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:
    std::vector<int> speciesCode;
    std::string modelname;
    double influenceDistance;
    KIM::Model* kim_ptr;
    KIM::ComputeArguments* computeArguments;
 
    Kim(const std::string& modelname);
    Kim(){kim_ptr=nullptr; computeArguments=nullptr; influenceDistance=0;}
    virtual ~Kim();
    void queryModel();
 
 
    void broadcastToModel(const Configuration* config_ptr,
                          const VectorXi& particleContributing,
                          const MatrixXd* forces_ptr,
                          NeighList* nl_ptr,
                          KIM::Function* get_neigh_ptr,
                          InteratomicForces* bonds,
                          KIM::Function* processDEDr_ptr);
 
 
    void compute();
 
    const double* getCutoffs() const;
    int getNumberOfNeighborLists() const;
};
#endif /* KIM_H_ */