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Commit 2f7d8718 authored by Giovanni Bussi's avatar Giovanni Bussi
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Fixed for v2.3

parent 22de8acf
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......@@ -137,7 +137,6 @@ class MaxEnt : public Bias{
double alfa;
double avg_counter;
int learn_replica;
Value* valueBias;
Value* valueForce2;
Value* valueWork;
OFile lagmultOfile_;
......@@ -193,7 +192,6 @@ void MaxEnt::registerKeywords(Keywords& keys){
keys.addFlag("REWEIGHT",false,"to be used with plumed driver in order to reweight a trajectory a posteriori");
keys.addFlag("NO_BROADCAST",false,"If active will avoid Lagrangian multipliers to be comunicated to other replicas.");
keys.add("optional","TEMP","the system temperature. This is required if you are reweighting.");
keys.addOutputComponent("bias","default","the instantaneous value of the bias potential");
keys.addOutputComponent("force2","default","the instantaneous value of the squared force due to this bias potential");
keys.addOutputComponent("work","default","the instantaneous value of the work done by the biasing force");
keys.addOutputComponent("_work","default","the instantaneous value of the work done by the biasing force for each argument. "
......@@ -299,10 +297,8 @@ done_average(getNumberOfArguments(),false)
// if(apply_weights[irep]!=0)
// log.printf("%d",irep);
// }
addComponent("bias"); componentIsNotPeriodic("bias");
addComponent("force2"); componentIsNotPeriodic("force2");
addComponent("work"); componentIsNotPeriodic("work");
valueBias=getPntrToComponent("bias");
valueForce2=getPntrToComponent("force2");
valueWork=getPntrToComponent("work");
......@@ -481,7 +477,7 @@ void MaxEnt::calculate(){
ene+=KbT*convert_lambda(type,lambda[i])*getArgument(i)*apply_weights[myrep];
setOutputForce(i,f);
}
valueBias->set(ene);
setBias(ene);
valueForce2->set(totf2);
}
......
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