OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::InteractionData Struct Reference

#include <NonBondedInteraction.hpp>

Public Attributes

int atid1
 
int atid2
 
Vector3dd
 
RealType * rij
 
RealType * r2
 
RealType * rcut
 
bool shiftedPot
 
bool shiftedForce
 
RealType * sw
 
int * topoDist
 
bool excluded
 
bool sameRegion
 
RealType * vdwMult
 
RealType * electroMult
 
potVecpot
 
potVecexcludedPot
 
RealType * vpair
 
bool doParticlePot
 
bool doElectricField
 
bool doSitePotential
 
bool isSelected
 
potVecselePot
 
RealType * particlePot1
 
RealType * particlePot2
 
Vector3df1
 
RotMat3x3dA1
 
RotMat3x3dA2
 
Vector3ddipole1
 
Vector3ddipole2
 
Mat3x3dquadrupole1
 
Mat3x3dquadrupole2
 
Vector3dt1
 
Vector3dt2
 
RealType * rho1
 
RealType * rho2
 
RealType * frho1
 
RealType * frho2
 
RealType * dfrho1
 
RealType * dfrho2
 
RealType * flucQ1
 
RealType * flucQ2
 
RealType * dVdFQ1
 
RealType * dVdFQ2
 
Vector3deField1
 
Vector3deField2
 
RealType * skippedCharge1
 
RealType * skippedCharge2
 
RealType * sPot1
 
RealType * sPot2
 

Detailed Description

The InteractionData struct.

This is used to pass pointers 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 95 of file NonBondedInteraction.hpp.

Member Data Documentation

◆ A1

RotMat3x3d* OpenMD::InteractionData::A1

◆ A2

RotMat3x3d* OpenMD::InteractionData::A2

◆ atid1

◆ atid2

◆ d

◆ dfrho1

RealType* OpenMD::InteractionData::dfrho1

derivative of functional for atom 1

Definition at line 134 of file NonBondedInteraction.hpp.

Referenced by OpenMD::SC::calcForce(), OpenMD::EAM::calcForce(), and OpenMD::ForceMatrixDecomposition::fillInteractionData().

◆ dfrho2

RealType* OpenMD::InteractionData::dfrho2

derivative of functional for atom 2

Definition at line 135 of file NonBondedInteraction.hpp.

Referenced by OpenMD::SC::calcForce(), OpenMD::EAM::calcForce(), and OpenMD::ForceMatrixDecomposition::fillInteractionData().

◆ dipole1

Vector3d* OpenMD::InteractionData::dipole1

pointer to dipole vector of first atom

Definition at line 124 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Electrostatic::calcForce(), and OpenMD::ForceMatrixDecomposition::fillInteractionData().

◆ dipole2

Vector3d* OpenMD::InteractionData::dipole2

pointer to dipole vector of first atom

Definition at line 125 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Electrostatic::calcForce(), and OpenMD::ForceMatrixDecomposition::fillInteractionData().

◆ doElectricField

bool OpenMD::InteractionData::doElectricField

should we bother with the electric field?

Definition at line 115 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Electrostatic::calcForce(), OpenMD::EAM::calcForce(), and OpenMD::ForceManager::longRangeInteractions().

◆ doParticlePot

bool OpenMD::InteractionData::doParticlePot

◆ doSitePotential

bool OpenMD::InteractionData::doSitePotential

should we bother with electrostatic site potential

Definition at line 116 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Electrostatic::calcForce(), and OpenMD::ForceManager::longRangeInteractions().

◆ dVdFQ1

RealType* OpenMD::InteractionData::dVdFQ1

◆ dVdFQ2

RealType* OpenMD::InteractionData::dVdFQ2

◆ eField1

Vector3d* OpenMD::InteractionData::eField1

◆ eField2

Vector3d* OpenMD::InteractionData::eField2

◆ electroMult

RealType* OpenMD::InteractionData::electroMult

multiplier for electrostatic interactions

Definition at line 110 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Electrostatic::calcForce(), and OpenMD::ForceManager::longRangeInteractions().

◆ excluded

bool OpenMD::InteractionData::excluded

is this excluded from direct pairwise interactions? (some indirect interactions may still apply)

Definition at line 107 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Electrostatic::calcForce(), OpenMD::InteractionManager::doPair(), OpenMD::InteractionManager::doPrePair(), and OpenMD::ForceMatrixDecomposition::fillInteractionData().

◆ excludedPot

potVec* OpenMD::InteractionData::excludedPot

potential energy excluded from the overall calculation

Definition at line 112 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Electrostatic::calcForce(), OpenMD::ForceManager::longRangeInteractions(), and OpenMD::ForceMatrixDecomposition::unpackInteractionData().

◆ f1

◆ flucQ1

RealType* OpenMD::InteractionData::flucQ1

◆ flucQ2

RealType* OpenMD::InteractionData::flucQ2

◆ frho1

RealType* OpenMD::InteractionData::frho1

density functional at first atom

Definition at line 132 of file NonBondedInteraction.hpp.

Referenced by OpenMD::SC::calcForce(), OpenMD::EAM::calcForce(), and OpenMD::ForceMatrixDecomposition::fillInteractionData().

◆ frho2

RealType* OpenMD::InteractionData::frho2

density functional at second atom

Definition at line 133 of file NonBondedInteraction.hpp.

Referenced by OpenMD::SC::calcForce(), OpenMD::EAM::calcForce(), and OpenMD::ForceMatrixDecomposition::fillInteractionData().

◆ isSelected

◆ particlePot1

RealType* OpenMD::InteractionData::particlePot1

pointer to particle potential for atom1

Definition at line 119 of file NonBondedInteraction.hpp.

Referenced by OpenMD::SC::calcForce(), OpenMD::EAM::calcForce(), and OpenMD::ForceMatrixDecomposition::fillInteractionData().

◆ particlePot2

RealType* OpenMD::InteractionData::particlePot2

pointer to particle potential for atom2

Definition at line 120 of file NonBondedInteraction.hpp.

Referenced by OpenMD::SC::calcForce(), OpenMD::EAM::calcForce(), and OpenMD::ForceMatrixDecomposition::fillInteractionData().

◆ pot

◆ quadrupole1

Mat3x3d* OpenMD::InteractionData::quadrupole1

pointer to quadrupole tensor of first atom

Definition at line 126 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Electrostatic::calcForce(), and OpenMD::ForceMatrixDecomposition::fillInteractionData().

◆ quadrupole2

Mat3x3d* OpenMD::InteractionData::quadrupole2

pointer to quadrupole tensor of first atom

Definition at line 127 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Electrostatic::calcForce(), and OpenMD::ForceMatrixDecomposition::fillInteractionData().

◆ r2

RealType* OpenMD::InteractionData::r2

◆ rcut

◆ rho1

RealType* OpenMD::InteractionData::rho1

◆ rho2

RealType* OpenMD::InteractionData::rho2

◆ rij

◆ sameRegion

bool OpenMD::InteractionData::sameRegion

are these atoms specified to be in the same region?

Definition at line 108 of file NonBondedInteraction.hpp.

Referenced by OpenMD::ForceMatrixDecomposition::fillInteractionData().

◆ selePot

◆ shiftedForce

◆ shiftedPot

◆ skippedCharge1

RealType* OpenMD::InteractionData::skippedCharge1

charge skipped on atom1 in pairwise interaction loop with atom2

Definition at line 142 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Electrostatic::calcForce(), and OpenMD::ForceMatrixDecomposition::fillInteractionData().

◆ skippedCharge2

RealType* OpenMD::InteractionData::skippedCharge2

charge skipped on atom2 in pairwise interaction loop with atom1

Definition at line 143 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Electrostatic::calcForce(), and OpenMD::ForceMatrixDecomposition::fillInteractionData().

◆ sPot1

RealType* OpenMD::InteractionData::sPot1

◆ sPot2

RealType* OpenMD::InteractionData::sPot2

◆ sw

◆ t1

◆ t2

◆ topoDist

int* OpenMD::InteractionData::topoDist

topological distance between atoms

Definition at line 106 of file NonBondedInteraction.hpp.

◆ vdwMult

◆ vpair


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