From 29eb66052f7a70998217c8fe99b2afdabcd125e1 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Fri, 15 Mar 2013 12:14:46 +0100
Subject: [PATCH] Made StoreCentralAtoms class slightly faster. Only slightly
though
---
src/multicolvar/StoreCentralAtomsVessel.cpp | 10 +++++++---
src/multicolvar/StoreCentralAtomsVessel.h | 2 +-
2 files changed, 8 insertions(+), 4 deletions(-)
diff --git a/src/multicolvar/StoreCentralAtomsVessel.cpp b/src/multicolvar/StoreCentralAtomsVessel.cpp
index 1223fa950..0581240e1 100644
--- a/src/multicolvar/StoreCentralAtomsVessel.cpp
+++ b/src/multicolvar/StoreCentralAtomsVessel.cpp
@@ -99,11 +99,15 @@ void StoreCentralAtomsVessel::chainRuleForCentralAtom( const unsigned& iatom, co
unsigned nder=3*mycolv->colvar_atoms[iatom].getNumberActive();
unsigned nder2=mycolv->getNumberOfDerivatives();
for(unsigned ider=0;ider<nder;++ider){
- unsigned jder = iderno*nder2 + mycolv->getOutputDerivativeIndex( iatom, ider );
+ unsigned ibuf=start[iatom] + 1 + ider; double thisder=0.0;
for(unsigned jcomp=0;jcomp<3;++jcomp){
- unsigned ibuf=start[iatom] + jcomp*(nder+1) + 1 + ider;
- act->addElementDerivative( jder, df[jcomp]*getBufferElement(ibuf) );
+ thisder+=df[jcomp]*getBufferElement(ibuf);
+ ibuf+=(nder+1);
+ //unsigned ibuf=start[iatom] + jcomp*(nder+1) + 1 + ider;
+ //act->addElementDerivative( jder, df[jcomp]*getBufferElement(ibuf) );
}
+ unsigned jder = iderno*nder2 + mycolv->getOutputDerivativeIndex( iatom, ider );
+ act->addElementDerivative( jder, thisder );
}
}
diff --git a/src/multicolvar/StoreCentralAtomsVessel.h b/src/multicolvar/StoreCentralAtomsVessel.h
index a729c431d..c7651b913 100644
--- a/src/multicolvar/StoreCentralAtomsVessel.h
+++ b/src/multicolvar/StoreCentralAtomsVessel.h
@@ -44,7 +44,7 @@ public:
/// This does the resizing of the buffer
void resize();
/// This does nothing
- std::string description(){ return""; }
+ std::string description(){ return ""; }
/// This does nothing
void finish(){}
/// Add some force to the atoms
--
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