ReferenceDynamics.cpp 8.86 KB
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/* Portions copyright (c) 2006 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
 * LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
 * OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
 * WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
 */

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#include <cstring>
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#include <sstream>

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#include "SimTKOpenMMCommon.h"
#include "SimTKOpenMMUtilities.h"
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#include "ReferenceDynamics.h"

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#include <cstdio>

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using std::vector;
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using namespace OpenMM;
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/**---------------------------------------------------------------------------------------

   ReferenceDynamics constructor

   @param numberOfAtoms  number of atoms
   @param deltaT         delta t for dynamics
   @param temperature    temperature

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

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ReferenceDynamics::ReferenceDynamics(int numberOfAtoms,  RealOpenMM deltaT, RealOpenMM temperature) : 
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                  _numberOfAtoms(numberOfAtoms), _deltaT(deltaT), _temperature(temperature) {

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

   // static const char* methodName = "\nReferenceDynamics::ReferenceDynamics";

   static const RealOpenMM one        =  1.0;

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

   _timeStep             = 0;

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   _ownReferenceConstraint = false;
   _referenceConstraint    = NULL;
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}

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

   ReferenceDynamics destructor

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

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ReferenceDynamics::~ReferenceDynamics() {
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   // ---------------------------------------------------------------------------------------

   // static const char* methodName = "\nReferenceDynamics::~ReferenceDynamics";

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

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   if (_ownReferenceConstraint) {
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      delete _referenceConstraint;
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   }
}

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

   Get number of atoms

   @return number of atoms

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

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int ReferenceDynamics::getNumberOfAtoms() const {
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   // ---------------------------------------------------------------------------------------

   // static const char* methodName  = "\nReferenceDynamics::getNumberOfAtoms";

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

   return _numberOfAtoms;
}

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

   Get time step

   @return time step

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

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int ReferenceDynamics::getTimeStep() const {
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   // ---------------------------------------------------------------------------------------

   // static const char* methodName  = "\nReferenceDynamics::getTimeStep";

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

   return _timeStep;
}

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

   Increment time step

   @return incremented time step

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

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int ReferenceDynamics::incrementTimeStep() {
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   // ---------------------------------------------------------------------------------------

   // static const char* methodName  = "\nReferenceDynamics::getTimeStep";

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

   return (++_timeStep);
}

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

   Get delta t

   @return deltaT

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

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RealOpenMM ReferenceDynamics::getDeltaT() const {
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   // ---------------------------------------------------------------------------------------

   // static const char* methodName  = "\nReferenceDynamics::getDeltaT";

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

   return _deltaT;
}

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

   Set delta t

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

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void ReferenceDynamics::setDeltaT(RealOpenMM deltaT) {
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   // ---------------------------------------------------------------------------------------

   // static const char* methodName  = "\nReferenceDynamics::setDeltaT";

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

   _deltaT = deltaT;
}

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

   Get temperature

   @return temperature

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

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RealOpenMM ReferenceDynamics::getTemperature() const {
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   // ---------------------------------------------------------------------------------------

   // static const char* methodName  = "\nReferenceDynamics::getTemperature";

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

   return _temperature;
}

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

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   Get ReferenceConstraint
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   @return ReferenceConstraint  object
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   --------------------------------------------------------------------------------------- */

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ReferenceConstraintAlgorithm* ReferenceDynamics::getReferenceConstraintAlgorithm() const {
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   // ---------------------------------------------------------------------------------------

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   // static const char* methodName  = "\nReferenceDynamics::getReferenceConstraint";
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   // ---------------------------------------------------------------------------------------

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   return _referenceConstraint;
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}

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

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   Set ReferenceConstraint
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   @param referenceConstraint  ReferenceConstraint object
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   --------------------------------------------------------------------------------------- */

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void ReferenceDynamics::setReferenceConstraintAlgorithm(ReferenceConstraintAlgorithm* referenceConstraint) {
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   // ---------------------------------------------------------------------------------------

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   // static const char* methodName  = "\nReferenceDynamics::setReferenceConstraint";
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   // ---------------------------------------------------------------------------------------

   // delete if own

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   if (_referenceConstraint && _ownReferenceConstraint) {
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      delete _referenceConstraint;
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   }

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   _referenceConstraint = referenceConstraint;
   _ownReferenceConstraint = 0;
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}

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

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   Update -- driver routine for performing dynamics update of coordinates
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   and velocities

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   @param system              the System to be integrated
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   @param atomCoordinates     atom coordinates
   @param velocities          velocities
   @param forces              forces
   @param masses              atom masses
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   @param tolerance           the constraint tolerance
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   --------------------------------------------------------------------------------------- */

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void ReferenceDynamics::update(const OpenMM::System& system, vector<RealVec>& atomCoordinates,
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                               vector<RealVec>& velocities, vector<RealVec>& forces, vector<RealOpenMM>& masses, RealOpenMM tolerance) {
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   // ---------------------------------------------------------------------------------------

   static const char* methodName      = "\nReferenceDynamics::update";

   static const RealOpenMM zero       =  0.0;
   static const RealOpenMM one        =  1.0;

   // ---------------------------------------------------------------------------------------
}