FrameData is a structure for holding system-wide dynamic data about the simulation. More...

#include <Snapshot.hpp>

Public Attributes
int	id
	identification number of the snapshot

RealType	currentTime
	current time

Mat3x3d	hmat
	axes of the periodic box in matrix form

Mat3x3d	invHmat
	the inverse of the Hmat matrix

Mat3x3d	bBox
	axes of a bounding box in matrix form

Mat3x3d	invBbox
	the inverse of the bounding box

bool	usePBC
	are we using a periodic box?

bool	orthoRhombic
	is this an orthorhombic periodic box?

RealType	totalEnergy
	total energy of this frame

RealType	translationalKinetic
	translational kinetic energy of this frame

RealType	rotationalKinetic
	rotational kinetic energy of this frame

RealType	electronicKinetic
	electronic kinetic energy of this frame

RealType	kineticEnergy
	kinetic energy of this frame

RealType	potentialEnergy
	potential energy of this frame

RealType	shortRangePotential
	short-range contributions to the potential

RealType	longRangePotential
	long-range contributions to the potential

RealType	reciprocalPotential
	reciprocal-space contributions to the potential

RealType	surfacePotential
	surface-term contributions to the potential

RealType	bondPotential
	bonded contribution to the potential

RealType	bendPotential
	angle-bending contribution to the potential

RealType	torsionPotential
	dihedral (torsion angle) contribution to the potential

RealType	inversionPotential
	inversion (planarity) contribution to the potential

potVec	lrPotentials
	breakdown of long-range potentials by family

RealType	selfPotential
	potential energy of self interactions

potVec	selfPotentials
	breakdown of self interactions by family

RealType	excludedPotential
	potential energy excluded from atomic forces

potVec	excludedPotentials
	breakdown of excluded potentials by family

RealType	restraintPotential
	potential energy of restraints

RealType	rawPotential
	unrestrained potential energy (when restraints are applied)

potVec	selectionPotentials
	potential of selected stuntDoubles

RealType	xyArea
	XY area of this frame.

RealType	xzArea
	XZ area of this frame.

RealType	yzArea
	YZ area of this frame.

RealType	volume
	total volume of this frame

RealType	pressure
	pressure of this frame

RealType	temperature
	temperature of this frame

pair< RealType, RealType >	thermostat
	thermostat variables

RealType	electronicTemperature
	temperature of the electronic degrees of freedom

RealType	netCharge
	total net charge in the system

RealType	chargeMomentum
	total charge momentum in the system

pair< RealType, RealType >	electronicThermostat
	thermostat variables for electronic degrees of freedom

Mat3x3d	barostat
	barostat matrix

Vector3d	COM
	location of system center of mass

Vector3d	COMvel
	system center of mass velocity

Vector3d	COMw
	system center of mass angular velocity

Mat3x3d	inertiaTensor
	inertia tensor for entire system

RealType	gyrationalVolume
	gyrational volume for entire system

RealType	hullVolume
	hull volume for entire system

Mat3x3d	virialTensor
	virial tensor

Mat3x3d	pressureTensor
	pressure tensor

Vector3d	systemDipole
	total system dipole moment

Mat3x3d	systemQuadrupole
	total system quadrupole moment

Vector3d	conductiveHeatFlux
	heat flux vector (conductive only)

Vector3d	convectiveHeatFlux
	heat flux vector (convective only)

RealType	conservedQuantity
	anything conserved by the integrator

std::shared_ptr< SPFData >	spfData
	parameters for restarting an SPF simulation

Detailed Description

FrameData is a structure for holding system-wide dynamic data about the simulation.

Definition at line 67 of file Snapshot.hpp.

Member Data Documentation

◆ barostat

Mat3x3d OpenMD::FrameData::barostat

barostat matrix

Definition at line 122 of file Snapshot.hpp.

◆ bBox

Mat3x3d OpenMD::FrameData::bBox

axes of a bounding box in matrix form

Definition at line 72 of file Snapshot.hpp.

◆ bendPotential

RealType OpenMD::FrameData::bendPotential

angle-bending contribution to the potential

Definition at line 92 of file Snapshot.hpp.

◆ bondPotential

RealType OpenMD::FrameData::bondPotential

bonded contribution to the potential

Definition at line 91 of file Snapshot.hpp.

◆ chargeMomentum

RealType OpenMD::FrameData::chargeMomentum

total charge momentum in the system

Definition at line 118 of file Snapshot.hpp.

◆ COM

Vector3d OpenMD::FrameData::COM

location of system center of mass

Definition at line 123 of file Snapshot.hpp.

◆ COMvel

Vector3d OpenMD::FrameData::COMvel

system center of mass velocity

Definition at line 124 of file Snapshot.hpp.

◆ COMw

Vector3d OpenMD::FrameData::COMw

system center of mass angular velocity

Definition at line 125 of file Snapshot.hpp.

◆ conductiveHeatFlux

Vector3d OpenMD::FrameData::conductiveHeatFlux

heat flux vector (conductive only)

Definition at line 133 of file Snapshot.hpp.

◆ conservedQuantity

RealType OpenMD::FrameData::conservedQuantity

anything conserved by the integrator

Definition at line 135 of file Snapshot.hpp.

◆ convectiveHeatFlux

Vector3d OpenMD::FrameData::convectiveHeatFlux

heat flux vector (convective only)

Definition at line 134 of file Snapshot.hpp.

◆ currentTime

RealType OpenMD::FrameData::currentTime

current time

Definition at line 69 of file Snapshot.hpp.

◆ electronicKinetic

RealType OpenMD::FrameData::electronicKinetic

electronic kinetic energy of this frame

Definition at line 80 of file Snapshot.hpp.

◆ electronicTemperature

RealType OpenMD::FrameData::electronicTemperature

temperature of the electronic degrees of freedom

Definition at line 115 of file Snapshot.hpp.

◆ electronicThermostat

pair<RealType, RealType> OpenMD::FrameData::electronicThermostat

thermostat variables for electronic degrees of freedom

Definition at line 120 of file Snapshot.hpp.

◆ excludedPotential

RealType OpenMD::FrameData::excludedPotential

potential energy excluded from atomic forces

Definition at line 101 of file Snapshot.hpp.

◆ excludedPotentials

potVec OpenMD::FrameData::excludedPotentials

breakdown of excluded potentials by family

Definition at line 103 of file Snapshot.hpp.

◆ gyrationalVolume

RealType OpenMD::FrameData::gyrationalVolume

gyrational volume for entire system

Definition at line 127 of file Snapshot.hpp.

◆ hmat

Mat3x3d OpenMD::FrameData::hmat

axes of the periodic box in matrix form

Definition at line 70 of file Snapshot.hpp.

◆ hullVolume

RealType OpenMD::FrameData::hullVolume

hull volume for entire system

Definition at line 128 of file Snapshot.hpp.

◆ id

int OpenMD::FrameData::id

identification number of the snapshot

Definition at line 68 of file Snapshot.hpp.

◆ inertiaTensor

Mat3x3d OpenMD::FrameData::inertiaTensor

inertia tensor for entire system

Definition at line 126 of file Snapshot.hpp.

◆ invBbox

Mat3x3d OpenMD::FrameData::invBbox

the inverse of the bounding box

Definition at line 73 of file Snapshot.hpp.

◆ inversionPotential

RealType OpenMD::FrameData::inversionPotential

inversion (planarity) contribution to the potential

Definition at line 95 of file Snapshot.hpp.

◆ invHmat

Mat3x3d OpenMD::FrameData::invHmat

the inverse of the Hmat matrix

Definition at line 71 of file Snapshot.hpp.

◆ kineticEnergy

RealType OpenMD::FrameData::kineticEnergy

kinetic energy of this frame

Definition at line 81 of file Snapshot.hpp.

◆ longRangePotential

RealType OpenMD::FrameData::longRangePotential

long-range contributions to the potential

Definition at line 86 of file Snapshot.hpp.

◆ lrPotentials

potVec OpenMD::FrameData::lrPotentials

breakdown of long-range potentials by family

Definition at line 97 of file Snapshot.hpp.

◆ netCharge

RealType OpenMD::FrameData::netCharge

total net charge in the system

Definition at line 117 of file Snapshot.hpp.

◆ orthoRhombic

bool OpenMD::FrameData::orthoRhombic

is this an orthorhombic periodic box?

Definition at line 75 of file Snapshot.hpp.

◆ potentialEnergy

RealType OpenMD::FrameData::potentialEnergy

potential energy of this frame

Definition at line 82 of file Snapshot.hpp.

◆ pressure

RealType OpenMD::FrameData::pressure

pressure of this frame

Definition at line 112 of file Snapshot.hpp.

◆ pressureTensor

Mat3x3d OpenMD::FrameData::pressureTensor

pressure tensor

Definition at line 130 of file Snapshot.hpp.

◆ rawPotential

RealType OpenMD::FrameData::rawPotential

unrestrained potential energy (when restraints are applied)

Definition at line 105 of file Snapshot.hpp.

◆ reciprocalPotential

RealType OpenMD::FrameData::reciprocalPotential

reciprocal-space contributions to the potential

Definition at line 87 of file Snapshot.hpp.

◆ restraintPotential

RealType OpenMD::FrameData::restraintPotential

potential energy of restraints

Definition at line 104 of file Snapshot.hpp.

◆ rotationalKinetic

RealType OpenMD::FrameData::rotationalKinetic

rotational kinetic energy of this frame

Definition at line 79 of file Snapshot.hpp.

◆ selectionPotentials

potVec OpenMD::FrameData::selectionPotentials

potential of selected stuntDoubles

Definition at line 107 of file Snapshot.hpp.

◆ selfPotential

RealType OpenMD::FrameData::selfPotential

potential energy of self interactions

Definition at line 98 of file Snapshot.hpp.

◆ selfPotentials

potVec OpenMD::FrameData::selfPotentials

breakdown of self interactions by family

Definition at line 99 of file Snapshot.hpp.

◆ shortRangePotential

RealType OpenMD::FrameData::shortRangePotential

short-range contributions to the potential

Definition at line 84 of file Snapshot.hpp.

◆ spfData

std::shared_ptr<SPFData> OpenMD::FrameData::spfData

Initial value:

{

nullptr}

parameters for restarting an SPF simulation

Definition at line 136 of file Snapshot.hpp.

◆ surfacePotential

RealType OpenMD::FrameData::surfacePotential

surface-term contributions to the potential

Definition at line 90 of file Snapshot.hpp.

◆ systemDipole

Vector3d OpenMD::FrameData::systemDipole

total system dipole moment

Definition at line 131 of file Snapshot.hpp.

◆ systemQuadrupole

Mat3x3d OpenMD::FrameData::systemQuadrupole

total system quadrupole moment

Definition at line 132 of file Snapshot.hpp.

◆ temperature

RealType OpenMD::FrameData::temperature

temperature of this frame

Definition at line 113 of file Snapshot.hpp.

◆ thermostat

pair<RealType, RealType> OpenMD::FrameData::thermostat

thermostat variables

Definition at line 114 of file Snapshot.hpp.

◆ torsionPotential

RealType OpenMD::FrameData::torsionPotential

dihedral (torsion angle) contribution to the potential

Definition at line 93 of file Snapshot.hpp.

◆ totalEnergy

RealType OpenMD::FrameData::totalEnergy

total energy of this frame

Definition at line 76 of file Snapshot.hpp.

◆ translationalKinetic

RealType OpenMD::FrameData::translationalKinetic

translational kinetic energy of this frame

Definition at line 78 of file Snapshot.hpp.

◆ usePBC

bool OpenMD::FrameData::usePBC

are we using a periodic box?

Definition at line 74 of file Snapshot.hpp.

◆ virialTensor

Mat3x3d OpenMD::FrameData::virialTensor

virial tensor

Definition at line 129 of file Snapshot.hpp.

◆ volume

RealType OpenMD::FrameData::volume

total volume of this frame

Definition at line 111 of file Snapshot.hpp.

◆ xyArea

RealType OpenMD::FrameData::xyArea

XY area of this frame.

Definition at line 108 of file Snapshot.hpp.

◆ xzArea

RealType OpenMD::FrameData::xzArea

XZ area of this frame.

Definition at line 109 of file Snapshot.hpp.

◆ yzArea

RealType OpenMD::FrameData::yzArea

YZ area of this frame.

Definition at line 110 of file Snapshot.hpp.

The documentation for this struct was generated from the following file:

brains/Snapshot.hpp

Public Attributes