kim.h

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/*
 * kim.h
 *
 *  Created on: Nov 18, 2019
 *      Author: Nikhil
 */

#ifndef KIM_H_
#define KIM_H_

#include "KIM_SimulatorHeaders.hpp"
#include "KIM_SupportedExtensions.hpp"
#include "BoxConfiguration.h"
#include "neighbor_list.h"
#include "InteratomicForces.h"

class Kim
{
public:
    KIM::Model* kim_ptr;
    KIM::ComputeArguments* computeArguments;
    double influenceDistance;
    std::vector<int> speciesCode;

    Kim(std::string);
    Kim(){kim_ptr=nullptr; computeArguments=nullptr; influenceDistance=0;}
    virtual ~Kim();
    void queryModel();
    void broadcastToModel(const Configuration* config_ptr,
                          const VectorXi& particleContributing,
                          NeighList* nl_ptr,
                          KIM::Function* get_neigh_ptr,
                          InteratomicForces* bonds,
                          KIM::Function* processDEDr_ptr);
    void compute();
    const double* getCutoffs() const;
    int getNumberOfNeighborLists() const;
    static void processDEDr(){};

};
#endif /* KIM_H_ */