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Commit d2dedc69 authored by Andrew White's avatar Andrew White Committed by Giovanni Bussi
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Fixed issue-601, segfault on histogram weights when file reading in driver

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include ../../scripts/test.make
#! 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
type=driver
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz"
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
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
#! FIELDS time w
0.000000 19.643847
0.500000 16.907989
1.000000 18.127072
...@@ -82,7 +82,7 @@ ActionWithAveraging::ActionWithAveraging( const ActionOptions& ao ): ...@@ -82,7 +82,7 @@ ActionWithAveraging::ActionWithAveraging( const ActionOptions& ao ):
ActionWithValue* val = plumed.getActionSet().selectWithLabel<ActionWithValue*>(wwstr[i]); ActionWithValue* val = plumed.getActionSet().selectWithLabel<ActionWithValue*>(wwstr[i]);
if( !val ) error("could not find value named"); if( !val ) error("could not find value named");
bias::ReweightBase* iswham=dynamic_cast<bias::ReweightBase*>( val ); bias::ReweightBase* iswham=dynamic_cast<bias::ReweightBase*>( 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()) ); weights.push_back( val->copyOutput(val->getLabel()) );
arg.push_back( val->copyOutput(val->getLabel()) ); arg.push_back( val->copyOutput(val->getLabel()) );
log.printf("%s ",wwstr[i].c_str() ); log.printf("%s ",wwstr[i].c_str() );
......
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