Address review comments

chen-jialan · Nov 4, 2020 · a06c676 · a06c676
1 parent 6afc19e
commit a06c676
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Showing 7 changed files with 67 additions and 40 deletions.
diff --git a/regtest/core/rt-make-value/main.cpp b/regtest/core/rt-make-value/main.cpp
@@ -11,14 +11,14 @@ using namespace PLMD;
 
 int testConstructor(std::ofstream &ofs) {
   ofs << "testConstructor" << std::endl;
-  Value *value = new Value();
+  std::unique_ptr<Value> value (new Value());
   ofs << value->get() << std::endl;
   return 0;
 }
 
 int testConstructorWithName(std::ofstream &ofs) {
   ofs << "testConstructorWithName" << std::endl;
-  Value *value = new Value("name");
+  std::unique_ptr<Value> value (new Value());
   ofs << value->get() << std::endl;
   return 0;
 }

diff --git a/regtest/tools/rt-make-angle/main.cpp b/regtest/tools/rt-make-angle/main.cpp
@@ -33,8 +33,8 @@ int testCompute4Vectors45Degrees(std::ofstream &ofs) {
   Angle angle;
   double result = angle.compute(vector1, vector2, d1, d2);
   ofs << result << std::endl;
-  ofs << d1[0] << " " << d1[1] << " " << d1[2] << std::endl;
-  ofs << d2[0] << " " << d2[1] << " " << d2[2] << std::endl;
+  ofs << d1 << std::endl;
+  ofs << d2 << std::endl;
   return 0;
 }
 
@@ -46,8 +46,8 @@ int testCompute4VectorsParallel(std::ofstream &ofs) {
   Angle angle;
   double result = angle.compute(vector1, vector2, d1, d2);
   ofs << result << std::endl;
-  ofs << d1[0] << " " << d1[1] << " " << d1[2] << std::endl;
-  ofs << d2[0] << " " << d2[1] << " " << d2[2] << std::endl;
+  ofs << d1 << std::endl;
+  ofs << d2 << std::endl;
   return 0;
 }
 
@@ -59,8 +59,8 @@ int testCompute4VectorsAntiParallel(std::ofstream &ofs) {
   Angle angle;
   double result = angle.compute(vector1, vector2, d1, d2);
   ofs << result << std::endl;
-  ofs << d1[0] << " " << d1[1] << " " << d1[2] << std::endl;
-  ofs << d2[0] << " " << d2[1] << " " << d2[2] << std::endl;
+  ofs << d1 << std::endl;
+  ofs << d2 << std::endl;
   return 0;
 }
 

diff --git a/regtest/tools/rt-make-grid/main.cpp b/regtest/tools/rt-make-grid/main.cpp
@@ -15,6 +15,7 @@ std::unique_ptr<GridBase> createGrid() {
   const std::vector<Value *> grid_args_ = {value};
   std::unique_ptr<GridBase> gridBase = GridBase::create(
       "external.bias", grid_args_, gridfile, false, false, false);
+  delete value;
   return gridBase;
 }
 

diff --git a/regtest/tools/rt-make-lattice-reduction/main.cpp b/regtest/tools/rt-make-lattice-reduction/main.cpp
@@ -7,7 +7,7 @@ using namespace PLMD;
 
 int testReduce(std::ofstream &ofs) {
   ofs << "testReduce2" << std::endl;
-  Tensor *tensor = new Tensor(1.0, 2.0, 3.0, 5.0, 4.0, 3.0, 10.0, 8.0, 2.0);
+  std::unique_ptr<Tensor> tensor (new Tensor(1.0, 2.0, 3.0, 5.0, 4.0, 3.0, 10.0, 8.0, 2.0));
   LatticeReduction::reduce(*tensor);
   ofs << tensor->getRow(0)[0] << " " << tensor->getRow(0)[1] << " " << tensor->getRow(0)[2] << std::endl;
   ofs << tensor->getRow(1)[0] << " " << tensor->getRow(1)[1] << " " << tensor->getRow(1)[2] << std::endl;
@@ -17,7 +17,7 @@ int testReduce(std::ofstream &ofs) {
 
 int testReduceSlow(std::ofstream &ofs) {
   ofs << "testReduceSlow" << std::endl;
-  Tensor *tensor = new Tensor(1.0, 2.0, 3.0, 5.0, 4.0, 3.0, 10.0, 8.0, 2.0);
+  std::unique_ptr<Tensor> tensor (new Tensor(1.0, 2.0, 3.0, 5.0, 4.0, 3.0, 10.0, 8.0, 2.0));
   LatticeReduction::reduceSlow(*tensor);
   ofs << tensor->getRow(0)[0] << " " << tensor->getRow(0)[1] << " " << tensor->getRow(0)[2] << std::endl;
   ofs << tensor->getRow(1)[0] << " " << tensor->getRow(1)[1] << " " << tensor->getRow(1)[2] << std::endl;
@@ -27,7 +27,7 @@ int testReduceSlow(std::ofstream &ofs) {
 
 int testReduceFast(std::ofstream &ofs) {
   ofs << "testReduceFast" << std::endl;
-  Tensor *tensor = new Tensor(1.0, 2.0, 3.0, 5.0, 4.0, 3.0, 10.0, 8.0, 2.0);
+  std::unique_ptr<Tensor> tensor (new Tensor(1.0, 2.0, 3.0, 5.0, 4.0, 3.0, 10.0, 8.0, 2.0));
   LatticeReduction::reduceFast(*tensor);
   ofs << tensor->getRow(0)[0] << " " << tensor->getRow(0)[1] << " " << tensor->getRow(0)[2] << std::endl;
   ofs << tensor->getRow(1)[0] << " " << tensor->getRow(1)[1] << " " << tensor->getRow(1)[2] << std::endl;
@@ -37,7 +37,7 @@ int testReduceFast(std::ofstream &ofs) {
 
 int testIsReduced(std::ofstream &ofs) {
   ofs << "testIsReduced" << std::endl;
-  Tensor *tensor = new Tensor(1.0, 2.0, 3.0, 5.0, 4.0, 3.0, 10.0, 8.0, 2.0);
+  std::unique_ptr<Tensor> tensor (new Tensor(1.0, 2.0, 3.0, 5.0, 4.0, 3.0, 10.0, 8.0, 2.0));
   bool result1 = LatticeReduction::isReduced(*tensor);
   ofs << result1 << std::endl;
   LatticeReduction::reduce(*tensor);

diff --git a/regtest/tools/rt-make-random/main.cpp b/regtest/tools/rt-make-random/main.cpp
@@ -13,70 +13,93 @@ int testConstructor(std::ofstream &ofs) {
 
 int testRandU01(std::ofstream &ofs) {
   ofs << "testRandU01" << std::endl;
-  Random *random = new Random("random");
-  ofs << random->RandU01() << std::endl;
-  random->IncreasedPrecis(true);
-  ofs << random->RandU01() << std::endl;
+  Random random("random");
+  ofs << random.RandU01() << std::endl;
+  random.IncreasedPrecis(true);
+  ofs << random.RandU01() << std::endl;
   return 0;
 }
 
 int testU01d(std::ofstream &ofs) {
   ofs << "testU01d" << std::endl;
-  Random *random = new Random("random");
-  ofs << random->U01d() << std::endl;
+  Random random("random");
+  ofs << random.U01d() << std::endl;
   return 0;
 }
 
 int testU01(std::ofstream &ofs) {
   ofs << "testU01" << std::endl;
-  Random *random = new Random("random");
-  ofs << random->U01() << std::endl;
+  Random random("random");
+  ofs << random.U01() << std::endl;
   return 0;
 }
 
 int testWriteStateFull(std::ofstream &ofs) {
   ofs << "testWriteStateFull" << std::endl;
-  Random *random = new Random("random");
-  random->WriteStateFull(ofs);
+  Random random("random");
+  random.WriteStateFull(ofs);
   return 0;
 }
 
-int testString(std::ofstream &ofs) {
-  ofs << "testString" << std::endl;
-  Random *random = new Random("random");
+int testStringSimple(std::ofstream &ofs) {
+  ofs << "testStringSimple" << std::endl;
+  Random random("random");
   std::string str = "";
-  random->toString(str);
+  random.U01();
+  random.toString(str);
   ofs << str << std::endl;
-  random->fromString(str);
+  random.fromString(str);
+  return 0;
+}
+
+int testStringComplex(std::ofstream &ofs) {
+  ofs << "testStringComplex" << std::endl;
+  Random random("random");
+  std::string str = "";
+  random.toString(str);
+  ofs << str << std::endl;
+  random.fromString(str);
   return 0;
 }
 
 int testGaussian(std::ofstream &ofs) {
   ofs << "testGaussian" << std::endl;
-  Random *random = new Random("random");
-  double result = random->Gaussian();
+  Random random("random");
+  double result = random.Gaussian();
   ofs << result << std::endl;
   return 0;
 }
 
-int testShuffle(std::ofstream &ofs) {
-  ofs << "testShuffle" << std::endl;
-  Random *random = new Random("random");
+int testShuffleSimple(std::ofstream &ofs) {
+  ofs << "testShuffleSimple" << std::endl;
+  Random random("random");
   std::vector<unsigned> vector = {1, 2};
-  random->Shuffle(vector);
+  random.Shuffle(vector);
   ofs << vector[0] << " " << vector[1] << std::endl;
   return 0;
 }
 
+int testShuffleComplex(std::ofstream &ofs) {
+  ofs << "testShuffleComplex" << std::endl;
+  Random random("random");
+  std::vector<unsigned> vector = {1, 2, 3, 4};
+  random.Shuffle(vector);
+  ofs << vector[0] << " " << vector[1] << " " << vector[2] << " " << vector[3] << std::endl;
+  return 0;
+}
+
+
 int main() {
   std::ofstream ofs("output");
   testConstructor(ofs);
   testRandU01(ofs);
   testU01d(ofs);
   testU01(ofs);
   testWriteStateFull(ofs);
-  testString(ofs);
+  testStringSimple(ofs);
+  testStringComplex(ofs);
   testGaussian(ofs);
-  testShuffle(ofs);
+  testShuffleSimple(ofs);
+  testShuffleComplex(ofs);
   return 0;
 }
diff --git a/regtest/tools/rt-make-random/output.reference b/regtest/tools/rt-make-random/output.reference
@@ -8,10 +8,14 @@ testU01
 0.415999
 testWriteStateFull
 random
-0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
-testString
-0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0|0
+0 0 0 2128236579 1624379149 1358580979 704877633 1580723810 101929267 563613512 1636807826 1954899097 1505795335 530511967 1404280278 197493099 1131570933 1817129560 1998097157 1264817709 1474833169 896544303 143542612 823378840 16531729 1441282327 1137522503 114807987 74243042 1784484492 1115438165 823564440 2007237709 1458777923 0 0
+testStringSimple
+530511967|893351816|784558821|2128236579|1624379149|1358580979|704877633|1580723810|101929267|563613512|1636807826|1954899097|1505795335|530511967|1404280278|197493099|1131570933|1817129560|1998097157|1264817709|1474833169|896544303|143542612|823378840|16531729|1441282327|1137522503|114807987|74243042|1784484492|1115438165|823564440|2007237709|1458777923
+testStringComplex
+0|0|0|2128236579|1624379149|1358580979|704877633|1580723810|101929267|563613512|1636807826|1954899097|1505795335|530511967|1404280278|197493099|1131570933|1817129560|1998097157|1264817709|1474833169|896544303|143542612|823378840|16531729|1441282327|1137522503|114807987|74243042|1784484492|1115438165|823564440|2007237709|1458777923
 testGaussian
 -0.836854
-testShuffle
+testShuffleSimple
 2 1
+testShuffleComplex
+4 1 2 3
diff --git a/src/ves/TargetDistribution.cpp b/src/ves/TargetDistribution.cpp
@@ -33,7 +33,6 @@
 #include "tools/Keywords.h"
 
 #include "GridProjWeights.h"
-#include <iostream>
 
 namespace PLMD {
 namespace ves {