ReferenceAndersenThermostat.cpp

/* Portions copyright (c) 2008-2010 Stanford University and Simbios.
 * Contributors: Peter Eastman
 *
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 * permit persons to whom the Software is furnished to do so, subject
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 *
 * The above copyright notice and this permission notice shall be included
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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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#include <string.h>
#include <sstream>

#include "../SimTKUtilities/SimTKOpenMMUtilities.h"
#include "ReferenceAndersenThermostat.h"

using std::vector;

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

       ReferenceAndersenThermostat::ReferenceAndersenThermostat( ) {
       }

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

       ReferenceAndersenThermostat::~ReferenceAndersenThermostat( ) {
       }

      /**---------------------------------------------------------------------------------------
      
         Apply the thermostat at the start of a time step.
      
         @param atomGroups         the groups of atoms to apply the thermostat to
         @param atomVelocities     atom velocities
         @param temperature        thermostat temperature in Kelvin
         @param collisionFrequency collision frequency for each atom in fs^-1
         @param stepSize           integration step size in fs
                  
         --------------------------------------------------------------------------------------- */
          
      void ReferenceAndersenThermostat::applyThermostat( const vector<vector<int> >& atomGroups, RealOpenMM** atomVelocities, RealOpenMM* atomMasses,
              RealOpenMM temperature, RealOpenMM collisionFrequency, RealOpenMM stepSize ) const {
          
          const RealOpenMM collisionProbability = 1.0f - EXP(-collisionFrequency*stepSize);
          for (int i = 0; i < (int) atomGroups.size(); ++i) {
              if (SimTKOpenMMUtilities::getUniformlyDistributedRandomNumber() < collisionProbability) {
                  
                  // A collision occurred, so set the velocities to new values chosen from a Boltzmann distribution.

                  for (int j = 0; j < (int) atomGroups[i].size(); j++) {
                      int atom = atomGroups[i][j];
                      const RealOpenMM velocityScale = static_cast<RealOpenMM>(sqrt(BOLTZ*temperature/atomMasses[atom]));
                      atomVelocities[atom][0] = velocityScale*SimTKOpenMMUtilities::getNormallyDistributedRandomNumber();
                      atomVelocities[atom][1] = velocityScale*SimTKOpenMMUtilities::getNormallyDistributedRandomNumber();
                      atomVelocities[atom][2] = velocityScale*SimTKOpenMMUtilities::getNormallyDistributedRandomNumber();
                  }
              }
          }
          
      }