ProtoMol - an object-oriented component based framework for Molecular Dynamics simulations.

ProtoMol::NoseNVTLeapfrogIntegrator Class Reference

#include <NoseNVTLeapfrogIntegrator.h>

Inheritance diagram for ProtoMol::NoseNVTLeapfrogIntegrator:

List of all members.


Public Member Functions
	NoseNVTLeapfrogIntegrator ()
	NoseNVTLeapfrogIntegrator (Real timestep, Real temperature, Real thermalInertia, Real bathPosition, 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)
Static Public Attributes
const std::string	keyword
Protected Member Functions
virtual void	addModifierAfterInitialize ()
Private Member Functions
void	friction ()
virtual STSIntegrator *	doMake (std::string &errMsg, const std::vector< Value > &values, ForceGroup *fg) const
Private Attributes
const Real	myTemperature
const Real	myThermalInertia
Real	myBathPosition
Real	myTargetKE
Real	mySumMass
Friends
class	ModifierFriction

Constructor & Destructor Documentation

ProtoMol::NoseNVTLeapfrogIntegrator::NoseNVTLeapfrogIntegrator ( )

ProtoMol::NoseNVTLeapfrogIntegrator::NoseNVTLeapfrogIntegrator ( Real timestep,

Real temperature,

Real thermalInertia,

Real bathPosition,

ForceGroup * overloadedForces

)

Member Function Documentation

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

Add modifiers which should not modify during initialize.

Reimplemented from ProtoMol::STSIntegrator.

virtual STSIntegrator* ProtoMol::NoseNVTLeapfrogIntegrator::doMake ( std::string & errMsg,

const std::vector< Value > & values,

ForceGroup * fg

) const [private, virtual]

Implements ProtoMol::STSIntegrator.

void ProtoMol::NoseNVTLeapfrogIntegrator::friction ( ) [private]

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

Implements ProtoMol::Makeable.

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

retrieve all parameters

Reimplemented from ProtoMol::STSIntegrator.

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

number of parameters

Implements ProtoMol::Makeable.

void ProtoMol::NoseNVTLeapfrogIntegrator::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.