t sk1 = energy.getIndex1(interaction.basePairs[i]); - size_t sk2 = energy.getIndex2(interaction.basePairs[i]); + const size_t sk1 = energy.getIndex1(interaction.basePairs[i]); + const size_t sk2 = energy.getIndex2(interaction.basePairs[i]); + const Interaction::BasePair skBP(sk1, sk2); + LOG(DEBUG)<<" >> "<first && sk2 < it->second && Z_equal(getHybridZ(sk1, it->first, sk2, it->second, predictor), 0)) { - computeMissingZ(sk1, it->first, sk2, it->second, si1, it->first, si2, it->second, predictor, seedHandler); - Interaction::BasePair key(sk1, sk2); - Interaction::BasePair entry(it->first, it->second); - if (std::find(leftIndex[key].begin(), leftIndex[key].end(), entry) == leftIndex[key].end()) { - leftIndex[key].push_back(entry); + // iterate all r=rightExt[si] to computeMissingZ(si,sk,r) and update rightExt[sk].push(r) + for (auto seedRightExt = rightExt[siBP].begin(); seedRightExt != rightExt[siBP].end(); ++seedRightExt) { + if (sk1 < seedRightExt->first && sk2 < seedRightExt->second +// && Z_equal(getHybridZ(sk1, seedRightExt->first, sk2, seedRightExt->second, predictor), 0) + ) + { + computeMissingZ(sk1, seedRightExt->first, sk2, seedRightExt->second, si1, seedRightExt->first, si2, seedRightExt->second, predictor, seedHandler); + // update right extension index + if (std::find(rightExt[skBP].begin(), rightExt[skBP].end(), *seedRightExt) == rightExt[skBP].end()) { + rightExt[skBP].push_back(*seedRightExt); } } } // left extensions - // iterate all l=rightIndex[sj] to computeMissingZ(l,sk,sj) and update leftIndex[l].push(sk) ///////////rightIndex[sk].push(l) - Interaction::BasePair seedKey2(si1+sl1-1, si2+sl2-1); - for (auto it = rightIndex[seedKey2].begin(); it != rightIndex[seedKey2].end(); ++it) { - if (it->first < sk1 && it->second < sk2 && Z_equal(getHybridZ(it->first, sk1, it->second, sk2, predictor), 0)) { - computeMissingZ(it->first, sk1, it->second, sk2, it->first, si1+sl1-1, it->second, si2+sl2-1, predictor, seedHandler); - Interaction::BasePair entry(sk1, sk2); - Interaction::BasePair key(it->first, it->second); - if (std::find(leftIndex[key].begin(), leftIndex[key].end(), entry) == leftIndex[key].end()) { - leftIndex[key].push_back(entry); - } + // iterate all l=leftEx[sj] to computeMissingZ(l,sk,sj) + for (auto seedLeftExt = leftExt[sjBP].begin(); seedLeftExt != leftExt[sjBP].end(); ++seedLeftExt) { + if (seedLeftExt->first < sk1 && seedLeftExt->second < sk2 +// && Z_equal(getHybridZ(seedLeftExt->first, sk1, seedLeftExt->second, sk2, predictor), 0) + ) + { + computeMissingZ(seedLeftExt->first, sk1, seedLeftExt->second, sk2, seedLeftExt->first, sj1, seedLeftExt->second, sj2, predictor, seedHandler); } } - // init basepair hybridZ - updateHybridZ(sk1, sk1, sk2, sk2, 0); - } } @@ -201,45 +230,64 @@ computeBasePairProbs( PredictorMfeEns *predictor , const PredictorMfeEns::Site2Z_hash::const_iterator first , const PredictorMfeEns::Site2Z_hash::const_iterator last ) { + const Z_type Zinit = energy.getBoltzmannWeight(energy.getE_init()); + for (auto it = first; it != last; ++it) { Z_type bpProb = it->second * energy.getBoltzmannWeight(energy.getE(it->first.i1, it->first.j1, it->first.i2, it->first.j2, E_type(0))); - Interaction::BasePair key(it->first.j1, it->first.j2); - if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << " i: " << it->first.i1 << ":" << it->first.i2; +// LOG_IF((it->first.j1 == 2 && it->first.j2 == 2), DEBUG) + LOG(DEBUG) + << " i: " << it->first.i1 << ":" << it->first.i2 + << " j: " << it->first.j1 << ":" << it->first.j2 + ; + + Interaction::BasePair iBP(it->first.i1, it->first.i2); + Interaction::BasePair jBP(it->first.j1, it->first.j2); + + // init + if (structureProbs.find(jBP) == structureProbs.end()) { + structureProbs[jBP] = 0; + } + if (structureProbs.find(iBP) == structureProbs.end()) { + structureProbs[iBP] = 0; + } // no extension - if (predictor->getZPartition().find( Interaction::Boundary(it->first.i1, it->first.j1, it->first.i2, it->first.j2)) != predictor->getZPartition().end()) { - structureProbs[key] += (1 / predictor->getZall()) * bpProb; - if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << " - no ext: " << bpProb; + if (predictor->getZPartition().find( it->first ) != predictor->getZPartition().end()) { + structureProbs[jBP] += (1 / predictor->getZall()) * bpProb; + if (iBP != jBP) { + structureProbs[iBP] += (1 / predictor->getZall()) * bpProb; + LOG(DEBUG) <<"("<first.j1 == 2 && it->first.j2 == 2) + LOG(DEBUG) <<"("<second,0) ); + // extensions - for (auto it2 = leftIndex[key].begin(); it2 != leftIndex[key].end(); ++it2) { + if (iBP != jBP) { + for (auto it2 = rightExt[jBP].begin(); it2 != rightExt[jBP].end(); ++it2) { + + LOG(DEBUG) <<" rightExt("<first<<":"<second; + + assert( !Z_equal(getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor),0) ); // ensure extension is valid (present in original Z data) if (predictor->getZPartition().find( Interaction::Boundary(it->first.i1, it2->first, it->first.i2, it2->second)) != predictor->getZPartition().end()) { - // exclude wrong extensions of type /|/ given /| - if (it2->first - it->first.i1 == it2->second - it->first.i2 && - !(it2->first - it->first.j1 == it2->second - it->first.j2)) { - continue; - } + assert( !Z_equal(it->second, 0) ); + bpProb = it->second * getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) + // ED penalty + * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))) + / Zinit; - if (Z_equal(it->second, 0)) { - bpProb = getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) - // ED penalty - * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))); - } else { - bpProb = it->second * getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor) - // ED penalty - * energy.getBoltzmannWeight(energy.getE(it->first.i1, it2->first, it->first.i2, it2->second, E_type(0))) - / energy.getBoltzmannWeight(energy.getE_init()); - } - - structureProbs[key] += (1 / predictor->getZall()) * bpProb; - if (it->first.j1 == 2 && it->first.j2 == 2) LOG(DEBUG) << " - ext at: " << it2->first << ":" << it2->second << "=" << bpProb << " | left: " << it->second << " | right = " << getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor); + structureProbs[jBP] += (1 / predictor->getZall()) * bpProb; +// LOG_IF((it->first.j1 == 1 && it->first.j2 == 1), DEBUG) + LOG(DEBUG) + <<"("<first << ":" << it2->second << "=" << bpProb << " | left: " << it->second << " | right = " << getHybridZ(it->first.j1, it2->first, it->first.j2, it2->second, predictor); } } - + } // if not single base pair } } @@ -261,105 +309,174 @@ computeMissingZ( const size_t i1, const size_t j1 return; } - Z_type partZ = 0.0; +// // check if unknown +// if ( !Z_equal(getHybridZ(i1,j1,i2,j2,predictor),0) && !Z_equal(getHybridZ(i1,j1,i2,j2,predictor),0)) { +// return; +// } - if (!isFullSeedinRegion(i1, j1, i2, j2, seedHandler)) { - - // check if full seed outside of subregion (left or right) - if (isFullSeedinRegion(l1, i1, l2, i2, seedHandler)) { - // full seed left of subregion - - // Case 2.1 (left) - // TODO: not working -> see test case 7 - size_t seedCount = countNonOverlappingSeeds(l1, r1, l2, r2, seedHandler); - - partZ = ( - getHybridZ(l1, r1, l2, r2, predictor) - / getHybridZ(l1, i1, l2, i2, predictor) - ) * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))) - * energy.getBoltzmannWeight(energy.getE_init()) - / seedCount; - updateHybridZ(i1, j1, i2, j2, partZ); - - } else if (isFullSeedinRegion(j1, r1, j2, r2, seedHandler)) { - // full seed right of subregion - - // Case 2.1 (right) - // TODO: not working -> see test case 7 - size_t seedCount = countNonOverlappingSeeds(l1, r1, l2, r2, seedHandler); - if (i1 == 0 && i2 == 0 && j1 == 2 && j2 == 2) { - LOG(DEBUG) << "seeds: " << seedCount; - LOG(DEBUG) << getHybridZ(l1, r1, l2, r2, predictor); - LOG(DEBUG) << getHybridZ(j1, r1, j2, r2, predictor); - } + Z_type partZ = 0.0; + const Z_type fullZ = getHybridZ(l1,r1,l2,r2,predictor); + assert(!Z_equal(fullZ,0)); + const Z_type Zinit = energy.getBoltzmannWeight(energy.getE_init()); - partZ = ( - getHybridZ(l1, r1, l2, r2, predictor) - / getHybridZ(j1, r1, j2, r2, predictor) - ) * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))) - * energy.getBoltzmannWeight(energy.getE_init()) - / seedCount; - updateHybridZ(i1, j1, i2, j2, partZ); + // check if one side is existing -> easy computation + if (j1==r1 && j2==r2) { + partZ = getHybridZ(i1,r1,i2,r2,predictor); + if (!Z_equal(partZ,0)) { + updateHybridZ(l1, i1, l2, i2, fullZ/partZ*Zinit, predictor); + return; + } + partZ = getHybridZ(l1, i1, l2, i2,predictor); + if (!Z_equal(partZ,0)) { + updateHybridZ(i1,r1,i2,r2, fullZ/partZ*Zinit, predictor); + return; + } + } + if (i1==l1 && i2==l2) { + partZ = getHybridZ(l1,j1,l2,j2,predictor); + if (!Z_equal(partZ,0)) { + updateHybridZ(j1, r1, j2, r2, fullZ/partZ*Zinit, predictor); + return; + } + partZ = getHybridZ(j1, r1, j2, r2,predictor); + if (!Z_equal(partZ,0)) { + updateHybridZ(l1,j1,l2,j2, fullZ/partZ*Zinit, predictor); + return; + } + } - } else { +// if (!isFullSeedinRegion(i1, j1, i2, j2, seedHandler)) { + +// // check if full seed outside of subregion (left or right) +// if (isFullSeedinRegion(l1, i1, l2, i2, seedHandler)) { +// // full seed left of subregion +// +// // Case 2.1 (left) +// // TODO: not working -> see test case 7 +// size_t seedCount = countNonOverlappingSeeds(l1, r1, l2, r2, seedHandler); +// +// partZ = ( +// getHybridZ(l1, r1, l2, r2, predictor) +// / getHybridZ(l1, i1, l2, i2, predictor) +// ) * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))) +// * Zinit +// / seedCount; +// updateHybridZ(i1, j1, i2, j2, partZ); +// +// } else if (isFullSeedinRegion(j1, r1, j2, r2, seedHandler)) { +// // full seed right of subregion +// +// // Case 2.1 (right) +// // TODO: not working -> see test case 7 +// size_t seedCount = countNonOverlappingSeeds(l1, r1, l2, r2, seedHandler); +// if (i1 == 0 && i2 == 0 && j1 == 2 && j2 == 2) { +// LOG(DEBUG) << "seeds: " << seedCount; +// LOG(DEBUG) << getHybridZ(l1, r1, l2, r2, predictor); +// LOG(DEBUG) << getHybridZ(j1, r1, j2, r2, predictor); +// } +// +// +// partZ = ( +// getHybridZ(l1, r1, l2, r2, predictor) +// / getHybridZ(j1, r1, j2, r2, predictor) +// ) * energy.getBoltzmannWeight(energy.getE(i1,j1,i2,j2, E_type(0))) +// * Zinit +// / seedCount; +// updateHybridZ(i1, j1, i2, j2, partZ); +// +// } else { // Case 2.2 + if( (l1==i1 && l2==i2) || (r1==j2 && r2==j2) ) { + // check side of k size_t k1, k2; - bool kOnRight; - if (i1 != l1 || i2 != l2) { +// bool kOnRight; + if (i1 != l1) { // k at the left of region - kOnRight = false; +// kOnRight = false; k1 = i1; k2 = i2; } else { - kOnRight = true; +// kOnRight = true; k1 = j1; k2 = j2; } + LOG(DEBUG) <<" split seed "< > overlappingSeeds = getLeftMostSeedsAtK(j1, j2, seedHandler); + std::vector< std::pair > overlappingSeeds = getLeftMostSeedsAtK(k1, k2, l1,l2, seedHandler); // loop over overlapping seeds - for(std::vector< std::pair >::iterator it = overlappingSeeds.begin(); it != overlappingSeeds.end(); ++it) { + for(std::vector< std::pair >::iterator seedLeft = overlappingSeeds.begin(); seedLeft != overlappingSeeds.end(); ++seedLeft) { // calculate missing partition function - const size_t sl1 = seedHandler->getSeedLength1(it->first, it->second); - const size_t sl2 = seedHandler->getSeedLength2(it->first, it->second); - if (kOnRight) { - if (it->first <= l1 && it->second <= l2) { - // region completely inside seed - partZ = energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,l1,k1,l2,k2,seedHandler)); - } else { - partZ += ( - getHybridZ(l1, it->first+sl1-1, l2, it->second+sl2-1, predictor) - * energy.getBoltzmannWeight(energy.getED1(i1, k1) + energy.getED2(i2, k2)) - ) / energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,k1,it->first+sl1-1,k2,it->second+sl2-1,seedHandler)); - } - } else { - if (j1 <= it->first+sl1-1 && j2 <= it->second+sl2-1) { - // region completely inside seed - partZ = energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,k1,j1,k2,j2,seedHandler)); - } else { - partZ += ( - getHybridZ(it->first, j1, it->second, j2, predictor) - * energy.getBoltzmannWeight(energy.getED1(k1, j1) + energy.getED2(k2, j2)) - ) / energy.getBoltzmannWeight(getPartialSeedEnergy(it->first,it->second,it->first,k1,it->second,k2,seedHandler)); - } + const size_t sl1 = seedHandler->getSeedLength1(seedLeft->first, seedLeft->second); + const size_t sl2 = seedHandler->getSeedLength2(seedLeft->first, seedLeft->second); + + LOG(DEBUG)<<" >> seed "<first<<":"<second; + + // check if out of right boundary + if ( seedLeft->first + sl1 -1 > r1 || seedLeft->first + sl2 -1 > r2 ) { + continue; } - } - if (kOnRight) { - updateHybridZ(i1, k1, i2, k2, partZ); - } else { - updateHybridZ(k1, j1, k2, j2, partZ); + + // left part of seed until k + partZ = energy.getBoltzmannWeight(getPartialSeedEnergy(seedLeft->first,seedLeft->second,seedLeft->first,k1,seedLeft->second,k2,seedHandler)); + // compute right part k-r + assert( !Z_equal(getHybridZ(seedLeft->first,seedLeft->second,r1,r2,predictor),0)); + partZ = getHybridZ(seedLeft->first,seedLeft->second,r1,r2,predictor) / partZ; + // store + updateHybridZ(k1, r1, k2, r2, partZ, predictor); + updateHybridZ(l1, k1, l2, k2, fullZ/partZ*Zinit, predictor); + +// if (i1==l1 && i2==l2) { +// updateHybridZ(i1, k1, i2, k2, partZ, predictor); +// updateHybridZ(l1, k1, l2, k2, partZ, predictor); +// updateHybridZ(k1, j1, k2, j2, partZ, predictor); +// +// } else +// if (j1==r1 && j2==r2) { +// +// } + + +// if (kOnRight) { +// if (seedLeft->first <= l1 && seedLeft->second <= l2) { +// // region completely inside seed +// partZ = energy.getBoltzmannWeight(getPartialSeedEnergy(seedLeft->first,seedLeft->second,l1,k1,l2,k2,seedHandler)); +// } else { +// partZ += ( +// getHybridZ(l1, seedLeft->first+sl1-1, l2, seedLeft->second+sl2-1, predictor) +// * energy.getBoltzmannWeight(energy.getED1(i1, k1) + energy.getED2(i2, k2)) +// ) / energy.getBoltzmannWeight(getPartialSeedEnergy(seedLeft->first,seedLeft->second,k1,seedLeft->first+sl1-1,k2,seedLeft->second+sl2-1,seedHandler)); +// } +// } else { +// if (j1 <= seedLeft->first+sl1-1 && j2 <= seedLeft->second+sl2-1) { +// // region completely inside seed +// partZ = energy.getBoltzmannWeight(getPartialSeedEnergy(seedLeft->first,seedLeft->second,k1,j1,k2,j2,seedHandler)); +// } else { +// partZ += ( +// getHybridZ(seedLeft->first, j1, seedLeft->second, j2, predictor) +// * energy.getBoltzmannWeight(energy.getED1(k1, j1) + energy.getED2(k2, j2)) +// ) / energy.getBoltzmannWeight(getPartialSeedEnergy(seedLeft->first,seedLeft->second,seedLeft->first,k1,seedLeft->second,k2,seedHandler)); +// } +// } } +// if (kOnRight) { +// updateHybridZ(i1, k1, i2, k2, partZ); +// } else { +// updateHybridZ(k1, j1, k2, j2, partZ); +// } + +// } else { +// assert( false /* i-j not left/right bound */ ); } - } +// } } @@ -433,18 +550,37 @@ isFullSeedinRegion( const size_t i1, const size_t j1 std::vector< std::pair > PredictionTrackerBasePairProb:: getLeftMostSeedsAtK( const size_t k1, const size_t k2 + , const size_t i1min, const size_t i2min , SeedHandler* seedHandler ) { std::vector< std::pair > seeds; size_t maxSeedLength = seedHandler->getConstraint().getBasePairs(); - size_t i1 = (k1 < maxSeedLength) ? 0 : k1 - maxSeedLength + 1; - size_t i2 = (k2 < maxSeedLength) ? 0 : k2 - maxSeedLength + 1; + size_t i1 = std::max( i1min, k1 - std::min(k1, maxSeedLength-1)); + size_t i2 = std::max( i2min, k2 - std::min(k2, maxSeedLength-1)); + + Interaction tmpInter(energy.getAccessibility1().getSequence(),energy.getAccessibility2().getAccessibilityOrigin().getSequence()); + // TODO works only for seedNoBulge : add "getMaxSeedLength1|2() to SeedHandler with implementations in subclasses" size_t si1 = RnaSequence::lastPos, si2 = RnaSequence::lastPos; while( seedHandler->updateToNextSeed(si1, si2, i1, k1, i2, k2) ) { - // check if k is part of seed - if (k1 - si1 != k2 - si2) { + // check if k is part of seed (inner base pair) + if ( si1>=k1 + || si2>=k2 + || (k1 >= si1+seedHandler->getSeedLength1(si1,si2)-1) + || (k2 >= si2+seedHandler->getSeedLength2(si1,si2)-1) ) + { + continue; + } + + // check if k is truely bp of seed + tmpInter.basePairs.clear(); + seedHandler->traceBackSeed(tmpInter,si1,si2); + bool seedBpNotFound = true; + for( auto bp = tmpInter.basePairs.begin(); seedBpNotFound && bp!=tmpInter.basePairs.end(); bp++) { + seedBpNotFound = (bp->first != k1) || (bp->second != k2); + } + if (seedBpNotFound) { continue; } @@ -459,7 +595,7 @@ getLeftMostSeedsAtK( const size_t k1, const size_t k2 found = true; break; } - } + } if (!found) { seeds.push_back(std::make_pair(si1, si2)); } @@ -560,10 +696,14 @@ void PredictionTrackerBasePairProb:: updateHybridZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2 - , const Z_type partZ ) + , const Z_type partZ + , PredictorMfeEns *predictor ) { - Interaction::Boundary key(i1,j1,i2,j2); - Z_partitionMissing[key] = partZ; + // store if unknown + if (Z_equal(getHybridZ(i1,j1,i2,j2,predictor),0)) { + Interaction::Boundary key(i1,j1,i2,j2); + Z_partitionMissing[key] = partZ; + } } //////////////////////////////////////////////////////////////////////////// diff --git a/src/IntaRNA/PredictionTrackerBasePairProb.h b/src/IntaRNA/PredictionTrackerBasePairProb.h index cf9f1566..d8c1601f 100644 --- a/src/IntaRNA/PredictionTrackerBasePairProb.h +++ b/src/IntaRNA/PredictionTrackerBasePairProb.h @@ -116,6 +116,8 @@ class PredictionTrackerBasePairProb: public PredictionTracker * Get leftmost seeds containing basepair (k1, k2) * @param k1 base pair index * @param k2 base pair index + * @param i1min minimal base pair index for seed starts + * @param i2min minimal base pair index for seed starts * @param seedHandler the seedHandler of the predictor * * @return vector of pairs containing the left-most seed of each @@ -123,6 +125,7 @@ class PredictionTrackerBasePairProb: public PredictionTracker */ std::vector< std::pair > getLeftMostSeedsAtK( const size_t k1, const size_t k2 + , const size_t i1min, const size_t i2min , SeedHandler* seedHandler ); /** @@ -177,11 +180,13 @@ class PredictionTrackerBasePairProb: public PredictionTracker * @param i2 region index * @param j2 region index * @param partZ the new partition function for givent region + * @param predictor the predictor providing the probability information */ void updateHybridZ( const size_t i1, const size_t j1 , const size_t i2, const size_t j2 - , const Z_type partZ ); + , const Z_type partZ + , PredictorMfeEns * predictor ); /** * Counts the number of non-overlapping seeds in a given region @@ -243,10 +248,10 @@ class PredictionTrackerBasePairProb: public PredictionTracker PredictorMfeEns::Site2Z_hash Z_partitionMissing; //! left side index - BasePairIndex leftIndex; + BasePairIndex rightExt; //! right side index - BasePairIndex rightIndex; + BasePairIndex leftExt; //! postscript template for dotplots const char* dotplotTemplate = diff --git a/tests/PredictionTrackerBasePairProb_test.cpp b/tests/PredictionTrackerBasePairProb_test.cpp index 316ee9b3..37d6b4ea 100644 --- a/tests/PredictionTrackerBasePairProb_test.cpp +++ b/tests/PredictionTrackerBasePairProb_test.cpp @@ -32,165 +32,166 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) // setup easylogging++ stuff if not already done #include "testEasyLoggingSetup.icc" - SECTION("base pair probs - case 1 noseed") { - RnaSequence r1("r1", "GG"); - RnaSequence r2("r2", "CC"); - AccessibilityDisabled acc1(r1, 0, NULL); - AccessibilityDisabled acc2(r2, 0, NULL); - ReverseAccessibility racc(acc2); - InteractionEnergyBasePair energy(acc1, racc); - - OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); - OutputHandlerInteractionList out(outC, 1); - - IndexRange idx1(0,r1.lastPos); - IndexRange idx2(0,r2.lastPos); - - PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); - PredictorMfeEns2d predictor(energy, out, tracker); - - predictor.predict(idx1,idx2); - - std::vector wBP = getBPWeights(energy, 2); - - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, &predictor), wBP[1] / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 0, &predictor), wBP[1] / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, &predictor), (wBP[1] + wBP[2]) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), (wBP[1] + wBP[2]) / predictor.getZall())); - } - - SECTION("base pair probs - case 1 seed") { - RnaSequence r1("r1", "GG"); - RnaSequence r2("r2", "CC"); - AccessibilityDisabled acc1(r1, 0, NULL); - AccessibilityDisabled acc2(r2, 0, NULL); - ReverseAccessibility racc(acc2); - InteractionEnergyBasePair energy(acc1, racc); - - OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,true,false); - OutputHandlerInteractionList out(outC, 1); - - IndexRange idx1(0,r1.lastPos); - IndexRange idx2(0,r2.lastPos); - - PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); - SeedConstraint sC(2,0,0,0,0 - , AccessibilityDisabled::ED_UPPER_BOUND - , 0 - , IndexRangeList("") - , IndexRangeList("") - , "" - , false, false - ); - - PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); - predictor.predict(idx1,idx2); - - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 0, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, &predictor), 1)); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), 1)); - } - - SECTION("base pair probs - case 2 noseed") { - RnaSequence r1("r1", "GGG"); - RnaSequence r2("r2", "CCC"); - AccessibilityDisabled acc1(r1, 0, NULL); - AccessibilityDisabled acc2(r2, 0, NULL); - ReverseAccessibility racc(acc2); - InteractionEnergyBasePair energy(acc1, racc); - - OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); - OutputHandlerInteractionList out(outC, 1); - - IndexRange idx1(0,r1.lastPos); - IndexRange idx2(0,r2.lastPos); - - PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); - PredictorMfeEns2d predictor(energy, out, tracker); - - predictor.predict(idx1,idx2); - - std::vector wBP = getBPWeights(energy, 3); - - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, &predictor), (wBP[1] + 2 * wBP[2]) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 0, &predictor), (wBP[1] + 2 * wBP[2]) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 1, &predictor), (wBP[1] + 2 * wBP[2]) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, &predictor), (wBP[1] + 2 * wBP[2]) / predictor.getZall())); - - REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, &predictor), wBP[1] / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 0, &predictor), wBP[1] / predictor.getZall())); - - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, &predictor), (wBP[1] + 4 * wBP[2] + wBP[3]) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, &predictor), (wBP[1] + 4 * wBP[2] + wBP[3]) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), (wBP[1] + 2 * wBP[2] + wBP[3]) / predictor.getZall())); - } - - SECTION("base pair probs - case 2 seed") { - RnaSequence r1("r1", "GGG"); - RnaSequence r2("r2", "CCC"); - AccessibilityDisabled acc1(r1, 0, NULL); - AccessibilityDisabled acc2(r2, 0, NULL); - ReverseAccessibility racc(acc2); - InteractionEnergyBasePair energy(acc1, racc); - - OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,1,1); - OutputHandlerInteractionList out(outC, 1); - - IndexRange idx1(0,r1.lastPos); - IndexRange idx2(0,r2.lastPos); - - PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); - SeedConstraint sC(3,0,0,0,0 - , AccessibilityDisabled::ED_UPPER_BOUND - , 0 - , IndexRangeList("") - , IndexRangeList("") - , "" - , false, false - ); - - PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); - predictor.predict(idx1,idx2); - - REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 0, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 1, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, &predictor), 0)); - - REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, &predictor), 0)); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 0, &predictor), 0)); - - REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, &predictor), 1)); - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, &predictor), 1)); - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), 1)); - } - - SECTION("base pair probs - case 3 noseed") { - RnaSequence r1("r1", "GGCGC"); - RnaSequence r2("r2", "GGCC"); - AccessibilityDisabled acc1(r1, 0, NULL); - AccessibilityDisabled acc2(r2, 0, NULL); - ReverseAccessibility racc(acc2); - InteractionEnergyBasePair energy(acc1, racc); - - OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); - OutputHandlerInteractionList out(outC, 1); - - IndexRange idx1(0,r1.lastPos); - IndexRange idx2(0,r2.lastPos); - - PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); - PredictorMfeEns2d predictor(energy, out, tracker); - - predictor.predict(idx1,idx2); - - std::vector wBP = getBPWeights(energy, 4); - - REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), (wBP[1] + 5 * wBP[2] + 5 * wBP[3] + wBP[4]) / predictor.getZall())); - } +// SECTION("base pair probs - case 1 noseed") { +// RnaSequence r1("r1", "GG"); +// RnaSequence r2("r2", "CC"); +// AccessibilityDisabled acc1(r1, 0, NULL); +// AccessibilityDisabled acc2(r2, 0, NULL); +// ReverseAccessibility racc(acc2); +// InteractionEnergyBasePair energy(acc1, racc); +// +// OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); +// OutputHandlerInteractionList out(outC, 1); +// +// IndexRange idx1(0,r1.lastPos); +// IndexRange idx2(0,r2.lastPos); +// +// PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); +// PredictorMfeEns2d predictor(energy, out, tracker); +// +// predictor.predict(idx1,idx2); +// +// std::vector wBP = getBPWeights(energy, 2); +// +// REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, &predictor), wBP[1] / predictor.getZall())); +// REQUIRE(Z_equal(tracker->getBasePairProb(1, 0, &predictor), wBP[1] / predictor.getZall())); +// REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, &predictor), (wBP[1] + wBP[2]) / predictor.getZall())); +// REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), (wBP[1] + wBP[2]) / predictor.getZall())); +// } +// +// SECTION("base pair probs - case 1 seed") { +// RnaSequence r1("r1", "GG"); +// RnaSequence r2("r2", "CC"); +// AccessibilityDisabled acc1(r1, 0, NULL); +// AccessibilityDisabled acc2(r2, 0, NULL); +// ReverseAccessibility racc(acc2); +// InteractionEnergyBasePair energy(acc1, racc); +// +// OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,true,false); +// OutputHandlerInteractionList out(outC, 1); +// +// IndexRange idx1(0,r1.lastPos); +// IndexRange idx2(0,r2.lastPos); +// +// PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); +// SeedConstraint sC(2,0,0,0,0 +// , AccessibilityDisabled::ED_UPPER_BOUND +// , 0 +// , IndexRangeList("") +// , IndexRangeList("") +// , "" +// , false, false +// ); +// +// PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); +// predictor.predict(idx1,idx2); +// +// REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, &predictor), 0)); +// REQUIRE(Z_equal(tracker->getBasePairProb(1, 0, &predictor), 0)); +// REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, &predictor), 1)); +// REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), 1)); +// } +// +// SECTION("base pair probs - case 2 noseed") { +// RnaSequence r1("r1", "GGG"); +// RnaSequence r2("r2", "CCC"); +// AccessibilityDisabled acc1(r1, 0, NULL); +// AccessibilityDisabled acc2(r2, 0, NULL); +// ReverseAccessibility racc(acc2); +// InteractionEnergyBasePair energy(acc1, racc); +// +// OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); +// OutputHandlerInteractionList out(outC, 1); +// +// IndexRange idx1(0,r1.lastPos); +// IndexRange idx2(0,r2.lastPos); +// +// PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); +// PredictorMfeEns2d predictor(energy, out, tracker); +// +// predictor.predict(idx1,idx2); +// +// std::vector wBP = getBPWeights(energy, 3); +// +// REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, &predictor), (wBP[1] + 2 * wBP[2]) / predictor.getZall())); +// REQUIRE(Z_equal(tracker->getBasePairProb(1, 0, &predictor), (wBP[1] + 2 * wBP[2]) / predictor.getZall())); +// REQUIRE(Z_equal(tracker->getBasePairProb(2, 1, &predictor), (wBP[1] + 2 * wBP[2]) / predictor.getZall())); +// REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, &predictor), (wBP[1] + 2 * wBP[2]) / predictor.getZall())); +// +// REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, &predictor), wBP[1] / predictor.getZall())); +// REQUIRE(Z_equal(tracker->getBasePairProb(2, 0, &predictor), wBP[1] / predictor.getZall())); +// +// REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, &predictor), (wBP[1] + 4 * wBP[2] + wBP[3]) / predictor.getZall())); +// REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, &predictor), (wBP[1] + 4 * wBP[2] + wBP[3]) / predictor.getZall())); +// REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), (wBP[1] + 2 * wBP[2] + wBP[3]) / predictor.getZall())); +// } +// +// SECTION("base pair probs - case 2 seed") { +// RnaSequence r1("r1", "GGG"); +// RnaSequence r2("r2", "CCC"); +// AccessibilityDisabled acc1(r1, 0, NULL); +// AccessibilityDisabled acc2(r2, 0, NULL); +// ReverseAccessibility racc(acc2); +// InteractionEnergyBasePair energy(acc1, racc); +// +// OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,1,1); +// OutputHandlerInteractionList out(outC, 1); +// +// IndexRange idx1(0,r1.lastPos); +// IndexRange idx2(0,r2.lastPos); +// +// PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); +// SeedConstraint sC(3,0,0,0,0 +// , AccessibilityDisabled::ED_UPPER_BOUND +// , 0 +// , IndexRangeList("") +// , IndexRangeList("") +// , "" +// , false, false +// ); +// +// PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); +// predictor.predict(idx1,idx2); +// +// REQUIRE(Z_equal(tracker->getBasePairProb(0, 1, &predictor), 0)); +// REQUIRE(Z_equal(tracker->getBasePairProb(1, 0, &predictor), 0)); +// REQUIRE(Z_equal(tracker->getBasePairProb(2, 1, &predictor), 0)); +// REQUIRE(Z_equal(tracker->getBasePairProb(1, 2, &predictor), 0)); +// +// REQUIRE(Z_equal(tracker->getBasePairProb(0, 2, &predictor), 0)); +// REQUIRE(Z_equal(tracker->getBasePairProb(2, 0, &predictor), 0)); +// +// REQUIRE(Z_equal(tracker->getBasePairProb(0, 0, &predictor), 1)); +// REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, &predictor), 1)); +// REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), 1)); +// } +// +// SECTION("base pair probs - case 3 noseed") { +// RnaSequence r1("r1", "GGCGC"); +// RnaSequence r2("r2", "GGCC"); +// AccessibilityDisabled acc1(r1, 0, NULL); +// AccessibilityDisabled acc2(r2, 0, NULL); +// ReverseAccessibility racc(acc2); +// InteractionEnergyBasePair energy(acc1, racc); +// +// OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,100); +// OutputHandlerInteractionList out(outC, 1); +// +// IndexRange idx1(0,r1.lastPos); +// IndexRange idx2(0,r2.lastPos); +// +// PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); +// PredictorMfeEns2d predictor(energy, out, tracker); +// +// predictor.predict(idx1,idx2); +// +// std::vector wBP = getBPWeights(energy, 4); +// +// REQUIRE(Z_equal(tracker->getBasePairProb(1, 1, &predictor), (wBP[1] + 5 * wBP[2] + 5 * wBP[3] + wBP[4]) / predictor.getZall())); +// } SECTION("base pair probs - case 4 seed") { + LOG(DEBUG)<<"\n\n test case 4\n"; RnaSequence r1("r1", "GGGG"); RnaSequence r2("r2", "CCCC"); AccessibilityDisabled acc1(r1, 0, NULL); @@ -214,12 +215,15 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) , false, false ); + PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); predictor.predict(idx1,idx2); std::vector wBP = getBPWeights(energy, 4); + LOG(DEBUG) <<" w 1 "<getBasePairProb(0, 0, &predictor), (wBP[3] + wBP[4]) / predictor.getZall())); + LOG(DEBUG) <<"Z(1,1)"<getBasePairProb(1, 1, &predictor)*predictor.getZall() <<" Zall "<getBasePairProb(1, 1, &predictor), (2 * wBP[3] + wBP[4]) / predictor.getZall())); REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, &predictor), (2 * wBP[3] + wBP[4]) / predictor.getZall())); REQUIRE(Z_equal(tracker->getBasePairProb(3, 3, &predictor), (wBP[3] + wBP[4]) / predictor.getZall())); @@ -233,101 +237,101 @@ TEST_CASE( "PredictionTrackerBasePairProb", "[PredictionTrackerBasePairProb]" ) REQUIRE(Z_equal(tracker->getBasePairProb(1, 0, &predictor), wBP[3] / predictor.getZall())); } - SECTION("base pair probs - case 5 seed") { - RnaSequence r1("r1", "GGGGG"); - RnaSequence r2("r2", "CCCCC"); - AccessibilityDisabled acc1(r1, 0, NULL); - AccessibilityDisabled acc2(r2, 0, NULL); - ReverseAccessibility racc(acc2); - InteractionEnergyBasePair energy(acc1, racc); - - OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,1,1); - OutputHandlerInteractionList out(outC, 1); - - IndexRange idx1(0,r1.lastPos); - IndexRange idx2(0,r2.lastPos); - - PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); - SeedConstraint sC(3,0,0,0,0 - , AccessibilityDisabled::ED_UPPER_BOUND - , 0 - , IndexRangeList("") - , IndexRangeList("") - , "" - , false, false - ); - - PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); - predictor.predict(idx1,idx2); - - std::vector wBP = getBPWeights(energy, 5); - - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, &predictor), (3 * wBP[3] + 6 * wBP[4] + wBP[5]) / predictor.getZall())); - } - - SECTION("base pair probs - case 6 seed") { - RnaSequence r1("r1", "GGGGGGG"); - RnaSequence r2("r2", "CCCCCCC"); - AccessibilityDisabled acc1(r1, 0, NULL); - AccessibilityDisabled acc2(r2, 0, NULL); - ReverseAccessibility racc(acc2); - InteractionEnergyBasePair energy(acc1, racc); - - OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,1,1); - OutputHandlerInteractionList out(outC, 1); - - IndexRange idx1(0,r1.lastPos); - IndexRange idx2(0,r2.lastPos); - - PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); - SeedConstraint sC(5,0,0,0,0 - , AccessibilityDisabled::ED_UPPER_BOUND - , 0 - , IndexRangeList("") - , IndexRangeList("") - , "" - , false, false - ); - - PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); - predictor.predict(idx1,idx2); - - std::vector wBP = getBPWeights(energy, 7); - - REQUIRE(Z_equal(tracker->getBasePairProb(3, 3, &predictor), (3 * wBP[5] + 6 * wBP[6] + wBP[7]) / predictor.getZall())); - } - - SECTION("base pair probs - case 7 seed") { - RnaSequence r1("r1", "GGGGGG"); - RnaSequence r2("r2", "CCCCCC"); - AccessibilityDisabled acc1(r1, 0, NULL); - AccessibilityDisabled acc2(r2, 0, NULL); - ReverseAccessibility racc(acc2); - InteractionEnergyBasePair energy(acc1, racc); - - OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,1,1); - OutputHandlerInteractionList out(outC, 1); - - IndexRange idx1(0,r1.lastPos); - IndexRange idx2(0,r2.lastPos); - - PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); - SeedConstraint sC(4,0,0,0,0 - , AccessibilityDisabled::ED_UPPER_BOUND - , 0 - , IndexRangeList("") - , IndexRangeList("") - , "" - , false, false - ); - - PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); - predictor.predict(idx1,idx2); - - std::vector wBP = getBPWeights(energy, 6); - - REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, &predictor), (3 * wBP[4] + 6 * wBP[5] + wBP[6]) / predictor.getZall())); - REQUIRE(Z_equal(tracker->getBasePairProb(3, 3, &predictor), (3 * wBP[4] + 6 * wBP[5] + wBP[6]) / predictor.getZall())); - } +// SECTION("base pair probs - case 5 seed") { +// RnaSequence r1("r1", "GGGGG"); +// RnaSequence r2("r2", "CCCCC"); +// AccessibilityDisabled acc1(r1, 0, NULL); +// AccessibilityDisabled acc2(r2, 0, NULL); +// ReverseAccessibility racc(acc2); +// InteractionEnergyBasePair energy(acc1, racc); +// +// OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,1,1); +// OutputHandlerInteractionList out(outC, 1); +// +// IndexRange idx1(0,r1.lastPos); +// IndexRange idx2(0,r2.lastPos); +// +// PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); +// SeedConstraint sC(3,0,0,0,0 +// , AccessibilityDisabled::ED_UPPER_BOUND +// , 0 +// , IndexRangeList("") +// , IndexRangeList("") +// , "" +// , false, false +// ); +// +// PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); +// predictor.predict(idx1,idx2); +// +// std::vector wBP = getBPWeights(energy, 5); +// +// REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, &predictor), (3 * wBP[3] + 6 * wBP[4] + wBP[5]) / predictor.getZall())); +// } +// +// SECTION("base pair probs - case 6 seed") { +// RnaSequence r1("r1", "GGGGGGG"); +// RnaSequence r2("r2", "CCCCCCC"); +// AccessibilityDisabled acc1(r1, 0, NULL); +// AccessibilityDisabled acc2(r2, 0, NULL); +// ReverseAccessibility racc(acc2); +// InteractionEnergyBasePair energy(acc1, racc); +// +// OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,1,1); +// OutputHandlerInteractionList out(outC, 1); +// +// IndexRange idx1(0,r1.lastPos); +// IndexRange idx2(0,r2.lastPos); +// +// PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); +// SeedConstraint sC(5,0,0,0,0 +// , AccessibilityDisabled::ED_UPPER_BOUND +// , 0 +// , IndexRangeList("") +// , IndexRangeList("") +// , "" +// , false, false +// ); +// +// PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); +// predictor.predict(idx1,idx2); +// +// std::vector wBP = getBPWeights(energy, 7); +// +// REQUIRE(Z_equal(tracker->getBasePairProb(3, 3, &predictor), (3 * wBP[5] + 6 * wBP[6] + wBP[7]) / predictor.getZall())); +// } +// +// SECTION("base pair probs - case 7 seed") { +// RnaSequence r1("r1", "GGGGGG"); +// RnaSequence r2("r2", "CCCCCC"); +// AccessibilityDisabled acc1(r1, 0, NULL); +// AccessibilityDisabled acc2(r2, 0, NULL); +// ReverseAccessibility racc(acc2); +// InteractionEnergyBasePair energy(acc1, racc); +// +// OutputConstraint outC(1,OutputConstraint::OVERLAP_SEQ2,0,10000,0,0,0,1,1); +// OutputHandlerInteractionList out(outC, 1); +// +// IndexRange idx1(0,r1.lastPos); +// IndexRange idx2(0,r2.lastPos); +// +// PredictionTrackerBasePairProb * tracker = new PredictionTrackerBasePairProb(energy, ""); +// SeedConstraint sC(4,0,0,0,0 +// , AccessibilityDisabled::ED_UPPER_BOUND +// , 0 +// , IndexRangeList("") +// , IndexRangeList("") +// , "" +// , false, false +// ); +// +// PredictorMfeEns2dSeedExtension predictor(energy, out, tracker, new SeedHandlerNoBulge(energy, sC)); +// predictor.predict(idx1,idx2); +// +// std::vector wBP = getBPWeights(energy, 6); +// +// REQUIRE(Z_equal(tracker->getBasePairProb(2, 2, &predictor), (3 * wBP[4] + 6 * wBP[5] + wBP[6]) / predictor.getZall())); +// REQUIRE(Z_equal(tracker->getBasePairProb(3, 3, &predictor), (3 * wBP[4] + 6 * wBP[5] + wBP[6]) / predictor.getZall())); +// } } From 6bfd17a9336482ed58ffd1a668369e6f8839adf9 Mon Sep 17 00:00:00 2001 From: martin-mann Date: Wed, 9 Oct 2019 17:51:03 +0200 Subject: [PATCH 059/107] binary removed --- src/bin/IntaRNA | Bin 3718652 -> 0 bytes 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100755 src/bin/IntaRNA diff --git a/src/bin/IntaRNA b/src/bin/IntaRNA deleted file mode 100755 index ef9606dd6d13b54e4e8f7419c314f55b060d2267..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 3718652 zcmeFaeSB2K^*_EbS%?bWphn^Y8q2Cdd`PO)q=;^W$X(rN6woMYPz0eqkitfzD8}xt zGNe}`+N<1`Fy@Z@NZQwpD*5UB;I_!gYnPAznYq= z^5GR1SDb$?Q#1dvGC#ZhBA!*Kpr&SIMfJ!`5Gg+wbWk*Zlu=K zjGc7dl(c|5<7+KGSmY5rLu&-TsUN%htEm|`p=SK#%dZ`$Av)tLoN}b#Tl1Nwgx_BJ zI^(4t?}P%>)C?;hS?&aDP$JUIiA3Lr#QWLrSiq7(F-LCQF4bTMg+e@FWCH?=Jnkz4lT<-nOq|aA) zwCKzC=Q}+U-+QJHCMq&{ngZ5F=fi2G(=~7!6_P_*VuXK zbHtQFAoxyBeRh#=@CFB;N5?$sq5Dp{ILg=7kwh0|7y540_?kRr_Ka`rq-(F8be#*{ z8Q&TQU(f}>(<|Su?bY)EKk8b^H1YD$*I3HzUHYKU*1oq56ttxcE-2H 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