From d55f7a912252f6a57b06f9cdeb505eff4dc562aa Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gt@eider.phy.qub.ac.uk>
Date: Thu, 7 Apr 2016 12:42:57 +0100
Subject: [PATCH] Fixed bugs in converting histograms to free energies
---
src/core/ActionPilot.cpp | 2 +-
src/gridtools/ActionWithInputGrid.cpp | 6 ++----
src/gridtools/ConvertToFES.cpp | 6 ++++--
src/gridtools/GridFunction.cpp | 2 +-
4 files changed, 8 insertions(+), 8 deletions(-)
diff --git a/src/core/ActionPilot.cpp b/src/core/ActionPilot.cpp
index 539e1d7ed..4d2fdf153 100644
--- a/src/core/ActionPilot.cpp
+++ b/src/core/ActionPilot.cpp
@@ -32,7 +32,7 @@ Action(ao),
stride(1)
{
parse("STRIDE",stride);
- log.printf(" with stride %d\n",stride);
+ if( !keywords.style("STRIDE","hidden") ) log.printf(" with stride %d\n",stride);
}
bool ActionPilot::onStep()const{
diff --git a/src/gridtools/ActionWithInputGrid.cpp b/src/gridtools/ActionWithInputGrid.cpp
index 802efa9b8..a972fc44a 100644
--- a/src/gridtools/ActionWithInputGrid.cpp
+++ b/src/gridtools/ActionWithInputGrid.cpp
@@ -80,10 +80,8 @@ mygrid(NULL)
}
void ActionWithInputGrid::setAnalysisStride( const bool& use_all, const unsigned& astride ){
- single_run=use_all;
- if( !single_run ){
- setStride( astride ); mves->setAnalysisStride( false, getStride() );
- }
+ single_run=use_all; mves->setAnalysisStride( use_all, astride );
+ if( !single_run ) setStride( astride );
}
void ActionWithInputGrid::update(){
diff --git a/src/gridtools/ConvertToFES.cpp b/src/gridtools/ConvertToFES.cpp
index d70170a86..05511a2a9 100644
--- a/src/gridtools/ConvertToFES.cpp
+++ b/src/gridtools/ConvertToFES.cpp
@@ -73,7 +73,9 @@ ActionWithInputGrid(ao)
Keywords keys; GridFunction::registerKeywords( keys );
vesselbase::VesselOptions dar( da, keys );
outgrid = new GridFunction(dar); addVessel( outgrid );
- if( mygrid->noDerivatives() ) outgrid->setNoDerivatives();
+ if( mygrid->noDerivatives() ) outgrid->setNoDerivatives();
+ std::vector<double> fspacing;
+ outgrid->setBounds( mygrid->getMin(), mygrid->getMax(), mygrid->getNbin(), fspacing);
resizeFunctions();
simtemp=0.; parse("TEMP",simtemp);
@@ -96,7 +98,7 @@ unsigned ConvertToFES::getNumberOfQuantities() const {
void ConvertToFES::performOperationsWithGrid( const bool& from_update ){
std::vector<double> fspacing;
- outgrid->setBounds( mygrid->getMin(), mygrid->getMax(), mygrid->getNbin(), fspacing);
+ outgrid->setBounds( mygrid->getMin(), mygrid->getMax(), mygrid->getNbin(), fspacing);
outgrid->clear(); outgrid->setNorm( mygrid->getNorm() ); runAllTasks();
}
diff --git a/src/gridtools/GridFunction.cpp b/src/gridtools/GridFunction.cpp
index 9dc4c2fb2..e8458fed0 100644
--- a/src/gridtools/GridFunction.cpp
+++ b/src/gridtools/GridFunction.cpp
@@ -46,7 +46,7 @@ GridVessel(da)
void GridFunction::calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_list ) const {
plumed_dbg_assert( myvals.getNumberOfValues()==(nper+1) );
- for(unsigned i=0;i<myvals.getNumberOfValues();++i) buffer[bufstart + nper*current + i] += myvals.get(i+1);
+ for(unsigned i=0;i<nper;++i) buffer[bufstart + nper*current + i] += myvals.get(i+1);
return;
}
--
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