Gibbs Ensemble MCExamination of Java Code. General

//Performs basic GEMC trial

//At present, suitable only for single-component systems

public void doStep() {

int i = (int)(rand.nextDouble()*iTotal); //select type of trial to perform

if(i < iDisplace) { //displace a randomly selected atom

if(rand.nextDouble() < 0.5) {atomDisplace.doTrial(firstPhase);}

else {atomDisplace.doTrial(secondPhase);}

}

else if(i < iVolume) { //volume exchange

trialVolume();

}

else { //molecule exchange

if(rand.nextDouble() < 0.5) {

trialExchange(firstPhase,secondPhase,firstPhase.parentSimulation.firstSpecies);

}

else {

trialExchange(secondPhase,firstPhase,firstPhase.parentSimulation.firstSpecies);

}

}

}

public class IntegratorGEMC extends Integrator

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