ReferenceRbDihedralBond.h

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#ifndef __ReferenceRbDihedralBond_H__
#define __ReferenceRbDihedralBond_H__

#include "ReferenceBondIxn.h"

namespace OpenMM {

class OPENMM_EXPORT ReferenceRbDihedralBond : public ReferenceBondIxn {

   private:

        bool usePeriodic;
        RealVec boxVectors[3];
       
   public:

      /**---------------------------------------------------------------------------------------
      
         Constructor
      
         --------------------------------------------------------------------------------------- */

       ReferenceRbDihedralBond();

      /**---------------------------------------------------------------------------------------
      
         Destructor
      
         --------------------------------------------------------------------------------------- */

       ~ReferenceRbDihedralBond();

       /**---------------------------------------------------------------------------------------
      
         Set the force to use periodic boundary conditions.
      
         @param vectors    the vectors defining the periodic box
      
         --------------------------------------------------------------------------------------- */
      
       void setPeriodic(OpenMM::RealVec* vectors);

      /**---------------------------------------------------------------------------------------
      
         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::RealVec>& atomCoordinates,
                            RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces,
                            RealOpenMM* totalEnergy) const;

};

} // namespace OpenMM

#endif // __ReferenceRbDihedralBond_H__