From 021b9aec27082a6b12ca64c7b510b48c43c9a12d Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 15 Jul 2011 19:59:23 +0200
Subject: [PATCH] Quick fix for a bug I introduced today
Basically plumed was crashing if NOT using ENERGY
---
src/ActionAtomistic.cpp | 4 +++-
1 file changed, 3 insertions(+), 1 deletion(-)
diff --git a/src/ActionAtomistic.cpp b/src/ActionAtomistic.cpp
index 9f6432817..9ed62297b 100644
--- a/src/ActionAtomistic.cpp
+++ b/src/ActionAtomistic.cpp
@@ -4,6 +4,7 @@
#include <string>
#include <cassert>
#include "ActionWithValue.h"
+#include "Colvar.h"
using namespace std;
using namespace PLMD;
@@ -108,7 +109,8 @@ void ActionAtomistic::retrieveAtoms(){
for(unsigned j=0;j<indexes.size();j++) positions[j]=p[indexes[j]];
for(unsigned j=0;j<indexes.size();j++) charges[j]=c[indexes[j]];
for(unsigned j=0;j<indexes.size();j++) masses[j]=m[indexes[j]];
- energy=plumed.getAtoms().getEnergy();
+ Colvar*cc=dynamic_cast<Colvar*>(this);
+ if(cc && cc->checkIsEnergy()) energy=plumed.getAtoms().getEnergy();
}
void ActionAtomistic::applyForces(){
--
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