OpenMD::InteractionData Struct Reference

The InteractionData struct. More...

#include <NonBondedInteraction.hpp>

Public Attributes
int	atid1 = -1
	atomType ident for atom 1
int	atid2 = -1
	atomType ident for atom 2
Vector3d	d {}
	interatomic vector (already wrapped into box)
RealType	rij {}
	interatomic separation
RealType	r2 {}
	square of rij
RealType	rcut {}
	cutoff radius for this interaction
bool	shiftedPot {false}
	shift the potential up inside the cutoff?
bool	shiftedForce
	shifted forces smoothly inside the cutoff?
RealType	sw {}
	switching function value at rij
int	topoDist {}
	topological distance between atoms
bool	excluded
	is this excluded from direct pairwise interactions?
bool	sameRegion
	are these atoms specified to be in the same region?
RealType	vdwMult {}
	multiplier for van der Waals interactions
RealType	electroMult {}
	multiplier for electrostatic interactions
potVec	pot {}
	total potential
potVec	excludedPot {}
	potential energy excluded from the overall calculation
RealType	vpair {}
	pair potential
bool	doParticlePot {false}
	should we bother with the particle pot?
bool	doElectricField
	should we bother with the electric field?
bool	doSitePotential
	should we bother with electrostatic site potential
bool	isSelected {false}
	one of the particles has been selected for selection potential
potVec	selePot {}
	potential energies of the selected sites
RealType	particlePot1 {}
	particle potential for atom1
RealType	particlePot2 {}
	particle potential for atom2
Vector3d	f1 {}
	force between the two atoms
RotMat3x3d	A1 {}
	rotation matrix of first atom
RotMat3x3d	A2 {}
	rotation matrix of second atom
Vector3d	D_1 {}
	dipole vector of first atom
Vector3d	D_2 {}
	dipole vector of first atom
Mat3x3d	Q_1 {}
	quadrupole tensor of first atom
Mat3x3d	Q_2 {}
	quadrupole tensor of first atom
Vector3d	t1 {}
	torque on first atom
Vector3d	t2 {}
	torque on second atom
RealType	rho1 {}
	total electron density at first atom
RealType	rho2 {}
	total electron density at second atom
RealType	frho1 {}
	density functional at first atom
RealType	frho2 {}
	density functional at second atom
RealType	dfrho1 {}
	derivative of functional for atom 1
RealType	dfrho2 {}
	derivative of functional for atom 2
RealType	flucQ1 {}
	fluctuating charge on atom1
RealType	flucQ2 {}
	fluctuating charge on atom2
RealType	dVdFQ1 {}
	fluctuating charge force on atom1
RealType	dVdFQ2 {}
	fluctuating charge force on atom2
Vector3d	eField1 {}
	electric field on first atom
Vector3d	eField2 {}
	electric field on second atom
RealType	skippedCharge1 {}
	charge skipped on atom1 in pairwise interaction loop with atom2
RealType	skippedCharge2 {}
	charge skipped on atom2 in pairwise interaction loop with atom1
RealType	sPot1 {}
	site potential on first atom
RealType	sPot2 {}
	site potential on second atom

Detailed Description

The InteractionData struct.

This is used to pass data and references to data to specific non-bonded interactions for force calculations. Not all of the struct members are utilized by any given interaction.

Definition at line 106 of file NonBondedInteraction.hpp.

Member Data Documentation

A1

RotMat3x3d OpenMD::InteractionData::A1 {}

rotation matrix of first atom

Definition at line 140 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Sticky::calcForce().

A2

RotMat3x3d OpenMD::InteractionData::A2 {}

rotation matrix of second atom

Definition at line 141 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Sticky::calcForce().

atid1

int OpenMD::InteractionData::atid1 = -1

atomType ident for atom 1

Definition at line 107 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Sticky::calcForce().

atid2

int OpenMD::InteractionData::atid2 = -1

atomType ident for atom 2

Definition at line 108 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Sticky::calcForce().

d

Vector3d OpenMD::InteractionData::d {}

interatomic vector (already wrapped into box)

Definition at line 109 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Sticky::calcForce().

D_1

Vector3d OpenMD::InteractionData::D_1 {}

dipole vector of first atom

Definition at line 142 of file NonBondedInteraction.hpp.

D_2

Vector3d OpenMD::InteractionData::D_2 {}

dipole vector of first atom

Definition at line 143 of file NonBondedInteraction.hpp.

dfrho1

RealType OpenMD::InteractionData::dfrho1 {}

derivative of functional for atom 1

Definition at line 152 of file NonBondedInteraction.hpp.

dfrho2

RealType OpenMD::InteractionData::dfrho2 {}

derivative of functional for atom 2

Definition at line 153 of file NonBondedInteraction.hpp.

doElectricField

bool OpenMD::InteractionData::doElectricField

Initial value:

{
        false}

should we bother with the electric field?

Definition at line 130 of file NonBondedInteraction.hpp.

doParticlePot

bool OpenMD::InteractionData::doParticlePot {false}

should we bother with the particle pot?

Definition at line 129 of file NonBondedInteraction.hpp.

doSitePotential

bool OpenMD::InteractionData::doSitePotential

Initial value:

{
        false}

should we bother with electrostatic site potential

Definition at line 132 of file NonBondedInteraction.hpp.

dVdFQ1

RealType OpenMD::InteractionData::dVdFQ1 {}

fluctuating charge force on atom1

Definition at line 156 of file NonBondedInteraction.hpp.

dVdFQ2

RealType OpenMD::InteractionData::dVdFQ2 {}

fluctuating charge force on atom2

Definition at line 157 of file NonBondedInteraction.hpp.

eField1

Vector3d OpenMD::InteractionData::eField1 {}

electric field on first atom

Definition at line 158 of file NonBondedInteraction.hpp.

eField2

Vector3d OpenMD::InteractionData::eField2 {}

electric field on second atom

Definition at line 159 of file NonBondedInteraction.hpp.

electroMult

RealType OpenMD::InteractionData::electroMult {}

multiplier for electrostatic interactions

Definition at line 124 of file NonBondedInteraction.hpp.

excluded

bool OpenMD::InteractionData::excluded

Initial value:

{
        false}

is this excluded from direct pairwise interactions?

(some indirect interactions may still apply)

Definition at line 118 of file NonBondedInteraction.hpp.

excludedPot

potVec OpenMD::InteractionData::excludedPot {}

potential energy excluded from the overall calculation

Definition at line 126 of file NonBondedInteraction.hpp.

f1

Vector3d OpenMD::InteractionData::f1 {}

force between the two atoms

Definition at line 139 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Sticky::calcForce().

flucQ1

RealType OpenMD::InteractionData::flucQ1 {}

fluctuating charge on atom1

Definition at line 154 of file NonBondedInteraction.hpp.

flucQ2

RealType OpenMD::InteractionData::flucQ2 {}

fluctuating charge on atom2

Definition at line 155 of file NonBondedInteraction.hpp.

frho1

RealType OpenMD::InteractionData::frho1 {}

density functional at first atom

Definition at line 150 of file NonBondedInteraction.hpp.

frho2

RealType OpenMD::InteractionData::frho2 {}

density functional at second atom

Definition at line 151 of file NonBondedInteraction.hpp.

isSelected

bool OpenMD::InteractionData::isSelected {false}

one of the particles has been selected for selection potential

Definition at line 134 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Sticky::calcForce().

particlePot1

RealType OpenMD::InteractionData::particlePot1 {}

particle potential for atom1

Definition at line 137 of file NonBondedInteraction.hpp.

particlePot2

RealType OpenMD::InteractionData::particlePot2 {}

particle potential for atom2

Definition at line 138 of file NonBondedInteraction.hpp.

pot

potVec OpenMD::InteractionData::pot {}

total potential

Definition at line 125 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Sticky::calcForce().

Q_1

Mat3x3d OpenMD::InteractionData::Q_1 {}

quadrupole tensor of first atom

Definition at line 144 of file NonBondedInteraction.hpp.

Q_2

Mat3x3d OpenMD::InteractionData::Q_2 {}

quadrupole tensor of first atom

Definition at line 145 of file NonBondedInteraction.hpp.

r2

RealType OpenMD::InteractionData::r2 {}

square of rij

Definition at line 111 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Sticky::calcForce().

rcut

RealType OpenMD::InteractionData::rcut {}

cutoff radius for this interaction

Definition at line 112 of file NonBondedInteraction.hpp.

rho1

RealType OpenMD::InteractionData::rho1 {}

total electron density at first atom

Definition at line 148 of file NonBondedInteraction.hpp.

rho2

RealType OpenMD::InteractionData::rho2 {}

total electron density at second atom

Definition at line 149 of file NonBondedInteraction.hpp.

rij

RealType OpenMD::InteractionData::rij {}

interatomic separation

Definition at line 110 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Sticky::calcForce().

sameRegion

bool OpenMD::InteractionData::sameRegion

Initial value:

{
        false}

are these atoms specified to be in the same region?

Definition at line 121 of file NonBondedInteraction.hpp.

selePot

potVec OpenMD::InteractionData::selePot {}

potential energies of the selected sites

Definition at line 136 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Sticky::calcForce().

shiftedForce

bool OpenMD::InteractionData::shiftedForce

Initial value:

{
        false}

shifted forces smoothly inside the cutoff?

Definition at line 114 of file NonBondedInteraction.hpp.

shiftedPot

bool OpenMD::InteractionData::shiftedPot {false}

shift the potential up inside the cutoff?

Definition at line 113 of file NonBondedInteraction.hpp.

skippedCharge1

RealType OpenMD::InteractionData::skippedCharge1 {}

charge skipped on atom1 in pairwise interaction loop with atom2

Definition at line 160 of file NonBondedInteraction.hpp.

skippedCharge2

RealType OpenMD::InteractionData::skippedCharge2 {}

charge skipped on atom2 in pairwise interaction loop with atom1

Definition at line 162 of file NonBondedInteraction.hpp.

sPot1

RealType OpenMD::InteractionData::sPot1 {}

site potential on first atom

Definition at line 164 of file NonBondedInteraction.hpp.

sPot2

RealType OpenMD::InteractionData::sPot2 {}

site potential on second atom

Definition at line 165 of file NonBondedInteraction.hpp.

sw

RealType OpenMD::InteractionData::sw {}

switching function value at rij

Definition at line 116 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Sticky::calcForce().

t1

Vector3d OpenMD::InteractionData::t1 {}

torque on first atom

Definition at line 146 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Sticky::calcForce().

t2

Vector3d OpenMD::InteractionData::t2 {}

torque on second atom

Definition at line 147 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Sticky::calcForce().

topoDist

int OpenMD::InteractionData::topoDist {}

topological distance between atoms

Definition at line 117 of file NonBondedInteraction.hpp.

vdwMult

RealType OpenMD::InteractionData::vdwMult {}

multiplier for van der Waals interactions

Definition at line 123 of file NonBondedInteraction.hpp.

vpair

RealType OpenMD::InteractionData::vpair {}

pair potential

Definition at line 128 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Sticky::calcForce().

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

• nonbonded/NonBondedInteraction.hpp