OpenMD::Velocitizer Class Reference

Velocity-modifying routines. More...

#include <Velocitizer.hpp>

Public Member Functions
	Velocitizer (SimInfo *info)
void	randomize (RealType ct)
	Resamples velocities and angular momenta Resamples velocities and angular momenta from a Maxwell-Boltzmann distribution.
void	randomizeChargeVelocity (RealType ct)
	Resamples charge velocities Resamples charge velocities from a Maxwell-Boltzmann distribution.
void	scale (RealType lambda)
	Scales velocities and angular momenta by a scaling factor Rescales velocity (and angular momenta) by a scaling factor.
void	removeComDrift ()
	Removes Center of Mass Drift Velocity Removes the center of mass drift velocity (required for accurate calculations of diffusion).
void	removeAngularDrift ()
	Removes Center of Mass Angular momentum Removes the center of mass angular momentum (particularly useful in non-periodic simulations).

Detailed Description

Velocity-modifying routines.

Definition at line 62 of file Velocitizer.hpp.

Constructor & Destructor Documentation

Velocitizer()

OpenMD::Velocitizer::Velocitizer

(

SimInfo *

info

)

Definition at line 61 of file Velocitizer.cpp.

Member Function Documentation

randomize()

void OpenMD::Velocitizer::randomize

(

RealType

ct

)

Resamples velocities and angular momenta Resamples velocities and angular momenta from a Maxwell-Boltzmann distribution.

Parameters

t	: Temperature of the new distribution.

Definition at line 96 of file Velocitizer.cpp.

References OpenMD::SimInfo::beginMolecule(), OpenMD::StuntDouble::getI(), OpenMD::StuntDouble::getMass(), OpenMD::SimInfo::getNdf(), OpenMD::SimInfo::getNdfRaw(), OpenMD::StuntDouble::isDirectional(), OpenMD::StuntDouble::isLinear(), OpenMD::StuntDouble::linearAxis(), OpenMD::SimInfo::nextMolecule(), removeAngularDrift(), removeComDrift(), OpenMD::StuntDouble::setJ(), and OpenMD::StuntDouble::setVel().

randomizeChargeVelocity()

void OpenMD::Velocitizer::randomizeChargeVelocity

(

RealType

ct

)

Resamples charge velocities Resamples charge velocities from a Maxwell-Boltzmann distribution.

Parameters

ct	: Charge temperature of the new distribution.

Definition at line 166 of file Velocitizer.cpp.

References OpenMD::SimInfo::beginMolecule(), OpenMD::RigidBody::getAtoms(), OpenMD::Atom::getAtomType(), OpenMD::StuntDouble::isAtom(), OpenMD::StuntDouble::isRigidBody(), OpenMD::SimInfo::nextMolecule(), and OpenMD::StuntDouble::setFlucQVel().

removeAngularDrift()

void OpenMD::Velocitizer::removeAngularDrift

(

)

Removes Center of Mass Angular momentum Removes the center of mass angular momentum (particularly useful in non-periodic simulations).

Definition at line 259 of file Velocitizer.cpp.

References OpenMD::SimInfo::beginMolecule(), OpenMD::cross(), OpenMD::Thermo::getComAll(), OpenMD::Thermo::getInertiaTensor(), OpenMD::StuntDouble::getPos(), OpenMD::StuntDouble::getVel(), OpenMD::SquareMatrix3< Real >::inverse(), OpenMD::SimInfo::nextMolecule(), and OpenMD::StuntDouble::setVel().

Referenced by randomize(), and scale().

removeComDrift()

void OpenMD::Velocitizer::removeComDrift

(

)

Removes Center of Mass Drift Velocity Removes the center of mass drift velocity (required for accurate calculations of diffusion).

Definition at line 239 of file Velocitizer.cpp.

References OpenMD::SimInfo::beginMolecule(), OpenMD::Thermo::getComVel(), OpenMD::StuntDouble::getVel(), OpenMD::SimInfo::nextMolecule(), and OpenMD::StuntDouble::setVel().

Referenced by randomize(), and scale().

scale()

void OpenMD::Velocitizer::scale

(

RealType

lambda

)

Scales velocities and angular momenta by a scaling factor Rescales velocity (and angular momenta) by a scaling factor.

Parameters

lambda

: Scaling factor (must be >= 0)

Definition at line 65 of file Velocitizer.cpp.

References OpenMD::SimInfo::beginMolecule(), OpenMD::StuntDouble::getJ(), OpenMD::StuntDouble::getVel(), OpenMD::StuntDouble::isDirectional(), OpenMD::SimInfo::nextMolecule(), removeAngularDrift(), removeComDrift(), OpenMD::StuntDouble::setJ(), and OpenMD::StuntDouble::setVel().

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The documentation for this class was generated from the following files:

• brains/Velocitizer.hpp
• brains/Velocitizer.cpp