ProtoMol - an object-oriented component based framework for Molecular Dynamics simulations.
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ProtoMol::DLMCIntegrator Class Reference

#include <DLMCIntegrator.h>

Inheritance diagram for ProtoMol::DLMCIntegrator:

ProtoMol::MCIntegrator ProtoMol::MTSIntegrator ProtoMol::StandardIntegrator ProtoMol::Integrator ProtoMol::Makeable List of all members.

Public Member Functions

 DLMCIntegrator ()
 DLMCIntegrator (int cycles, bool randomCycLen, Real initialTemperature, ForceGroup *overloadedForces, StandardIntegrator *nextIntegrator)
virtual std::string getIdNoAlias () const
virtual unsigned int getParameterSize () const
virtual void initialize (GenericTopology *topo, Vector3DBlock *positions, Vector3DBlock *velocities, ScalarStructure *energies)

Static Public Attributes

const std::string keyword

Protected Member Functions

virtual void perturbSystem ()
virtual void saveValues ()
virtual void restoreValues ()

Private Member Functions

virtual MTSIntegrator * doMake (std::string &errMsg, const std::vector< Value > &values, ForceGroup *fg, StandardIntegrator *nextIntegrator) const

Private Attributes

Force * hdf
bool lift

Static Private Attributes

const int myNumParameters

Constructor & Destructor Documentation

ProtoMol::DLMCIntegrator::DLMCIntegrator (   ) 
 

ProtoMol::DLMCIntegrator::DLMCIntegrator (  int  cycles,
bool  randomCycLen,
Real  initialTemperature,
ForceGroup *  overloadedForces,
StandardIntegrator *  nextIntegrator
) 
 

Member Function Documentation

virtual MTSIntegrator* ProtoMol::DLMCIntegrator::doMake (  std::string &  errMsg,
const std::vector< Value > &  values,
ForceGroup *  fg,
StandardIntegrator *  nextIntegrator
)  const [private, virtual]
 

Implements ProtoMol::MTSIntegrator.

virtual std::string ProtoMol::DLMCIntegrator::getIdNoAlias (   )  const [inline, virtual]
 

Implements ProtoMol::Makeable.

virtual unsigned int ProtoMol::DLMCIntegrator::getParameterSize (   )  const [inline, virtual]
 

number of parameters

Reimplemented from ProtoMol::MTSIntegrator.

void ProtoMol::DLMCIntegrator::initialize (  GenericTopology *  topo,
Vector3DBlock *  positions,
Vector3DBlock *  velocities,
ScalarStructure *  energies
)  [virtual]
 

Set the integrator up. This method can be called at any time, and should perform any starting force evaluations the integrator needs in order to run correctly. The simulation data should be kept in the given structures.

Reimplemented from ProtoMol::MCIntegrator.

void ProtoMol::DLMCIntegrator::perturbSystem (   )  [protected, virtual]
 

Each class must implement its own system perturbation method.

Implements ProtoMol::MCIntegrator.

void ProtoMol::DLMCIntegrator::restoreValues (   )  [protected, virtual]
 

Implements ProtoMol::MCIntegrator.

void ProtoMol::DLMCIntegrator::saveValues (   )  [protected, virtual]
 

Save/restore state implementations (default pos, vel & energies).

Implements ProtoMol::MCIntegrator.

Member Data Documentation

Force* ProtoMol::DLMCIntegrator::hdf [private]
 

const string ProtoMol::DLMCIntegrator::keyword [static]
 

bool ProtoMol::DLMCIntegrator::lift [private]
 

const int ProtoMol::DLMCIntegrator::myNumParameters [static, private]
 

The documentation for this class was generated from the following files: Last update: . GNU GENERAL PUBLIC LICENSE, copyrighted by the University of Notre Dame and the University of Bergen, Norway.