ReferenceBAOABDynamics.h

/* Portions copyright (c) 2006-2019 Stanford University and Simbios.
 * Contributors: Pande Group
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#ifndef __ReferenceBAOABDynamics_H__
#define __ReferenceBAOABDynamics_H__

#include "ReferenceDynamics.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/internal/windowsExport.h"

namespace OpenMM {

class OPENMM_EXPORT ReferenceBAOABDynamics : public ReferenceDynamics {

   protected:

      std::vector<OpenMM::Vec3> xPrime, oldx;
      std::vector<double> inverseMasses;
      double friction;
      
   public:

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

         @param numberOfAtoms  number of atoms
         @param deltaT         delta t for dynamics
         @param friction       friction coefficient
         @param temperature    temperature
      
         --------------------------------------------------------------------------------------- */

       ReferenceBAOABDynamics(int numberOfAtoms, double deltaT, double friction, double temperature);

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

       ~ReferenceBAOABDynamics();

      /**---------------------------------------------------------------------------------------
      
         Get friction coefficient
      
         --------------------------------------------------------------------------------------- */
      
      double getFriction() const;
      
      /**---------------------------------------------------------------------------------------
      
         Update
      
         @param context             the context this integrator is updating
         @param system              the System to be integrated
         @param atomCoordinates     atom coordinates
         @param velocities          velocities
         @param masses              atom masses
         @param forcesAreValid      whether the current forces are valid or need to be recomputed
         @param tolerance           the constraint tolerance
      
         --------------------------------------------------------------------------------------- */
     
      void update(OpenMM::ContextImpl& context, std::vector<OpenMM::Vec3>& atomCoordinates,
                  std::vector<OpenMM::Vec3>& velocities, std::vector<double>& masses, bool& forcesAreValid, double 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 masses              atom masses
         @param xPrime              xPrime
      
         --------------------------------------------------------------------------------------- */
      
      virtual void updatePart1(int numberOfAtoms, std::vector<OpenMM::Vec3>& atomCoordinates, std::vector<OpenMM::Vec3>& velocities,
                       std::vector<OpenMM::Vec3>& forces, std::vector<double>& masses, std::vector<OpenMM::Vec3>& xPrime);
      
      /**---------------------------------------------------------------------------------------
      
         Second update
      
         @param numberOfAtoms       number of atoms
         @param atomCoordinates     atom coordinates
         @param velocities          velocities
         @param masses              atom masses
      
         --------------------------------------------------------------------------------------- */
      
      virtual void updatePart2(int numberOfAtoms, std::vector<OpenMM::Vec3>& atomCoordinates, std::vector<OpenMM::Vec3>& velocities,
                       std::vector<double>& masses, std::vector<OpenMM::Vec3>& xPrime);
      
      /**---------------------------------------------------------------------------------------
      
         Third update
      
         @param numberOfAtoms       number of atoms
         @param atomCoordinates     atom coordinates
         @param velocities          velocities
         @param forces              forces
         @param masses              atom masses
      
         --------------------------------------------------------------------------------------- */
      
      virtual void updatePart3(int numberOfAtoms, std::vector<OpenMM::Vec3>& atomCoordinates, std::vector<OpenMM::Vec3>& velocities,
                       std::vector<OpenMM::Vec3>& forces, std::vector<double>& masses, std::vector<OpenMM::Vec3>& xPrime);
};

} // namespace OpenMM

#endif // __ReferenceBAOABDynamics_H__