From 349a6db53043ebcdeb512112a3d34b7dbe6afea3 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Fri, 23 Nov 2012 12:32:40 +0100
Subject: [PATCH] Moved request for system energy from plumed main to prepare
routine of ColvarEnergy
---
src/ColvarEnergy.cpp | 5 +++++
src/PlumedMain.cpp | 6 ------
2 files changed, 5 insertions(+), 6 deletions(-)
diff --git a/src/ColvarEnergy.cpp b/src/ColvarEnergy.cpp
index 848603ebc..2b0b295e5 100644
--- a/src/ColvarEnergy.cpp
+++ b/src/ColvarEnergy.cpp
@@ -22,6 +22,7 @@
#include "Colvar.h"
#include "ActionRegister.h"
#include "PlumedMain.h"
+#include "Atoms.h"
#include <string>
#include <cmath>
@@ -53,6 +54,7 @@ class ColvarEnergy : public Colvar {
public:
ColvarEnergy(const ActionOptions&);
// active methods:
+ void prepare();
virtual void calculate();
static void registerKeywords( Keywords& keys );
};
@@ -80,6 +82,9 @@ void ColvarEnergy::registerKeywords( Keywords& keys ){
keys.remove("NUMERICAL_DERIVATIVES");
}
+void ColvarEnergy::prepare(){
+ plumed.getAtoms().setCollectEnergy(true);
+}
// calculator
void ColvarEnergy::calculate(){
diff --git a/src/PlumedMain.cpp b/src/PlumedMain.cpp
index 63b9b3120..82f96058e 100644
--- a/src/PlumedMain.cpp
+++ b/src/PlumedMain.cpp
@@ -29,7 +29,6 @@
#include "Atoms.h"
#include <set>
#include "PlumedConfig.h"
-#include "Colvar.h"
#include <cstdlib>
#include "ActionRegister.h"
#include "GREX.h"
@@ -455,16 +454,11 @@ void PlumedMain::prepareDependencies(){
};
// also, if one of them is the total energy, tell to atoms that energy should be collected
- bool collectEnergy=false;
for(ActionSet::iterator p=actionSet.begin();p!=actionSet.end();++p){
if((*p)->isActive()){
- if(Colvar *c=dynamic_cast<Colvar*>(*p)) {
- if(c->checkIsEnergy()) collectEnergy=true;
- }
if((*p)->checkNeedsGradients()) (*p)->setOption("GRADIENTS");
}
}
- atoms.setCollectEnergy(collectEnergy);
stopwatch.stop("1 Prepare dependencies");
--
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