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Commit a99dea7f authored by Giovanni Bussi's avatar Giovanni Bussi
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Merge branch 'v2.0' into v2.1

parents b9a46c1e 8ad7c9b0
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...@@ -131,10 +131,14 @@ Unreleased changes (will be included in 2.0.4) ...@@ -131,10 +131,14 @@ Unreleased changes (will be included in 2.0.4)
See <a href="http://github.com/plumed/plumed2/commits/v2.0">branch v2.0 on git repository</a>. See <a href="http://github.com/plumed/plumed2/commits/v2.0">branch v2.0 on git repository</a>.
For users: For users:
- Fixed a bug in \ref BIASVALUE that could produce wrong acceptance with replica exchange simulations.
- Fixed a few innocuous memory leaks. - Fixed a few innocuous memory leaks.
- Fixed reader for xyz files, that now correctly detecs missing columns. Also a related regtest has - Fixed reader for xyz files, that now correctly detecs missing columns. Also a related regtest has
been changed. been changed.
For developers:
- Renamed Value.cpp to BiasValue.cpp
*/ */
......
...@@ -97,6 +97,7 @@ void BiasValue::registerKeywords(Keywords& keys){ ...@@ -97,6 +97,7 @@ void BiasValue::registerKeywords(Keywords& keys){
"these quantities will named with the arguments of the bias followed by " "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 " "the character string _bias. These quantities tell the user how much the bias is "
"due to each of the colvars."); "due to each of the colvars.");
keys.addOutputComponent("bias","default","total bias");
} }
BiasValue::BiasValue(const ActionOptions&ao): BiasValue::BiasValue(const ActionOptions&ao):
...@@ -110,15 +111,19 @@ PLUMED_BIAS_INIT(ao) ...@@ -110,15 +111,19 @@ PLUMED_BIAS_INIT(ao)
string ss=getPntrToArgument(i)->getName()+"_bias"; string ss=getPntrToArgument(i)->getName()+"_bias";
addComponent(ss); componentIsNotPeriodic(ss); addComponent(ss); componentIsNotPeriodic(ss);
} }
addComponent("bias"); componentIsNotPeriodic("bias");
} }
void BiasValue::calculate(){ void BiasValue::calculate(){
double bias=0.0;
for(unsigned i=0;i< getNumberOfArguments() ;++i){ for(unsigned i=0;i< getNumberOfArguments() ;++i){
double val; val=getArgument(i); double val; val=getArgument(i);
// log<<"BIAS "<<val<<"\n"; // log<<"BIAS "<<val<<"\n";
getPntrToComponent(i)->set(val); getPntrToComponent(i)->set(val);
setOutputForce(i,-1.); setOutputForce(i,-1.);
bias+=val;
} }
getPntrToComponent(getNumberOfArguments())->set(bias);
} }
} }
......
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