OpenMD 3.1
Molecular Dynamics in the Open
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Public Attributes | List of all members
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? (some indirect interactions may still apply)
 
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 103 of file NonBondedInteraction.hpp.

Member Data Documentation

◆ A1

RotMat3x3d OpenMD::InteractionData::A1 {}

rotation matrix of first atom

Definition at line 137 of file NonBondedInteraction.hpp.

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

◆ A2

RotMat3x3d OpenMD::InteractionData::A2 {}

rotation matrix of second atom

Definition at line 138 of file NonBondedInteraction.hpp.

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

◆ atid1

int OpenMD::InteractionData::atid1 = -1

atomType ident for atom 1

Definition at line 104 of file NonBondedInteraction.hpp.

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

◆ atid2

int OpenMD::InteractionData::atid2 = -1

atomType ident for atom 2

Definition at line 105 of file NonBondedInteraction.hpp.

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

◆ d

Vector3d OpenMD::InteractionData::d {}

interatomic vector (already wrapped into box)

Definition at line 106 of file NonBondedInteraction.hpp.

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

◆ D_1

Vector3d OpenMD::InteractionData::D_1 {}

dipole vector of first atom

Definition at line 139 of file NonBondedInteraction.hpp.

◆ D_2

Vector3d OpenMD::InteractionData::D_2 {}

dipole vector of first atom

Definition at line 140 of file NonBondedInteraction.hpp.

◆ dfrho1

RealType OpenMD::InteractionData::dfrho1 {}

derivative of functional for atom 1

Definition at line 149 of file NonBondedInteraction.hpp.

◆ dfrho2

RealType OpenMD::InteractionData::dfrho2 {}

derivative of functional for atom 2

Definition at line 150 of file NonBondedInteraction.hpp.

◆ doElectricField

bool OpenMD::InteractionData::doElectricField
Initial value:
{
false}

should we bother with the electric field?

Definition at line 127 of file NonBondedInteraction.hpp.

◆ doParticlePot

bool OpenMD::InteractionData::doParticlePot {false}

should we bother with the particle pot?

Definition at line 126 of file NonBondedInteraction.hpp.

◆ doSitePotential

bool OpenMD::InteractionData::doSitePotential
Initial value:
{
false}

should we bother with electrostatic site potential

Definition at line 129 of file NonBondedInteraction.hpp.

◆ dVdFQ1

RealType OpenMD::InteractionData::dVdFQ1 {}

fluctuating charge force on atom1

Definition at line 153 of file NonBondedInteraction.hpp.

◆ dVdFQ2

RealType OpenMD::InteractionData::dVdFQ2 {}

fluctuating charge force on atom2

Definition at line 154 of file NonBondedInteraction.hpp.

◆ eField1

Vector3d OpenMD::InteractionData::eField1 {}

electric field on first atom

Definition at line 155 of file NonBondedInteraction.hpp.

◆ eField2

Vector3d OpenMD::InteractionData::eField2 {}

electric field on second atom

Definition at line 156 of file NonBondedInteraction.hpp.

◆ electroMult

RealType OpenMD::InteractionData::electroMult {}

multiplier for electrostatic interactions

Definition at line 121 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 115 of file NonBondedInteraction.hpp.

◆ excludedPot

potVec OpenMD::InteractionData::excludedPot {}

potential energy excluded from the overall calculation

Definition at line 123 of file NonBondedInteraction.hpp.

◆ f1

Vector3d OpenMD::InteractionData::f1 {}

force between the two atoms

Definition at line 136 of file NonBondedInteraction.hpp.

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

◆ flucQ1

RealType OpenMD::InteractionData::flucQ1 {}

fluctuating charge on atom1

Definition at line 151 of file NonBondedInteraction.hpp.

◆ flucQ2

RealType OpenMD::InteractionData::flucQ2 {}

fluctuating charge on atom2

Definition at line 152 of file NonBondedInteraction.hpp.

◆ frho1

RealType OpenMD::InteractionData::frho1 {}

density functional at first atom

Definition at line 147 of file NonBondedInteraction.hpp.

◆ frho2

RealType OpenMD::InteractionData::frho2 {}

density functional at second atom

Definition at line 148 of file NonBondedInteraction.hpp.

◆ isSelected

bool OpenMD::InteractionData::isSelected {false}

one of the particles has been selected for selection potential

Definition at line 131 of file NonBondedInteraction.hpp.

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

◆ particlePot1

RealType OpenMD::InteractionData::particlePot1 {}

particle potential for atom1

Definition at line 134 of file NonBondedInteraction.hpp.

◆ particlePot2

RealType OpenMD::InteractionData::particlePot2 {}

particle potential for atom2

Definition at line 135 of file NonBondedInteraction.hpp.

◆ pot

potVec OpenMD::InteractionData::pot {}

total potential

Definition at line 122 of file NonBondedInteraction.hpp.

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

◆ Q_1

Mat3x3d OpenMD::InteractionData::Q_1 {}

quadrupole tensor of first atom

Definition at line 141 of file NonBondedInteraction.hpp.

◆ Q_2

Mat3x3d OpenMD::InteractionData::Q_2 {}

quadrupole tensor of first atom

Definition at line 142 of file NonBondedInteraction.hpp.

◆ r2

RealType OpenMD::InteractionData::r2 {}

square of rij

Definition at line 108 of file NonBondedInteraction.hpp.

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

◆ rcut

RealType OpenMD::InteractionData::rcut {}

cutoff radius for this interaction

Definition at line 109 of file NonBondedInteraction.hpp.

◆ rho1

RealType OpenMD::InteractionData::rho1 {}

total electron density at first atom

Definition at line 145 of file NonBondedInteraction.hpp.

◆ rho2

RealType OpenMD::InteractionData::rho2 {}

total electron density at second atom

Definition at line 146 of file NonBondedInteraction.hpp.

◆ rij

RealType OpenMD::InteractionData::rij {}

interatomic separation

Definition at line 107 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 118 of file NonBondedInteraction.hpp.

◆ selePot

potVec OpenMD::InteractionData::selePot {}

potential energies of the selected sites

Definition at line 133 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 111 of file NonBondedInteraction.hpp.

◆ shiftedPot

bool OpenMD::InteractionData::shiftedPot {false}

shift the potential up inside the cutoff?

Definition at line 110 of file NonBondedInteraction.hpp.

◆ skippedCharge1

RealType OpenMD::InteractionData::skippedCharge1 {}

charge skipped on atom1 in pairwise interaction loop with atom2

Definition at line 157 of file NonBondedInteraction.hpp.

◆ skippedCharge2

RealType OpenMD::InteractionData::skippedCharge2 {}

charge skipped on atom2 in pairwise interaction loop with atom1

Definition at line 159 of file NonBondedInteraction.hpp.

◆ sPot1

RealType OpenMD::InteractionData::sPot1 {}

site potential on first atom

Definition at line 161 of file NonBondedInteraction.hpp.

◆ sPot2

RealType OpenMD::InteractionData::sPot2 {}

site potential on second atom

Definition at line 162 of file NonBondedInteraction.hpp.

◆ sw

RealType OpenMD::InteractionData::sw {}

switching function value at rij

Definition at line 113 of file NonBondedInteraction.hpp.

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

◆ t1

Vector3d OpenMD::InteractionData::t1 {}

torque on first atom

Definition at line 143 of file NonBondedInteraction.hpp.

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

◆ t2

Vector3d OpenMD::InteractionData::t2 {}

torque on second atom

Definition at line 144 of file NonBondedInteraction.hpp.

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

◆ topoDist

int OpenMD::InteractionData::topoDist {}

topological distance between atoms

Definition at line 114 of file NonBondedInteraction.hpp.

◆ vdwMult

RealType OpenMD::InteractionData::vdwMult {}

multiplier for van der Waals interactions

Definition at line 120 of file NonBondedInteraction.hpp.

◆ vpair

RealType OpenMD::InteractionData::vpair {}

pair potential

Definition at line 125 of file NonBondedInteraction.hpp.

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

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