From 6c2497bb0f3b5d4cab4c6d3e07c6f8bc6c5fe447 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Mon, 13 Jun 2016 20:27:55 +0100
Subject: [PATCH] Small fix so that multicolvars using density can access
positions of atoms correctly
---
src/multicolvar/MultiColvarBase.cpp | 5 +++--
1 file changed, 3 insertions(+), 2 deletions(-)
diff --git a/src/multicolvar/MultiColvarBase.cpp b/src/multicolvar/MultiColvarBase.cpp
index c4ff281e8..0b92058b3 100644
--- a/src/multicolvar/MultiColvarBase.cpp
+++ b/src/multicolvar/MultiColvarBase.cpp
@@ -575,8 +575,9 @@ void MultiColvarBase::decodeIndexToAtoms( const unsigned& taskCode, std::vector<
}
bool MultiColvarBase::setupCurrentAtomList( const unsigned& taskCode, AtomValuePack& myatoms ) const {
- if( usespecies ){
- if( isDensity() ){ myatoms.setNumberOfAtoms( 1 ); myatoms.setAtom( 0, taskCode ); return true; }
+ if( isDensity() ){
+ myatoms.setNumberOfAtoms( 1 ); myatoms.setAtom( 0, taskCode ); return true;
+ } else if( usespecies ){
std::vector<unsigned> task_atoms(1); task_atoms[0]=taskCode;
unsigned natomsper=myatoms.setupAtomsFromLinkCells( task_atoms, getLinkCellPosition(task_atoms), linkcells );
return natomsper>1;
--
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