ReferenceCustomTorsionIxn.h

/* Portions copyright (c) 2010 Stanford University and Simbios.
 * Contributors: Peter Eastman
 *
 * 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
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 */

#ifndef __ReferenceCustomTorsionIxn_H__
#define __ReferenceCustomTorsionIxn_H__

#include "ReferenceBondIxn.h"
#include "lepton/ExpressionProgram.h"

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

class ReferenceCustomTorsionIxn : public ReferenceBondIxn {

   private:
      Lepton::ExpressionProgram energyExpression;
      Lepton::ExpressionProgram forceExpression;
      std::vector<std::string> paramNames;
      std::map<std::string, double> globalParameters;

   public:

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

         Constructor

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

       ReferenceCustomTorsionIxn(const Lepton::ExpressionProgram& energyExpression, const Lepton::ExpressionProgram& forceExpression,
                              const std::vector<std::string>& parameterNames, std::map<std::string, double> globalParameters);

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

         Destructor

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

       ~ReferenceCustomTorsionIxn( );

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

         Calculate Custom Torsion Ixn

         @param atomIndices      two bond indices
         @param atomCoordinates  atom coordinates
         @param parameters       parameter values
         @param forces           force array (forces added)
         @param totalEnergy      if not null, the energy will be added to this

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

      void calculateBondIxn( int* atomIndices, RealOpenMM** atomCoordinates,
                            RealOpenMM* parameters, RealOpenMM** forces,
                            RealOpenMM* totalEnergy ) const;


};

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

#endif // _ReferenceCustomTorsionIxn___