From eb649c5966719aaf74b7d1d4fba76c0ff8ebe049 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Thu, 4 Sep 2014 10:42:06 +0200
Subject: [PATCH] Added total bias
A component called "bias" is needed for replica exchange to work properly
---
src/bias/Value.cpp | 5 +++++
1 file changed, 5 insertions(+)
diff --git a/src/bias/Value.cpp b/src/bias/Value.cpp
index 1707afd0a..171cdc78c 100644
--- a/src/bias/Value.cpp
+++ b/src/bias/Value.cpp
@@ -97,6 +97,7 @@ void BiasValue::registerKeywords(Keywords& keys){
"these quantities will named with the arguments of the bias followed by "
"the character string _bias. These quantities tell the user how much the bias is "
"due to each of the colvars.");
+ keys.addOutputComponent("bias","default","total bias");
}
BiasValue::BiasValue(const ActionOptions&ao):
@@ -112,15 +113,19 @@ PLUMED_BIAS_INIT(ao)
// ss=getPntrToArgument(i)->getName()+"_bias";
addComponent(ss); componentIsNotPeriodic(ss);
}
+ addComponent("bias"); componentIsNotPeriodic("bias");
}
void BiasValue::calculate(){
+ double bias=0.0;
for(unsigned i=0;i< getNumberOfArguments() ;++i){
double val; val=getArgument(i);
// log<<"BIAS "<<val<<"\n";
getPntrToComponent(i)->set(val);
setOutputForce(i,-1.);
+ bias+=val;
}
+ getPntrToComponent(getNumberOfArguments())->set(bias);
}
}
--
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