ReferenceProperDihedralBond.h

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#ifndef __ReferenceProperDihedralBond_H__
#define __ReferenceProperDihedralBond_H__

#include "ReferenceBondIxn.h"

namespace OpenMM {

class OPENMM_EXPORT ReferenceProperDihedralBond : public ReferenceBondIxn {

   private:

        bool usePeriodic;
        Vec3 boxVectors[3];
       
   public:

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

       ReferenceProperDihedralBond();

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

       ~ReferenceProperDihedralBond();

       /**---------------------------------------------------------------------------------------
      
         Set the force to use periodic boundary conditions.
      
         @param vectors    the vectors defining the periodic box
      
         --------------------------------------------------------------------------------------- */
      
       void setPeriodic(OpenMM::Vec3* vectors);

      /**---------------------------------------------------------------------------------------
      
        Calculate proper dihedral bond ixn
      
         @param atomIndices      atom indices of 4 atoms in bond
         @param atomCoordinates  atom coordinates
         @param parameters       3 parameters: parameters[0] = k
                                               parameters[1] = ideal bond angle in radians
                                               parameters[2] = multiplicity
         @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 // __ReferenceProperDihedralBond_H__