ReferenceAngleBondIxn.h

/* Portions copyright (c) 2006 Stanford University and Simbios.
 * Contributors: Pande Group
 *
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 * a copy of this software and associated documentation files (the
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 * 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
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 * IN NO EVENT SHALL THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE
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#ifndef __ReferenceAngleBondIxn_H__
#define __ReferenceAngleBondIxn_H__

#include "ReferenceBondIxn.h"

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

class ReferenceAngleBondIxn : public ReferenceBondIxn {

   private:

   public:

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

       ReferenceAngleBondIxn( );

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

       ~ReferenceAngleBondIxn( );

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

         Get dEdR and energy term for angle bond
      
         @param  cosine               cosine of angle
         @param  angleParameters      angleParameters: angleParameters[0] = angle in radians
                                                       angleParameters[1] = k (force constant)
         @param  dEdR                 output dEdR
         @param  energyTerm           output energyTerm
      
         @return ReferenceForce::DefaultReturn
      
         --------------------------------------------------------------------------------------- */
      
      int getPrefactorsGivenAngleCosine( RealOpenMM cosine, RealOpenMM* angleParameters,
                                         RealOpenMM* dEdR, RealOpenMM* energyTerm ) const;
      
      /**---------------------------------------------------------------------------------------

         Calculate Angle Bond ixn
      
         @param atomIndices      two bond indices
         @param atomCoordinates  atom coordinates
         @param parameters       parameters: parameters[0] = ideal bond length
                                             parameters[1] = bond k (includes factor of 2)
         @param forces           force array (forces added)
         @param energiesByBond   energies by bond: energiesByBond[bondIndex]
         @param energiesByAtom   energies by atom: energiesByAtom[atomIndex]
      
         @return ReferenceForce::DefaultReturn
      
         --------------------------------------------------------------------------------------- */
      
      int calculateBondIxn( int* atomIndices, RealOpenMM** atomCoordinates,
                            RealOpenMM* parameters, RealOpenMM** forces,
                            RealOpenMM* energiesByBond, RealOpenMM* energiesByAtom ) const;
      

};

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

#endif // __ReferenceAngleBondIxn_H__