ReferenceLJCoulomb14.h

/* Portions copyright (c) 2006-2016 Stanford University and Simbios.
 * Contributors: Pande Group
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#ifndef __ReferenceLJCoulomb14_H__
#define __ReferenceLJCoulomb14_H__

#include "ReferenceBondIxn.h"
#include "openmm/internal/windowsExport.h"

namespace OpenMM {

class OPENMM_EXPORT ReferenceLJCoulomb14 : public ReferenceBondIxn {

public:

    /**---------------------------------------------------------------------------------------

       Constructor

       --------------------------------------------------------------------------------------- */

     ReferenceLJCoulomb14();

    /**---------------------------------------------------------------------------------------

       Destructor

       --------------------------------------------------------------------------------------- */

     ~ReferenceLJCoulomb14();

     /**---------------------------------------------------------------------------------------

       Set the force to use periodic boundary conditions.

       @param vectors    the vectors defining the periodic box

       --------------------------------------------------------------------------------------- */

    void setPeriodic(OpenMM::Vec3* vectors);

    /**---------------------------------------------------------------------------------------

       Calculate nonbonded 1-4 interactinos

       @param atomIndices      atom indices of the atoms in each pair
       @param atomCoordinates  atom coordinates
       @param parameters       (sigma, 4*epsilon, charge product) for each pair
       @param forces           force array (forces added to current values)
       @param totalEnergy      if not null, the energy will be added to this

       --------------------------------------------------------------------------------------- */

    void calculateBondIxn(std::vector<int>& atomIndices, std::vector<OpenMM::Vec3>& atomCoordinates,
                          std::vector<double>& parameters, std::vector<OpenMM::Vec3>& forces,
                          double* totalEnergy, double* energyParamDerivs);

private:
    bool periodic;
    OpenMM::Vec3 periodicBoxVectors[3];
};

} // namespace OpenMM

#endif // __ReferenceLJCoulomb14_H__