ReferenceLJCoulomb14.h

/* 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
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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
 * MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
 * IN NO EVENT SHALL THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE
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#ifndef __ReferenceLJCoulomb14_H__
#define __ReferenceLJCoulomb14_H__

#include "ReferenceBondIxn.h"

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

class ReferenceLJCoulomb14 : public ReferenceBondIxn {

   private:

   public:

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

       ReferenceLJCoulomb14( );

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

       ~ReferenceLJCoulomb14( );

      /**---------------------------------------------------------------------------------------
      
         Calculate parameters for LJ 1-4 ixn
      
         @param c6               c6
         @param c12              c12
         @param q1               q1 charge atom 1
         @param q2               q2 charge atom 2
         @param epsfac           epsfac ????????????
         @param parameters       output parameters:
                                    parameter[0]= c6*c6/c12
                                    parameter[1]= (c12/c6)**1/6
                                    parameter[2]= epsfactor*q1*q2
      
         @return ReferenceForce::DefaultReturn
      
         --------------------------------------------------------------------------------------- */
      
      int ReferenceLJCoulomb14::getDerivedParameters( RealOpenMM c6, RealOpenMM c12, RealOpenMM q1, 
                                               RealOpenMM q2, RealOpenMM epsfac,
                                               RealOpenMM* parameters ) const;
      
      /**---------------------------------------------------------------------------------------
      
         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 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 // __ReferenceLJCoulomb14_H__