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

#include <STSIntegrator.h>

Inheritance diagram for ProtoMol::STSIntegrator:

ProtoMol::StandardIntegrator ProtoMol::Integrator ProtoMol::Makeable ProtoMol::BBKIntegrator ProtoMol::DMDLeapfrogIntegrator ProtoMol::iSGIntegrator ProtoMol::LangevinImpulseIntegrator ProtoMol::LeapfrogIntegrator ProtoMol::NoseNVTLeapfrogIntegrator ProtoMol::NPTVerletIntegrator ProtoMol::NVTVerletIntegrator ProtoMol::PaulTrapIntegrator ProtoMol::PLeapfrogIntegrator List of all members.

Public Member Functions

 STSIntegrator ()
 STSIntegrator (Real timestep, ForceGroup *overloadedForces)
STSIntegrator * make (std::string &errMsg, const std::vector< Value > &values, ForceGroup *fg) const
virtual void getParameters (std::vector< Parameter > &parameter) const
virtual void initialize (GenericTopology *topo, Vector3DBlock *positions, Vector3DBlock *velocities, ScalarStructure *energies)
virtual Integrator * next ()
virtual const Integrator * next () const
virtual Real getTimestep () const

Protected Member Functions

virtual void doDrift ()
virtual void addModifierAfterInitialize ()
virtual void doDriftOrNextIntegrator ()
virtual void calculateForces ()

Private Member Functions

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

Private Attributes

const Real myTimestep

Constructor & Destructor Documentation

ProtoMol::STSIntegrator::STSIntegrator (   ) 
 

ProtoMol::STSIntegrator::STSIntegrator (  Real  timestep,
ForceGroup *  overloadedForces
) 
 

Member Function Documentation

void ProtoMol::STSIntegrator::addModifierAfterInitialize (   )  [protected, virtual]
 

Add modifiers which should not modify during initialize.

Reimplemented from ProtoMol::Integrator.

Reimplemented in ProtoMol::NoseNVTLeapfrogIntegrator, ProtoMol::NPTVerletIntegrator, ProtoMol::NVTVerletIntegrator, and ProtoMol::iSGIntegrator.

void ProtoMol::STSIntegrator::calculateForces (   )  [protected, virtual]
 

Reimplemented from ProtoMol::StandardIntegrator.

void ProtoMol::STSIntegrator::doDrift (   )  [protected, virtual]
 

Reimplemented in ProtoMol::LangevinImpulseIntegrator, ProtoMol::NPTVerletIntegrator, ProtoMol::NVTVerletIntegrator, ProtoMol::PaulTrapIntegrator, and ProtoMol::iSGIntegrator.

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

Implements ProtoMol::StandardIntegrator.

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

Implemented in ProtoMol::BBKIntegrator, ProtoMol::DMDLeapfrogIntegrator, ProtoMol::LangevinImpulseIntegrator, ProtoMol::LeapfrogIntegrator, ProtoMol::NoseNVTLeapfrogIntegrator, ProtoMol::NPTVerletIntegrator, ProtoMol::NVTVerletIntegrator, ProtoMol::PaulTrapIntegrator, ProtoMol::PLeapfrogIntegrator, and ProtoMol::iSGIntegrator.

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

retrieve all parameters

Implements ProtoMol::Makeable.

Reimplemented in ProtoMol::BBKIntegrator, ProtoMol::DMDLeapfrogIntegrator, ProtoMol::LangevinImpulseIntegrator, ProtoMol::NoseNVTLeapfrogIntegrator, ProtoMol::NPTVerletIntegrator, ProtoMol::NVTVerletIntegrator, ProtoMol::PaulTrapIntegrator, and ProtoMol::iSGIntegrator.

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

Returns the time step of the actual integrator.

Implements ProtoMol::Integrator.

void ProtoMol::STSIntegrator::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::BBKIntegrator, ProtoMol::DMDLeapfrogIntegrator, ProtoMol::LangevinImpulseIntegrator, ProtoMol::LeapfrogIntegrator, ProtoMol::NoseNVTLeapfrogIntegrator, ProtoMol::NPTVerletIntegrator, ProtoMol::NVTVerletIntegrator, ProtoMol::PaulTrapIntegrator, ProtoMol::PLeapfrogIntegrator, and ProtoMol::iSGIntegrator.

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

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

Implements ProtoMol::Integrator.

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

Implements ProtoMol::Integrator.

Member Data Documentation

const Real ProtoMol::STSIntegrator::myTimestep [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.