Radial Distribution Function. Java Code

/**

* Computes RDF for the current configuration

public double[] currentValue() {

iterator.reset(); //prepare iterator of atom pairs

for(int i=0; i<nPoints; i++) {y[i] = 0.0;} //zero histogram

while(iterator.hasNext()) { //loop over all pairs in phase

double r = Math.sqrt(iterator.next().r2()); //get pair separation

if(r < xMax) {

int index = (int)(r/delr); //determine histogram index

y[index]+=2; //add once for each atom

}

int n = phase.atomCount(); //compute normalization: divide by

double norm = n*n/phase.volume(); //n, and density*(volume of shell)

for(int i=0; i<nPoints; i++) {y[i] /= (norm*vShell[i]);}

return y;

}

public class MeterRDF extends MeterFunction