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carlocamillonicarlocamilloni
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Merge pull request #1432 from plumed/fix-histo-bug-for-read
This fixes a bug that appears if you use HISTOGRAM with READ
2 parents 94e498c + eda8acf commit 4a22744

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‎regtest/gridtools/rt-read-histogram/Makefile‎

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include ../../scripts/test.make

‎regtest/gridtools/rt-read-histogram/colvar_in‎

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#! FIELDS time rand
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0 -2.2636375164541547
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1 0.4126498106863879
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2 -0.7181751528390901
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3 0.898268823755013

‎regtest/gridtools/rt-read-histogram/config‎

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type=driver
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plumed_modules=gridtools
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# this is to test a different name
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arg="--plumed plumed.dat --noatoms"

‎regtest/gridtools/rt-read-histogram/fes.dat.reference‎

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#! FIELDS data fes dfes_data
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#! SET min_data -4.5
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#! SET max_data 4.5
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#! SET nbins_data 100
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#! SET periodic_data false
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-4.5000 inf nan
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-4.4100 inf nan
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-4.3200 inf nan
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-4.2300 inf nan
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-4.1400 inf nan
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-4.0500 inf nan
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-3.9600 inf nan
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-3.6000 inf nan
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-0.7200 1.0986 0.0000
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0.4500 1.0986 0.0000
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0.9000 1.0986 0.0000
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4.5000 inf nan

‎regtest/gridtools/rt-read-histogram/plumed.dat‎

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# We use natural units here so that kBT is set to 1
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UNITS NATURAL
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data: READ FILE=colvar_in VALUES=rand
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hhh: HISTOGRAM ARG=data STRIDE=1 GRID_MIN=-4.5 GRID_MAX=4.5 GRID_BIN=100 KERNEL=DISCRETE
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fes: CONVERT_TO_FES ARG=hhh TEMP=1
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DUMPGRID ARG=fes FILE=fes.dat FMT=%8.4f

‎src/gridtools/KDE.h‎

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template <class K, class P, class G>
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void KDE<K,P,G>::calculate() {
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if( firststep ) {
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Tensor box;
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PbcAction* bv = plumed.getActionSet().template selectWithLabel<PbcAction*>("Box");
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KDEHelper<K,P,G>::setupGridBounds( taskmanager.getActionInput(), bv->getPbc().getBox(), gridobject, getArguments(), getPntrToComponent(0) );
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if( bv ) {
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box = bv->getPbc().getBox();
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}
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KDEHelper<K,P,G>::setupGridBounds( taskmanager.getActionInput(), box, gridobject, getArguments(), getPntrToComponent(0) );
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firststep=false;
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}
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KDEHelper<K,P,G>::transferKernels( taskmanager.getActionInput(), getArguments(), gridobject );

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