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();

      /**---------------------------------------------------------------------------------------
      
         Calculate Ryckaert-Bellemans bond ixn
      
         @param atomIndices      atom indices of 4 atoms in bond
         @param atomCoordinates  atom coordinates
         @param parameters       six RB parameters
         @param forces           force array (forces added to current values)
         @param totalEnergy      if not null, the energy will be added to this
            
         --------------------------------------------------------------------------------------- */
      
      void calculateBondIxn(int* atomIndices, std::vector<OpenMM::Vec3>& atomCoordinates,
                            double* parameters, std::vector<OpenMM::Vec3>& forces,
                            double* totalEnergy, double* energyParamDerivs);

};

} // namespace OpenMM

#endif // __ReferenceLJCoulomb14_H__