InteratomicForces.cpp

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/*
 * InteratomicForces.cpp
 *
 *  Created on: Nov 21, 2019
 *      Author: Nikhil
 */

#include "InteratomicForces.h"
#include<iostream>

// Instantiate interatomic forces from neighbor list
InteratomicForces::InteratomicForces(NeighList* _nl_ptr)
{
    int numberOfNeighborLists= _nl_ptr->numberOfNeighborLists;
    double maxCutoff= 0.0;
    int chosenListIndex= 0;
    for(int i=0; i<numberOfNeighborLists; i++)
    {
        double cutoff= _nl_ptr->lists[i].cutoff;
        if ( cutoff > maxCutoff)
        {
            maxCutoff= cutoff;
            chosenListIndex= i;
        }
    }

    int size=0;
    int numberOfParticles= _nl_ptr->lists[chosenListIndex].numberOfParticles;
    for(int i=0; i<numberOfParticles;i++) size+= _nl_ptr->lists[chosenListIndex].Nneighbors[i];
    fij.resize(size,0.0);
    nlOne_ptr= _nl_ptr->lists+chosenListIndex;
}

InteratomicForces::~InteratomicForces() {
    // TODO Auto-generated destructor stub
}