diff --git a/regtest/analysis/rt-histo-read/Makefile b/regtest/analysis/rt-histo-read/Makefile new file mode 100644 index 0000000000..3703b27cea --- /dev/null +++ b/regtest/analysis/rt-histo-read/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/analysis/rt-histo-read/analysis.0.histoA1.reference b/regtest/analysis/rt-histo-read/analysis.0.histoA1.reference new file mode 100644 index 0000000000..dac7092f90 --- /dev/null +++ b/regtest/analysis/rt-histo-read/analysis.0.histoA1.reference @@ -0,0 +1,107 @@ +#! FIELDS x hA1 dhA1_x +#! SET normalisation 1.0000 +#! SET min_x 0.0 +#! SET max_x 3.0 +#! SET nbins_x 100 +#! SET periodic_x false + 0.0000 195281.5510 1171689.3059 + 0.0300 233374.0120 1372239.1906 + 0.0600 277894.7287 1600673.6375 + 0.0900 329719.5249 1859618.1202 + 0.1200 389803.3450 2151714.4644 + 0.1500 459180.0360 2479572.1942 + 0.1800 538960.5453 2845711.6791 + 0.2100 630329.2919 3252499.1462 + 0.2400 734538.4688 3702073.8827 + 0.2700 852900.0521 4196268.2562 + 0.3000 986775.3142 4736521.5084 + 0.3300 1137561.6741 5323788.6349 + 0.3600 1306676.7597 5958446.0244 + 0.3900 1495539.6168 6640195.8985 + 0.4200 1705549.0620 7367971.9478 + 0.4500 1938059.2570 8139848.8796 + 0.4800 2194352.6646 8952958.8714 + 0.5100 2475610.6414 9803418.1400 + 0.5400 2782882.0224 10686266.9658 + 0.5700 3117050.1486 11595426.5527 + 0.6000 3478798.8960 12523676.0257 + 0.6300 3868578.3549 13462652.6750 + 0.6600 4286570.9004 14402878.2253 + 0.6900 4732658.4718 15333813.4486 + 0.7200 5206391.9371 16243942.8438 + 0.7500 5706963.4630 17120890.3889 + 0.7800 6233182.8263 17951566.5398 + 0.8100 6783458.5967 18722345.7268 + 0.8400 7355785.0803 19419272.6120 + 0.8700 7947735.8502 20028294.3426 + 0.9000 8556464.5878 20535515.0106 + 0.9300 9178713.8322 20927467.5374 + 0.9600 9810832.0784 21191397.2894 + 0.9900 10448799.4787 21315550.9366 + 1.0200 11088262.2004 21289463.4248 + 1.0500 11724575.2703 21104235.4865 + 1.0800 12352853.5046 20752793.8878 + 1.1100 12968029.8907 20230126.6295 + 1.1400 13564920.5538 19533485.5975 + 1.1700 14138295.2277 18662549.7006 + 1.2000 14682951.9486 17619542.3384 + 1.2300 15193794.5224 16409298.0842 + 1.2600 15665911.1810 15039274.7338 + 1.2900 16094652.7483 13519508.3086 + 1.3200 16475708.5886 11862510.1838 + 1.3500 16805178.6081 10083107.1649 + 1.3800 17079639.6334 8198227.0240 + 1.4100 17296204.5868 6226633.6513 + 1.4400 17452573.0306 4188617.5274 + 1.4700 17547071.8422 2105648.6211 + 1.5000 17578685.0148 0.0000 + 1.5300 17547071.8422 -2105648.6211 + 1.5600 17452573.0306 -4188617.5274 + 1.5900 17296204.5868 -6226633.6513 + 1.6200 17079639.6334 -8198227.0240 + 1.6500 16805178.6081 -10083107.1649 + 1.6800 16475708.5886 -11862510.1838 + 1.7100 16094652.7483 -13519508.3086 + 1.7400 15665911.1810 -15039274.7338 + 1.7700 15193794.5224 -16409298.0842 + 1.8000 14682951.9486 -17619542.3384 + 1.8300 14138295.2277 -18662549.7006 + 1.8600 13564920.5538 -19533485.5975 + 1.8900 12968029.8907 -20230126.6295 + 1.9200 12352853.5046 -20752793.8878 + 1.9500 11724575.2703 -21104235.4865 + 1.9800 11088262.2004 -21289463.4248 + 2.0100 10448799.4787 -21315550.9366 + 2.0400 9810832.0784 -21191397.2894 + 2.0700 9178713.8322 -20927467.5374 + 2.1000 8556464.5878 -20535515.0106 + 2.1300 7947735.8502 -20028294.3426 + 2.1600 7355785.0803 -19419272.6120 + 2.1900 6783458.5967 -18722345.7268 + 2.2200 6233182.8263 -17951566.5398 + 2.2500 5706963.4630 -17120890.3889 + 2.2800 5206391.9371 -16243942.8438 + 2.3100 4732658.4718 -15333813.4486 + 2.3400 4286570.9004 -14402878.2253 + 2.3700 3868578.3549 -13462652.6750 + 2.4000 3478798.8960 -12523676.0257 + 2.4300 3117050.1486 -11595426.5527 + 2.4600 2782882.0224 -10686266.9658 + 2.4900 2475610.6414 -9803418.1400 + 2.5200 2194352.6646 -8952958.8714 + 2.5500 1938059.2570 -8139848.8796 + 2.5800 1705549.0620 -7367971.9478 + 2.6100 1495539.6168 -6640195.8985 + 2.6400 1306676.7597 -5958446.0244 + 2.6700 1137561.6741 -5323788.6349 + 2.7000 986775.3142 -4736521.5084 + 2.7300 852900.0521 -4196268.2562 + 2.7600 734538.4688 -3702073.8827 + 2.7900 630329.2919 -3252499.1462 + 2.8200 538960.5453 -2845711.6791 + 2.8500 459180.0360 -2479572.1942 + 2.8800 389803.3450 -2151714.4644 + 2.9100 329719.5249 -1859618.1202 + 2.9400 277894.7287 -1600673.6375 + 2.9700 233374.0120 -1372239.1906 + 3.0000 195281.5510 -1171689.3059 diff --git a/regtest/analysis/rt-histo-read/config b/regtest/analysis/rt-histo-read/config new file mode 100644 index 0000000000..f93ec1a974 --- /dev/null +++ b/regtest/analysis/rt-histo-read/config @@ -0,0 +1,3 @@ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" diff --git a/regtest/analysis/rt-histo-read/plumed.dat b/regtest/analysis/rt-histo-read/plumed.dat new file mode 100755 index 0000000000..ad543599ec --- /dev/null +++ b/regtest/analysis/rt-histo-read/plumed.dat @@ -0,0 +1,14 @@ +x: DISTANCE ATOMS=1,2 +w: READ FILE=weights.dat VALUES=w IGNORE_TIME + +HISTOGRAM ... + ARG=x + GRID_MIN=0.0 + GRID_MAX=3.0 + GRID_BIN=100 + LOGWEIGHTS=w + BANDWIDTH=0.5 + LABEL=hA1 +... HISTOGRAM + +DUMPGRID GRID=hA1 FILE=histoA1 STRIDE=1 FMT=%8.4f diff --git a/regtest/analysis/rt-histo-read/trajectory.xyz b/regtest/analysis/rt-histo-read/trajectory.xyz new file mode 100644 index 0000000000..c910ae5c6f --- /dev/null +++ b/regtest/analysis/rt-histo-read/trajectory.xyz @@ -0,0 +1,12 @@ +2 +0 0 0 +X 0 0 0 +X 0 0 1 +2 +0 0 0 +X 0 0 0 +X 0 0 1.5 +2 +0 0 0 +X 0 0 0 +X 0 0 2 diff --git a/regtest/analysis/rt-histo-read/weights.dat b/regtest/analysis/rt-histo-read/weights.dat new file mode 100644 index 0000000000..03edd47705 --- /dev/null +++ b/regtest/analysis/rt-histo-read/weights.dat @@ -0,0 +1,4 @@ +#! FIELDS time w + 0.000000 19.643847 + 0.500000 16.907989 + 1.000000 18.127072 diff --git a/src/vesselbase/ActionWithAveraging.cpp b/src/vesselbase/ActionWithAveraging.cpp index 4a70ac20cb..b1ae175386 100644 --- a/src/vesselbase/ActionWithAveraging.cpp +++ b/src/vesselbase/ActionWithAveraging.cpp @@ -82,7 +82,7 @@ ActionWithAveraging::ActionWithAveraging( const ActionOptions& ao ): ActionWithValue* val = plumed.getActionSet().selectWithLabel(wwstr[i]); if( !val ) error("could not find value named"); bias::ReweightBase* iswham=dynamic_cast( val ); - if( iswham->buildsWeightStore() ) error("to use wham you must gather data using COLLECT_FRAMES"); + if( iswham && iswham->buildsWeightStore() ) error("to use wham you must gather data using COLLECT_FRAMES"); weights.push_back( val->copyOutput(val->getLabel()) ); arg.push_back( val->copyOutput(val->getLabel()) ); log.printf("%s ",wwstr[i].c_str() );