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

#include <BBKIntegrator.h>

Inheritance diagram for ProtoMol::BBKIntegrator:

ProtoMol::STSIntegrator ProtoMol::StandardIntegrator ProtoMol::Integrator ProtoMol::Makeable List of all members.

Public Member Functions

 BBKIntegrator ()
 BBKIntegrator (Real timestep, Real bbkTemperature, Real gamma, int seed, ForceGroup *overloadedForces)
virtual std::string getIdNoAlias () const
virtual void getParameters (std::vector< Parameter > &parameters) const
virtual unsigned int getParameterSize () const
virtual void initialize (GenericTopology *topo, Vector3DBlock *positions, Vector3DBlock *velocities, ScalarStructure *energies)
virtual void run (int numTimesteps)

Static Public Attributes

const std::string keyword

Private Member Functions

virtual STSIntegrator * doMake (std::string &errMsg, const std::vector< Value > &values, ForceGroup *fg) const
void doFirstHalfKick ()
void doSecondHalfKick ()
void addRandomForceToMyForce ()

Private Attributes

Real myLangevinTemperature
Real myGamma
int mySeed

Detailed Description

BBKIntegrator which is one type of Langevin integrator using the BBK discretization

Constructor & Destructor Documentation

ProtoMol::BBKIntegrator::BBKIntegrator (   ) 
 

ProtoMol::BBKIntegrator::BBKIntegrator (  Real  timestep,
Real  bbkTemperature,
Real  gamma,
int  seed,
ForceGroup *  overloadedForces
) 
 

Member Function Documentation

void ProtoMol::BBKIntegrator::addRandomForceToMyForce (   )  [private]
 

void ProtoMol::BBKIntegrator::doFirstHalfKick (   )  [private]
 

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

Implements ProtoMol::STSIntegrator.

void ProtoMol::BBKIntegrator::doSecondHalfKick (   )  [private]
 

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

Implements ProtoMol::Makeable.

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

retrieve all parameters

Reimplemented from ProtoMol::STSIntegrator.

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

number of parameters

Implements ProtoMol::Makeable.

void ProtoMol::BBKIntegrator::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::STSIntegrator.

void ProtoMol::BBKIntegrator::run (  int  numTimesteps  )  [virtual]
 

Run the integrator for the certain number of timesteps. It can be assumed that the topology and forces have not changed since the last time the integrator was initialized.

Reimplemented from ProtoMol::StandardIntegrator.

Member Data Documentation

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

Real ProtoMol::BBKIntegrator::myGamma [private]
 

Real ProtoMol::BBKIntegrator::myLangevinTemperature [private]
 

int ProtoMol::BBKIntegrator::mySeed [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.