ReferenceCustomAngleIxn.h

/* Portions copyright (c) 2010-2013 Stanford University and Simbios.
 * Contributors: Peter Eastman
 *
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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.
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 * 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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 */

#ifndef __ReferenceCustomAngleIxn_H__
#define __ReferenceCustomAngleIxn_H__

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

namespace OpenMM {

class ReferenceCustomAngleIxn : public ReferenceBondIxn {

   private:
      Lepton::CompiledExpression energyExpression;
      Lepton::CompiledExpression forceExpression;
      std::vector<double*> energyParams;
      std::vector<double*> forceParams;
      double* energyTheta;
      double* forceTheta;
      int numParameters;

   public:

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

         Constructor

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

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

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

         Destructor

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

       ~ReferenceCustomAngleIxn( );

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

         Calculate Custom Angle 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, std::vector<OpenMM::RealVec>& atomCoordinates,
                            RealOpenMM* parameters, std::vector<OpenMM::RealVec>& forces,
                            RealOpenMM* totalEnergy) const;


};

} // namespace OpenMM

#endif // _ReferenceCustomAngleIxn___