ReferenceLincsAlgorithm.h

/* Portions copyright (c) 2006-2009 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
 * "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
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 */

#ifndef __ReferenceLincsAlgorithm_H__
#define __ReferenceLincsAlgorithm_H__

#include "ReferenceConstraintAlgorithm.h"
#include "../SimTKUtilities/SimTKOpenMMRealType.h"
#include <vector>

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

class ReferenceLincsAlgorithm : public ReferenceConstraintAlgorithm {

   protected:

      int _numTerms;
      int _numberOfConstraints;
      int** _atomIndices;
      RealOpenMM* _distance;

      bool _hasInitialized;
      std::vector<std::vector<int> > _linkedConstraints;
      std::vector<RealOpenMM> _sMatrix;
      std::vector<RealOpenMM> _rhs1;
      std::vector<RealOpenMM> _rhs2;
      std::vector<RealOpenMM> _solution;
      std::vector<std::vector<RealOpenMM> > _couplingMatrix;
      std::vector<OpenMM::RealVec> _constraintDir;


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

         Set the number of terms to use in the series expansion

         @param numberOfAtoms    number of atoms
         @param inverseMasses    1/mass

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

      void initialize(int numberOfAtoms, std::vector<RealOpenMM>& inverseMasses);

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

         Solve the matrix equation

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

      void solveMatrix();

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

         Update the atom position based on the solution to the matrix equation.

         @param numberOfAtoms    number of atoms
         @param atomCoordinates  atom coordinates
         @param inverseMasses    1/mass

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

      void updateAtomPositions(int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<RealOpenMM>& inverseMasses);

   public:

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

         ReferenceLincsAlgorithm constructor

         @param numberOfConstraints      number of constraints
         @param atomIndices              atom indices for contraints
         @param distance                 distances for constraints

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

      ReferenceLincsAlgorithm( int numberOfConstraints, int** atomIndices, RealOpenMM* distance );

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

         Get number of constraints

         @return number of constraints

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

      int getNumberOfConstraints( void ) const;

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

         Get the number of terms to use in the series expansion

         @return terms

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

      int getNumTerms( void ) const;

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

         Set the number of terms to use in the series expansion

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

      void setNumTerms( int terms );

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

         Apply Lincs algorithm

         @param numberOfAtoms    number of atoms
         @param atomCoordinates  atom coordinates
         @param atomCoordinatesP atom coordinates prime
         @param inverseMasses    1/mass

         @return ReferenceDynamics::DefaultReturn if converge; else
          return ReferenceDynamics::ErrorReturn

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

      int apply( int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
                       std::vector<OpenMM::RealVec>& atomCoordinatesP, std::vector<RealOpenMM>& inverseMasses );
};

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

#endif // __ReferenceLincsAlgorithm_H__