COPSSImage.h

#pragma once 

#include "Constraint.h"
#include <iostream>
#include <iomanip>
#include <boost/mpi.hpp>
#include <fstream>
#include <vector>
#include <math.h>

namespace SSAGES
{

    class COPSSImage : public Constraint
    {
    private:
        double einner_;

        int ion_type_start_;
        
        double eouter_;

        double qqrd2e_;
        
        double xlo = 0.0;
        
        double xhi = 1.0;
    
        int ngauss = 5;

        double xg0_[5] = {-0.9061798459386640,-0.5384693101056831,0.00000000000000000,0.5384693101056831,0.9061798459386640};

        double wg0_[5] = {0.2369268850561891,0.4786286704993665,0.5688888888888889,0.4786286704993665,0.2369268850561891};  
        
        std::vector<double> atomTypeRadius_;
    
    public:

        COPSSImage(boost::mpi::communicator& comm, 
               unsigned int frequency, 
               double einner, 
               int ion_type_start,
               std::vector<double> atomTypeRadius):
        Constraint(frequency, comm), einner_(einner), ion_type_start_(ion_type_start), eouter_(0), qqrd2e_(1), atomTypeRadius_(atomTypeRadius){}
        
        double e_;

        double ginv_;

        double Rxkj;

        double Rykj;

        double Rzkj;

        double Rkj2;

        double rkj;

        double Rxij;

        double Ryij;

        double Rzij;

        double Rij2;

        double rij;

        double ukj;

        double vkj;

        double wkj;

        double aux1;

        double aux2;

        double auxv_x_integ;

        double auxv_y_integ;

        double auxv_z_integ;

        double aux3_integ;

        double aux3Sqrt_integ;

        double auxv_x_delta;

        double auxv_y_delta;

        double auxv_z_delta;

        double aux3_delta;

        double aux3Sqrt_delta;

        double aa;

        void force_pol (Snapshot*, size_t, size_t, size_t);
                        
        void PreSimulation(Snapshot*, const CVList&) override;

        void PostIntegration(Snapshot* snapshot, const CVList&) override;

        void PostSimulation(Snapshot*, const CVList&) override;


        void Serialize(Json::Value& /* json */) const override {};
    
        ~COPSSImage() {}
    };
}