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

#include <MTSIntegrator.h>

Inheritance diagram for ProtoMol::MTSIntegrator:

ProtoMol::StandardIntegrator ProtoMol::Integrator ProtoMol::Makeable ProtoMol::DihedralHMCIntegrator ProtoMol::ImpulseIntegrator ProtoMol::MCIntegrator ProtoMol::MOLLYIntegrator ProtoMol::UmbrellaIntegrator ProtoMol::DLMCIntegrator ProtoMol::HMCIntegrator ProtoMol::ShadowHMCIntegrator ProtoMol::BSplineMOLLYIntegrator ProtoMol::EquilibriumMOLLYIntegrator List of all members.

Public Member Functions

 MTSIntegrator ()
 MTSIntegrator (int cycles, ForceGroup *overloadedForces, StandardIntegrator *nextIntegrator)
virtual ~MTSIntegrator ()
MTSIntegrator * make (std::string &errMsg, const std::vector< Value > &values, ForceGroup *fg, StandardIntegrator *nextIntegrator) const
virtual void getParameters (std::vector< Parameter > &parameter) const
virtual unsigned int getParameterSize () const
virtual Real getTimestep () const
virtual void initialize (GenericTopology *topo, Vector3DBlock *positions, Vector3DBlock *velocities, ScalarStructure *energies)
virtual Integrator * next ()
virtual const Integrator * next () const

Protected Member Functions

virtual void doDriftOrNextIntegrator ()

Protected Attributes

StandardIntegrator * myNextIntegrator
const int myCycleLength

Private Member Functions

virtual MTSIntegrator * doMake (std::string &errMsg, const std::vector< Value > &values, ForceGroup *fg, StandardIntegrator *nextIntegrator) const=0

Constructor & Destructor Documentation

ProtoMol::MTSIntegrator::MTSIntegrator (   ) 
 

ProtoMol::MTSIntegrator::MTSIntegrator (  int  cycles,
ForceGroup *  overloadedForces,
StandardIntegrator *  nextIntegrator
) 
 

ProtoMol::MTSIntegrator::~MTSIntegrator (   )  [virtual]
 

Member Function Documentation

void ProtoMol::MTSIntegrator::doDriftOrNextIntegrator (   )  [protected, virtual]
 

Implements ProtoMol::StandardIntegrator.

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

Implemented in ProtoMol::BSplineMOLLYIntegrator, ProtoMol::DihedralHMCIntegrator, ProtoMol::DLMCIntegrator, ProtoMol::EquilibriumMOLLYIntegrator, ProtoMol::HMCIntegrator, ProtoMol::ImpulseIntegrator, ProtoMol::ShadowHMCIntegrator, and ProtoMol::UmbrellaIntegrator.

void ProtoMol::MTSIntegrator::getParameters (  std::vector< Parameter > &  parameter  )  const [virtual]
 

retrieve all parameters

Implements ProtoMol::Makeable.

Reimplemented in ProtoMol::BSplineMOLLYIntegrator, ProtoMol::DihedralHMCIntegrator, ProtoMol::MCIntegrator, ProtoMol::ShadowHMCIntegrator, and ProtoMol::UmbrellaIntegrator.

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

number of parameters

Implements ProtoMol::Makeable.

Reimplemented in ProtoMol::BSplineMOLLYIntegrator, ProtoMol::DihedralHMCIntegrator, ProtoMol::DLMCIntegrator, ProtoMol::HMCIntegrator, ProtoMol::ShadowHMCIntegrator, and ProtoMol::UmbrellaIntegrator.

Real ProtoMol::MTSIntegrator::getTimestep (   )  const [inline, virtual]
 

Returns the time step of the actual integrator.

Implements ProtoMol::Integrator.

void ProtoMol::MTSIntegrator::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::StandardIntegrator.

Reimplemented in ProtoMol::BSplineMOLLYIntegrator, ProtoMol::DihedralHMCIntegrator, ProtoMol::DLMCIntegrator, ProtoMol::EquilibriumMOLLYIntegrator, ProtoMol::HMCIntegrator, ProtoMol::ImpulseIntegrator, ProtoMol::MCIntegrator, ProtoMol::MOLLYIntegrator, ProtoMol::ShadowHMCIntegrator, and ProtoMol::UmbrellaIntegrator.

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

const Integrator * ProtoMol::MTSIntegrator::next (   )  const [inline, virtual]
 

Implements ProtoMol::Integrator.

Integrator * ProtoMol::MTSIntegrator::next (   )  [inline, virtual]
 

Implements ProtoMol::Integrator.

Member Data Documentation

const int ProtoMol::MTSIntegrator::myCycleLength [protected]
 

StandardIntegrator* ProtoMol::MTSIntegrator::myNextIntegrator [protected]
 

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.