ReferenceStochasticDynamics.h

/* Portions copyright (c) 2006-2012 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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 * 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
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 */

#ifndef __ReferenceStochasticDynamics_H__
#define __ReferenceStochasticDynamics_H__

#include "ReferenceDynamics.h"

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

class ReferenceStochasticDynamics : public ReferenceDynamics {

   private:

      std::vector<OpenMM::RealVec> xPrime;
      std::vector<RealOpenMM> inverseMasses;
      RealOpenMM _tau;
      
   public:

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

         @param numberOfAtoms  number of atoms
         @param deltaT         delta t for dynamics
         @param tau            viscosity
         @param temperature    temperature
      
         --------------------------------------------------------------------------------------- */

       ReferenceStochasticDynamics( int numberOfAtoms, RealOpenMM deltaT, RealOpenMM tau, RealOpenMM temperature );

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

       ~ReferenceStochasticDynamics( );

      /**---------------------------------------------------------------------------------------
      
         Get tau
      
         @return tau
      
         --------------------------------------------------------------------------------------- */
      
      RealOpenMM getTau( void ) const;
      
      /**---------------------------------------------------------------------------------------
      
         Update
      
         @param system              the System to be integrated
         @param atomCoordinates     atom coordinates
         @param velocities          velocities
         @param forces              forces
         @param masses              atom masses
         @param tolerance           the constraint tolerance
      
         --------------------------------------------------------------------------------------- */
     
      void update(const OpenMM::System& system, std::vector<OpenMM::RealVec>& atomCoordinates,
                  std::vector<OpenMM::RealVec>& velocities, std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& masses, RealOpenMM tolerance);
     
      /**---------------------------------------------------------------------------------------
      
         First update; based on code in update.c do_update_sd() Gromacs 3.1.4
      
         @param numberOfAtoms       number of atoms
         @param atomCoordinates     atom coordinates
         @param velocities          velocities
         @param forces              forces
         @param inverseMasses       inverse atom masses
         @param xPrime              xPrime
      
         --------------------------------------------------------------------------------------- */
      
      void updatePart1( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
                       std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& inverseMasses, std::vector<OpenMM::RealVec>& xPrime );
      
      /**---------------------------------------------------------------------------------------
      
         Second update
      
         @param numberOfAtoms       number of atoms
         @param atomCoordinates     atom coordinates
         @param velocities          velocities
         @param forces              forces
         @param masses              atom masses
      
         --------------------------------------------------------------------------------------- */
      
      void updatePart2( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
                       std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& inverseMasses, std::vector<OpenMM::RealVec>& xPrime );
      
};

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

#endif // __ReferenceStochasticDynamics_H__