
/* Portions copyright (c) 2006 Stanford University and Simbios.
 * Contributors: Pande Group
 *
 * Permission is hereby granted, free of charge, to any person obtaining
 * a copy of this software and associated documentation files (the
 * "Software"), to deal in the Software without restriction, including
 * without limitation the rights to use, copy, modify, merge, publish,
 * distribute, sublicense, and/or sell copies of the Software, and to
 * permit persons to whom the Software is furnished to do so, subject
 * to the following conditions:
 *
 * The above copyright notice and this permission notice shall be included
 * in all copies or substantial portions of the Software.
 *
 * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS
 * OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
 * MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
 * IN NO EVENT SHALL THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE
 * LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
 * OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
 * WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
 */

#ifndef __ReferenceBondForce_H__
#define __ReferenceBondForce_H__

#include "ReferenceForce.h"
#include "ReferenceBondIxn.h"

// ---------------------------------------------------------------------------------------

class OPENMM_EXPORT ReferenceBondForce : public ReferenceForce {

   private:

   public:

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

       ReferenceBondForce( );

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

       ~ReferenceBondForce( );

      /**---------------------------------------------------------------------------------------
      
         Calculate forces/energy for bonds
      
         @param numberOfBonds    number of bonds
         @param atomIndices      indices of atoms participating in bond ixn: atomIndices[bondIndex][indices]
         @param atomCoordinates  atom coordinates: atomCoordinates[atomIndex][3]
         @param parameters       parameters: parameters[bondIndex][*]; contents of array 
                                 depend on ixn
         @param forces           force array (forces added to current values): forces[atomIndex][3]
         @param energiesByBond   energies by bond: energiesByBond[bondIndex]
         @param energiesByAtom   energies by atom: energiesByAtom[atomIndex]
         @param totalEnergy      totalEnergy: sum over { energies[atomIndex] }
         @param ReferenceBondIxn ixn to be calculated
      
         @return  ReferenceForce::DefaultReturn
      
         --------------------------------------------------------------------------------------- */
      
       int calculateForce( int numberOfBonds, int** atomIndices, 
                           RealOpenMM** atomCoordinates,
                           RealOpenMM** parameters, RealOpenMM** forces, 
                           RealOpenMM* energiesByBond, RealOpenMM* energiesByAtom, 
                           RealOpenMM* totalEnergy, ReferenceBondIxn& referenceBondIxn );

};

// ---------------------------------------------------------------------------------------

#endif // __ReferenceBondForce_H__
