OpenMD::Snapshot Class Reference

The Snapshot class is a repository storing dynamic data during a Simulation. More...

#include <Snapshot.hpp>

Public Member Functions
	Snapshot (int nAtoms, int nRigidbodies, int nCutoffGroups, bool usePBC)
	Snapshot (int nAtoms, int nRigidbodies, int nCutoffGroups, int atomStorageLayout, int rigidBodyStorageLayout, int cutoffGroupStorageLayout, bool usePBC)
int	getID ()
	Returns the id of this Snapshot.
void	setID (int id)
	Sets the id of this Snapshot.
void	clearDerivedProperties ()
	sets the state of the computed properties to false
int	getSize ()
int	getNumberOfAtoms ()
	Returns the number of atoms.
int	getNumberOfRigidBodies ()
	Returns the number of rigid bodies.
int	getNumberOfCutoffGroups ()
	Returns the number of rigid bodies.
Mat3x3d	getHmat ()
	Returns the H-Matrix.
void	setHmat (const Mat3x3d &m)
	Sets the H-Matrix.
Mat3x3d	getInvHmat ()
	Returns the inverse H-Matrix.
Mat3x3d	getBoundingBox ()
	Returns the Bounding Box.
void	setBoundingBox (const Mat3x3d &m)
	Sets the Bounding Box.
Mat3x3d	getInvBoundingBox ()
	Returns the inverse Bounding Box.
RealType	getVolume ()
RealType	getXYarea ()
RealType	getXZarea ()
RealType	getYZarea ()
void	setVolume (const RealType vol)
void	wrapVector (Vector3d &v)
	Wrapping the vector according to periodic boundary condition.
Vector3d	scaleVector (Vector3d &v)
	Scaling a vector to multiples of the periodic box.
void	setCOM (const Vector3d &com)
void	setCOMvel (const Vector3d &comVel)
void	setCOMw (const Vector3d &comw)
Vector3d	getCOM ()
Vector3d	getCOMvel ()
Vector3d	getCOMw ()
RealType	getTime ()
void	increaseTime (const RealType dt)
void	setTime (const RealType time)
void	setBondPotential (const RealType bp)
void	setBendPotential (const RealType bp)
void	setTorsionPotential (const RealType tp)
void	setInversionPotential (const RealType ip)
RealType	getBondPotential ()
RealType	getBendPotential ()
RealType	getTorsionPotential ()
RealType	getInversionPotential ()
RealType	getShortRangePotential ()
void	setLongRangePotentials (const potVec lrPot)
RealType	getLongRangePotential ()
potVec	getLongRangePotentials ()
void	setReciprocalPotential (const RealType rp)
RealType	getReciprocalPotential ()
void	setSurfacePotential (const RealType sp)
RealType	getSurfacePotential ()
void	setSelfPotentials (const potVec sp)
RealType	getSelfPotential ()
potVec	getSelfPotentials ()
void	setExcludedPotentials (const potVec exPot)
potVec	getExcludedPotentials ()
RealType	getExcludedPotential ()
void	setRestraintPotential (const RealType rp)
RealType	getRestraintPotential ()
void	setRawPotential (const RealType rp)
RealType	getRawPotential ()
void	setSelectionPotentials (const potVec selPot)
potVec	getSelectionPotentials ()
RealType	getPotentialEnergy ()
void	setPotentialEnergy (const RealType pe)
RealType	getKineticEnergy ()
RealType	getTranslationalKineticEnergy ()
RealType	getRotationalKineticEnergy ()
RealType	getElectronicKineticEnergy ()
void	setKineticEnergy (const RealType ke)
void	setTranslationalKineticEnergy (const RealType tke)
void	setRotationalKineticEnergy (const RealType rke)
void	setElectronicKineticEnergy (const RealType eke)
RealType	getTotalEnergy ()
void	setTotalEnergy (const RealType te)
RealType	getConservedQuantity ()
void	setConservedQuantity (const RealType cq)
RealType	getTemperature ()
void	setTemperature (const RealType temp)
RealType	getElectronicTemperature ()
void	setElectronicTemperature (const RealType eTemp)
RealType	getNetCharge ()
void	setNetCharge (const RealType nChg)
RealType	getChargeMomentum ()
void	setChargeMomentum (const RealType cMom)
RealType	getPressure ()
void	setPressure (const RealType pressure)
Mat3x3d	getPressureTensor ()
void	setPressureTensor (const Mat3x3d &pressureTensor)
Mat3x3d	getVirialTensor ()
void	setVirialTensor (const Mat3x3d &virialTensor)
Vector3d	getConductiveHeatFlux ()
void	setConductiveHeatFlux (const Vector3d &chf)
Vector3d	getConvectiveHeatFlux ()
void	setConvectiveHeatFlux (const Vector3d &chf)
Vector3d	getHeatFlux ()
Vector3d	getSystemDipole ()
void	setSystemDipole (const Vector3d &bd)
Mat3x3d	getSystemQuadrupole ()
void	setSystemQuadrupole (const Mat3x3d &bq)
pair< RealType, RealType >	getThermostat ()
void	setThermostat (const pair< RealType, RealType > &thermostat)
pair< RealType, RealType >	getElectronicThermostat ()
void	setElectronicThermostat (const pair< RealType, RealType > &eThermostat)
Mat3x3d	getBarostat ()
void	setBarostat (const Mat3x3d &barostat)
std::shared_ptr< SPFData >	getSPFData ()
void	setSPFData (std::shared_ptr< SPFData > data)
Mat3x3d	getInertiaTensor ()
void	setInertiaTensor (const Mat3x3d &inertiaTensor)
RealType	getGyrationalVolume ()
void	setGyrationalVolume (const RealType gv)
RealType	getHullVolume ()
void	setHullVolume (const RealType hv)
void	setOrthoTolerance (RealType orthoTolerance)

Static Public Member Functions
static int	getFrameDataSize ()
	Returns the number of bytes in a FrameData structure.

Public Attributes
DataStorage	atomData
DataStorage	rigidbodyData
DataStorage	cgData
FrameData	frameData
bool	hasTotalEnergy
bool	hasTranslationalKineticEnergy
bool	hasRotationalKineticEnergy
bool	hasElectronicKineticEnergy
bool	hasKineticEnergy
bool	hasShortRangePotential
bool	hasLongRangePotential
bool	hasExcludedPotential
bool	hasSelfPotential
bool	hasPotentialEnergy
bool	hasXYarea
bool	hasXZarea
bool	hasYZarea
bool	hasVolume
bool	hasPressure
bool	hasTemperature
bool	hasElectronicTemperature
bool	hasNetCharge
bool	hasChargeMomentum
bool	hasCOM
bool	hasCOMvel
bool	hasCOMw
bool	hasPressureTensor
bool	hasSystemDipole
bool	hasSystemQuadrupole
bool	hasConvectiveHeatFlux
bool	hasInertiaTensor
bool	hasGyrationalVolume
bool	hasHullVolume
bool	hasBoundingBox

Detailed Description

The Snapshot class is a repository storing dynamic data during a Simulation.

Every Snapshot contains FrameData (for global information) as well as DataStorage (one for Atoms, one for RigidBodies, and one for CutoffGroups).

Definition at line 166 of file Snapshot.hpp.

Constructor & Destructor Documentation

Snapshot() [1/2]

OpenMD::Snapshot::Snapshot	(	int	nAtoms,
		int	nRigidbodies,
		int	nCutoffGroups,
		bool	usePBC )

Definition at line 64 of file Snapshot.cpp.

Snapshot() [2/2]

OpenMD::Snapshot::Snapshot	(	int	nAtoms,
		int	nRigidbodies,
		int	nCutoffGroups,
		int	atomStorageLayout,
		int	rigidBodyStorageLayout,
		int	cutoffGroupStorageLayout,
		bool	usePBC )

Definition at line 99 of file Snapshot.cpp.

Member Function Documentation

clearDerivedProperties()

void OpenMD::Snapshot::clearDerivedProperties

(

)

sets the state of the computed properties to false

Definition at line 138 of file Snapshot.cpp.

References clearDerivedProperties().

Referenced by clearDerivedProperties().

getBarostat()

Mat3x3d OpenMD::Snapshot::getBarostat

(

)

Definition at line 747 of file Snapshot.cpp.

getBendPotential()

RealType OpenMD::Snapshot::getBendPotential

(

)

Definition at line 432 of file Snapshot.cpp.

getBondPotential()

RealType OpenMD::Snapshot::getBondPotential

(

)

Definition at line 430 of file Snapshot.cpp.

getBoundingBox()

Mat3x3d OpenMD::Snapshot::getBoundingBox

(

)

Returns the Bounding Box.

Definition at line 284 of file Snapshot.cpp.

References getBoundingBox().

Referenced by getBoundingBox(), and OpenMD::Thermo::getBoundingBox().

getChargeMomentum()

RealType OpenMD::Snapshot::getChargeMomentum

(

)

Definition at line 663 of file Snapshot.cpp.

getCOM()

Vector3d OpenMD::Snapshot::getCOM

(

)

Definition at line 390 of file Snapshot.cpp.

getCOMvel()

Vector3d OpenMD::Snapshot::getCOMvel

(

)

Definition at line 392 of file Snapshot.cpp.

getCOMw()

Vector3d OpenMD::Snapshot::getCOMw

(

)

Definition at line 394 of file Snapshot.cpp.

getConductiveHeatFlux()

Vector3d OpenMD::Snapshot::getConductiveHeatFlux

(

)

Definition at line 694 of file Snapshot.cpp.

getConservedQuantity()

RealType OpenMD::Snapshot::getConservedQuantity

(

)

Definition at line 632 of file Snapshot.cpp.

getConvectiveHeatFlux()

Vector3d OpenMD::Snapshot::getConvectiveHeatFlux

(

)

Definition at line 698 of file Snapshot.cpp.

getElectronicKineticEnergy()

RealType OpenMD::Snapshot::getElectronicKineticEnergy

(

)

Definition at line 592 of file Snapshot.cpp.

getElectronicTemperature()

RealType OpenMD::Snapshot::getElectronicTemperature

(

)

Definition at line 647 of file Snapshot.cpp.

getElectronicThermostat()

pair< RealType, RealType > OpenMD::Snapshot::getElectronicThermostat

(

)

Definition at line 739 of file Snapshot.cpp.

getExcludedPotential()

RealType OpenMD::Snapshot::getExcludedPotential

(

)

Definition at line 551 of file Snapshot.cpp.

getExcludedPotentials()

potVec OpenMD::Snapshot::getExcludedPotentials

(

)

Definition at line 547 of file Snapshot.cpp.

getFrameDataSize()

int OpenMD::Snapshot::getFrameDataSize ( )

static

Returns the number of bytes in a FrameData structure.

Definition at line 214 of file Snapshot.cpp.

References getFrameDataSize().

Referenced by getFrameDataSize().

getGyrationalVolume()

RealType OpenMD::Snapshot::getGyrationalVolume

(

)

Definition at line 767 of file Snapshot.cpp.

getHeatFlux()

Vector3d OpenMD::Snapshot::getHeatFlux

(

)

Definition at line 707 of file Snapshot.cpp.

getHmat()

Mat3x3d OpenMD::Snapshot::getHmat

(

)

Returns the H-Matrix.

Definition at line 217 of file Snapshot.cpp.

References getHmat().

Referenced by getHmat().

getHullVolume()

RealType OpenMD::Snapshot::getHullVolume

(

)

Definition at line 776 of file Snapshot.cpp.

getID()

int OpenMD::Snapshot::getID

(

)

Returns the id of this Snapshot.

Definition at line 195 of file Snapshot.cpp.

References getID().

Referenced by getID().

getInertiaTensor()

Mat3x3d OpenMD::Snapshot::getInertiaTensor

(

)

Definition at line 760 of file Snapshot.cpp.

getInvBoundingBox()

Mat3x3d OpenMD::Snapshot::getInvBoundingBox

(

)

Returns the inverse Bounding Box.

Definition at line 294 of file Snapshot.cpp.

References getInvBoundingBox().

Referenced by getInvBoundingBox().

getInversionPotential()

RealType OpenMD::Snapshot::getInversionPotential

(

)

Definition at line 438 of file Snapshot.cpp.

getInvHmat()

Mat3x3d OpenMD::Snapshot::getInvHmat

(

)

Returns the inverse H-Matrix.

Definition at line 281 of file Snapshot.cpp.

References getInvHmat().

Referenced by getInvHmat().

getKineticEnergy()

RealType OpenMD::Snapshot::getKineticEnergy

(

)

Definition at line 596 of file Snapshot.cpp.

getLongRangePotential()

RealType OpenMD::Snapshot::getLongRangePotential

(

)

Definition at line 505 of file Snapshot.cpp.

getLongRangePotentials()

potVec OpenMD::Snapshot::getLongRangePotentials

(

)

Definition at line 520 of file Snapshot.cpp.

getNetCharge()

RealType OpenMD::Snapshot::getNetCharge

(

)

Definition at line 656 of file Snapshot.cpp.

getNumberOfAtoms()

int OpenMD::Snapshot::getNumberOfAtoms

(

)

Returns the number of atoms.

Definition at line 205 of file Snapshot.cpp.

References getNumberOfAtoms().

Referenced by getNumberOfAtoms().

getNumberOfCutoffGroups()

int OpenMD::Snapshot::getNumberOfCutoffGroups

(

)

Returns the number of rigid bodies.

Definition at line 211 of file Snapshot.cpp.

References getNumberOfCutoffGroups().

Referenced by getNumberOfCutoffGroups().

getNumberOfRigidBodies()

int OpenMD::Snapshot::getNumberOfRigidBodies

(

)

Returns the number of rigid bodies.

Definition at line 208 of file Snapshot.cpp.

References getNumberOfRigidBodies().

Referenced by getNumberOfRigidBodies().

getPotentialEnergy()

RealType OpenMD::Snapshot::getPotentialEnergy

(

)

Definition at line 522 of file Snapshot.cpp.

getPressure()

RealType OpenMD::Snapshot::getPressure

(

)

Definition at line 670 of file Snapshot.cpp.

getPressureTensor()

Mat3x3d OpenMD::Snapshot::getPressureTensor

(

)

Definition at line 677 of file Snapshot.cpp.

getRawPotential()

RealType OpenMD::Snapshot::getRawPotential

(

)

Definition at line 574 of file Snapshot.cpp.

getReciprocalPotential()

RealType OpenMD::Snapshot::getReciprocalPotential

(

)

Definition at line 472 of file Snapshot.cpp.

getRestraintPotential()

RealType OpenMD::Snapshot::getRestraintPotential

(

)

Definition at line 568 of file Snapshot.cpp.

getRotationalKineticEnergy()

RealType OpenMD::Snapshot::getRotationalKineticEnergy

(

)

Definition at line 588 of file Snapshot.cpp.

getSelectionPotentials()

potVec OpenMD::Snapshot::getSelectionPotentials

(

)

Definition at line 580 of file Snapshot.cpp.

getSelfPotential()

RealType OpenMD::Snapshot::getSelfPotential

(

)

Definition at line 485 of file Snapshot.cpp.

getSelfPotentials()

potVec OpenMD::Snapshot::getSelfPotentials

(

)

Definition at line 483 of file Snapshot.cpp.

getShortRangePotential()

RealType OpenMD::Snapshot::getShortRangePotential

(

)

Definition at line 442 of file Snapshot.cpp.

getSize()

int OpenMD::Snapshot::getSize

(

)

Definition at line 200 of file Snapshot.cpp.

getSPFData()

std::shared_ptr< SPFData > OpenMD::Snapshot::getSPFData

(

)

Definition at line 753 of file Snapshot.cpp.

getSurfacePotential()

RealType OpenMD::Snapshot::getSurfacePotential

(

)

Definition at line 462 of file Snapshot.cpp.

getSystemDipole()

Vector3d OpenMD::Snapshot::getSystemDipole

(

)

Definition at line 712 of file Snapshot.cpp.

getSystemQuadrupole()

Mat3x3d OpenMD::Snapshot::getSystemQuadrupole

(

)

Definition at line 719 of file Snapshot.cpp.

getTemperature()

RealType OpenMD::Snapshot::getTemperature

(

)

Definition at line 640 of file Snapshot.cpp.

getThermostat()

pair< RealType, RealType > OpenMD::Snapshot::getThermostat

(

)

Definition at line 730 of file Snapshot.cpp.

getTime()

RealType OpenMD::Snapshot::getTime

(

)

Definition at line 396 of file Snapshot.cpp.

getTorsionPotential()

RealType OpenMD::Snapshot::getTorsionPotential

(

)

Definition at line 434 of file Snapshot.cpp.

getTotalEnergy()

RealType OpenMD::Snapshot::getTotalEnergy

(

)

Definition at line 625 of file Snapshot.cpp.

getTranslationalKineticEnergy()

RealType OpenMD::Snapshot::getTranslationalKineticEnergy

(

)

Definition at line 584 of file Snapshot.cpp.

getVirialTensor()

Mat3x3d OpenMD::Snapshot::getVirialTensor

(

)

Definition at line 688 of file Snapshot.cpp.

getVolume()

RealType OpenMD::Snapshot::getVolume

(

)

Definition at line 326 of file Snapshot.cpp.

getXYarea()

RealType OpenMD::Snapshot::getXYarea

(

)

Definition at line 296 of file Snapshot.cpp.

getXZarea()

RealType OpenMD::Snapshot::getXZarea

(

)

Definition at line 306 of file Snapshot.cpp.

getYZarea()

RealType OpenMD::Snapshot::getYZarea

(

)

Definition at line 316 of file Snapshot.cpp.

increaseTime()

void OpenMD::Snapshot::increaseTime

(

const RealType

dt

)

Definition at line 398 of file Snapshot.cpp.

scaleVector()

Vector3d OpenMD::Snapshot::scaleVector ( Vector3d & v )

inline

Scaling a vector to multiples of the periodic box.

Definition at line 361 of file Snapshot.cpp.

References scaleVector().

Referenced by scaleVector().

setBarostat()

void OpenMD::Snapshot::setBarostat

(

const Mat3x3d &

barostat

)

Definition at line 743 of file Snapshot.cpp.

setBendPotential()

void OpenMD::Snapshot::setBendPotential

(

const RealType

bp

)

Definition at line 409 of file Snapshot.cpp.

setBondPotential()

void OpenMD::Snapshot::setBondPotential

(

const RealType

bp

)

Definition at line 402 of file Snapshot.cpp.

setBoundingBox()

void OpenMD::Snapshot::setBoundingBox

(

const Mat3x3d &

m

)

Sets the Bounding Box.

Definition at line 287 of file Snapshot.cpp.

References OpenMD::SquareMatrix3< Real >::inverse(), and setBoundingBox().

Referenced by OpenMD::Thermo::getBoundingBox(), and setBoundingBox().

setChargeMomentum()

void OpenMD::Snapshot::setChargeMomentum

(

const RealType

cMom

)

Definition at line 665 of file Snapshot.cpp.

setCOM()

void OpenMD::Snapshot::setCOM

(

const Vector3d &

com

)

Definition at line 375 of file Snapshot.cpp.

setCOMvel()

void OpenMD::Snapshot::setCOMvel

(

const Vector3d &

comVel

)

Definition at line 380 of file Snapshot.cpp.

setCOMw()

void OpenMD::Snapshot::setCOMw

(

const Vector3d &

comw

)

Definition at line 385 of file Snapshot.cpp.

setConductiveHeatFlux()

void OpenMD::Snapshot::setConductiveHeatFlux

(

const Vector3d &

chf

)

Definition at line 690 of file Snapshot.cpp.

setConservedQuantity()

void OpenMD::Snapshot::setConservedQuantity

(

const RealType

cq

)

Definition at line 636 of file Snapshot.cpp.

setConvectiveHeatFlux()

void OpenMD::Snapshot::setConvectiveHeatFlux

(

const Vector3d &

chf

)

Definition at line 702 of file Snapshot.cpp.

setElectronicKineticEnergy()

void OpenMD::Snapshot::setElectronicKineticEnergy

(

const RealType

eke

)

Definition at line 612 of file Snapshot.cpp.

setElectronicTemperature()

void OpenMD::Snapshot::setElectronicTemperature

(

const RealType

eTemp

)

Definition at line 651 of file Snapshot.cpp.

setElectronicThermostat()

void OpenMD::Snapshot::setElectronicThermostat

(

const pair< RealType, RealType > &

eThermostat

)

Definition at line 734 of file Snapshot.cpp.

setExcludedPotentials()

void OpenMD::Snapshot::setExcludedPotentials

(

const potVec

exPot

)

Definition at line 540 of file Snapshot.cpp.

setGyrationalVolume()

void OpenMD::Snapshot::setGyrationalVolume

(

const RealType

gv

)

Definition at line 762 of file Snapshot.cpp.

setHmat()

void OpenMD::Snapshot::setHmat

(

const Mat3x3d &

m

)

Sets the H-Matrix.

Definition at line 220 of file Snapshot.cpp.

References OpenMD::SquareMatrix3< Real >::inverse(), and setHmat().

Referenced by setHmat().

setHullVolume()

void OpenMD::Snapshot::setHullVolume

(

const RealType

hv

)

Definition at line 771 of file Snapshot.cpp.

setID()

void OpenMD::Snapshot::setID

(

int

id

)

Sets the id of this Snapshot.

Definition at line 198 of file Snapshot.cpp.

References setID().

Referenced by setID().

setInertiaTensor()

void OpenMD::Snapshot::setInertiaTensor

(

const Mat3x3d &

inertiaTensor

)

Definition at line 755 of file Snapshot.cpp.

setInversionPotential()

void OpenMD::Snapshot::setInversionPotential

(

const RealType

ip

)

Definition at line 423 of file Snapshot.cpp.

setKineticEnergy()

void OpenMD::Snapshot::setKineticEnergy

(

const RealType

ke

)

Definition at line 619 of file Snapshot.cpp.

setLongRangePotentials()

void OpenMD::Snapshot::setLongRangePotentials

(

const potVec

lrPot

)

Definition at line 498 of file Snapshot.cpp.

setNetCharge()

void OpenMD::Snapshot::setNetCharge

(

const RealType

nChg

)

Definition at line 658 of file Snapshot.cpp.

setOrthoTolerance()

void OpenMD::Snapshot::setOrthoTolerance

(

RealType

orthoTolerance

)

Definition at line 778 of file Snapshot.cpp.

setPotentialEnergy()

void OpenMD::Snapshot::setPotentialEnergy

(

const RealType

pe

)

Definition at line 534 of file Snapshot.cpp.

setPressure()

void OpenMD::Snapshot::setPressure

(

const RealType

pressure

)

Definition at line 672 of file Snapshot.cpp.

setPressureTensor()

void OpenMD::Snapshot::setPressureTensor

(

const Mat3x3d &

pressureTensor

)

Definition at line 679 of file Snapshot.cpp.

setRawPotential()

void OpenMD::Snapshot::setRawPotential

(

const RealType

rp

)

Definition at line 572 of file Snapshot.cpp.

setReciprocalPotential()

void OpenMD::Snapshot::setReciprocalPotential

(

const RealType

rp

)

Definition at line 466 of file Snapshot.cpp.

setRestraintPotential()

void OpenMD::Snapshot::setRestraintPotential

(

const RealType

rp

)

Definition at line 564 of file Snapshot.cpp.

setRotationalKineticEnergy()

void OpenMD::Snapshot::setRotationalKineticEnergy

(

const RealType

rke

)

Definition at line 605 of file Snapshot.cpp.

setSelectionPotentials()

void OpenMD::Snapshot::setSelectionPotentials

(

const potVec

selPot

)

Definition at line 576 of file Snapshot.cpp.

setSelfPotentials()

void OpenMD::Snapshot::setSelfPotentials

(

const potVec

sp

)

Definition at line 476 of file Snapshot.cpp.

setSPFData()

void OpenMD::Snapshot::setSPFData

(

std::shared_ptr< SPFData >

data

)

Definition at line 749 of file Snapshot.cpp.

setSurfacePotential()

void OpenMD::Snapshot::setSurfacePotential

(

const RealType

sp

)

Definition at line 455 of file Snapshot.cpp.

setSystemDipole()

void OpenMD::Snapshot::setSystemDipole

(

const Vector3d &

bd

)

Definition at line 714 of file Snapshot.cpp.

setSystemQuadrupole()

void OpenMD::Snapshot::setSystemQuadrupole

(

const Mat3x3d &

bq

)

Definition at line 721 of file Snapshot.cpp.

setTemperature()

void OpenMD::Snapshot::setTemperature

(

const RealType

temp

)

Definition at line 642 of file Snapshot.cpp.

setThermostat()

void OpenMD::Snapshot::setThermostat

(

const pair< RealType, RealType > &

thermostat

)

Definition at line 726 of file Snapshot.cpp.

setTime()

void OpenMD::Snapshot::setTime

(

const RealType

time

)

Definition at line 400 of file Snapshot.cpp.

setTorsionPotential()

void OpenMD::Snapshot::setTorsionPotential

(

const RealType

tp

)

Definition at line 416 of file Snapshot.cpp.

setTotalEnergy()

void OpenMD::Snapshot::setTotalEnergy

(

const RealType

te

)

Definition at line 627 of file Snapshot.cpp.

setTranslationalKineticEnergy()

void OpenMD::Snapshot::setTranslationalKineticEnergy

(

const RealType

tke

)

Definition at line 598 of file Snapshot.cpp.

setVirialTensor()

void OpenMD::Snapshot::setVirialTensor

(

const Mat3x3d &

virialTensor

)

Definition at line 684 of file Snapshot.cpp.

setVolume()

void OpenMD::Snapshot::setVolume

(

const RealType

vol

)

Definition at line 334 of file Snapshot.cpp.

wrapVector()

void OpenMD::Snapshot::wrapVector

(

Vector3d &

v

)

Wrapping the vector according to periodic boundary condition.

Wrap a vector according to periodic boundary conditions.

Definition at line 340 of file Snapshot.cpp.

References wrapVector().

Referenced by OpenMD::Thermo::getSystemDipole(), OpenMD::Thermo::getSystemQuadrupole(), and wrapVector().

Member Data Documentation

atomData

DataStorage OpenMD::Snapshot::atomData

Definition at line 335 of file Snapshot.hpp.

cgData

DataStorage OpenMD::Snapshot::cgData

Definition at line 337 of file Snapshot.hpp.

frameData

FrameData OpenMD::Snapshot::frameData

Definition at line 338 of file Snapshot.hpp.

hasBoundingBox

bool OpenMD::Snapshot::hasBoundingBox

Definition at line 369 of file Snapshot.hpp.

hasChargeMomentum

bool OpenMD::Snapshot::hasChargeMomentum

Definition at line 358 of file Snapshot.hpp.

hasCOM

bool OpenMD::Snapshot::hasCOM

Definition at line 359 of file Snapshot.hpp.

hasCOMvel

bool OpenMD::Snapshot::hasCOMvel

Definition at line 360 of file Snapshot.hpp.

hasCOMw

bool OpenMD::Snapshot::hasCOMw

Definition at line 361 of file Snapshot.hpp.

hasConvectiveHeatFlux

bool OpenMD::Snapshot::hasConvectiveHeatFlux

Definition at line 365 of file Snapshot.hpp.

hasElectronicKineticEnergy

bool OpenMD::Snapshot::hasElectronicKineticEnergy

Definition at line 343 of file Snapshot.hpp.

hasElectronicTemperature

bool OpenMD::Snapshot::hasElectronicTemperature

Definition at line 356 of file Snapshot.hpp.

hasExcludedPotential

bool OpenMD::Snapshot::hasExcludedPotential

Definition at line 347 of file Snapshot.hpp.

hasGyrationalVolume

bool OpenMD::Snapshot::hasGyrationalVolume

Definition at line 367 of file Snapshot.hpp.

hasHullVolume

bool OpenMD::Snapshot::hasHullVolume

Definition at line 368 of file Snapshot.hpp.

hasInertiaTensor

bool OpenMD::Snapshot::hasInertiaTensor

Definition at line 366 of file Snapshot.hpp.

hasKineticEnergy

bool OpenMD::Snapshot::hasKineticEnergy

Definition at line 344 of file Snapshot.hpp.

hasLongRangePotential

bool OpenMD::Snapshot::hasLongRangePotential

Definition at line 346 of file Snapshot.hpp.

hasNetCharge

bool OpenMD::Snapshot::hasNetCharge

Definition at line 357 of file Snapshot.hpp.

hasPotentialEnergy

bool OpenMD::Snapshot::hasPotentialEnergy

Definition at line 349 of file Snapshot.hpp.

hasPressure

bool OpenMD::Snapshot::hasPressure

Definition at line 354 of file Snapshot.hpp.

hasPressureTensor

bool OpenMD::Snapshot::hasPressureTensor

Definition at line 362 of file Snapshot.hpp.

hasRotationalKineticEnergy

bool OpenMD::Snapshot::hasRotationalKineticEnergy

Definition at line 342 of file Snapshot.hpp.

hasSelfPotential

bool OpenMD::Snapshot::hasSelfPotential

Definition at line 348 of file Snapshot.hpp.

hasShortRangePotential

bool OpenMD::Snapshot::hasShortRangePotential

Definition at line 345 of file Snapshot.hpp.

hasSystemDipole

bool OpenMD::Snapshot::hasSystemDipole

Definition at line 363 of file Snapshot.hpp.

hasSystemQuadrupole

bool OpenMD::Snapshot::hasSystemQuadrupole

Definition at line 364 of file Snapshot.hpp.

hasTemperature

bool OpenMD::Snapshot::hasTemperature

Definition at line 355 of file Snapshot.hpp.

hasTotalEnergy

bool OpenMD::Snapshot::hasTotalEnergy

Definition at line 340 of file Snapshot.hpp.

hasTranslationalKineticEnergy

bool OpenMD::Snapshot::hasTranslationalKineticEnergy

Definition at line 341 of file Snapshot.hpp.

hasVolume

bool OpenMD::Snapshot::hasVolume

Definition at line 353 of file Snapshot.hpp.

hasXYarea

bool OpenMD::Snapshot::hasXYarea

Definition at line 350 of file Snapshot.hpp.

hasXZarea

bool OpenMD::Snapshot::hasXZarea

Definition at line 351 of file Snapshot.hpp.

hasYZarea

bool OpenMD::Snapshot::hasYZarea

Definition at line 352 of file Snapshot.hpp.

rigidbodyData

DataStorage OpenMD::Snapshot::rigidbodyData

Definition at line 336 of file Snapshot.hpp.

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

• brains/Snapshot.hpp
• brains/Snapshot.cpp