From 96ea9c0cc7f28d8fe885284f55d789db56722110 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Mon, 13 Jun 2016 23:04:50 +0100
Subject: [PATCH] Made reweighting work correctly with MultiColvarHistogram +
Density
---
src/multicolvar/MultiColvarDensity.cpp | 2 +-
src/multicolvar/MultiColvarHistogram.cpp | 2 +-
2 files changed, 2 insertions(+), 2 deletions(-)
diff --git a/src/multicolvar/MultiColvarDensity.cpp b/src/multicolvar/MultiColvarDensity.cpp
index e227bccca..9fffc355e 100644
--- a/src/multicolvar/MultiColvarDensity.cpp
+++ b/src/multicolvar/MultiColvarDensity.cpp
@@ -289,7 +289,7 @@ void MultiColvarDensity::compute( const unsigned& current, MultiValue& myvals )
Vector fpos, apos = pbcDistance( origin, mycolv->getCentralAtomPos( mycolv->getActiveTask(current) ) );
if( fractional ){ fpos = getPbc().realToScaled( apos ); } else { fpos=apos; }
- myvals.setValue( 0, cvals[0] ); for(unsigned j=0;j<directions.size();++j) myvals.setValue( 1+j, fpos[ directions[j] ] );
+ myvals.setValue( 0, cweight*cvals[0] ); for(unsigned j=0;j<directions.size();++j) myvals.setValue( 1+j, fpos[ directions[j] ] );
myvals.setValue( 1+directions.size(), cvals[1] );
}
diff --git a/src/multicolvar/MultiColvarHistogram.cpp b/src/multicolvar/MultiColvarHistogram.cpp
index 9fd28b4de..706f78bd9 100644
--- a/src/multicolvar/MultiColvarHistogram.cpp
+++ b/src/multicolvar/MultiColvarHistogram.cpp
@@ -113,7 +113,7 @@ void MultiColvarHistogram::prepareForAveraging(){
taskFlags[i]=1; stash->retrieveSequentialValue(i, false, cvals );
norm += cvals[0];
}
- lockContributors(); ww = 1.0 / norm;
+ lockContributors(); ww = cweight / norm;
}
unsigned MultiColvarHistogram::getNumberOfQuantities() const {
--
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