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

#include <NonBondedInteraction.hpp>

Public Attributes

int atid
 
Vector3ddipole
 
Mat3x3dquadrupole
 
RealType * skippedCharge
 
potVecselfPot
 
potVecexcludedPot
 
bool doParticlePot
 
RealType * particlePot
 
Vector3dt
 
RealType * rho
 
RealType * frho
 
RealType * dfrhodrho
 
RealType * flucQ
 
RealType * flucQfrc
 
bool isSelected
 
potVecselePot
 

Detailed Description

The SelfData struct.

This is used to pass pointers to data for the self-interaction or derived information on a single atom after a pass through all other interactions. This is used by electrostatic methods that have long-range corrections involving interactions with a medium or a boundary and also by specific metal interactions for electron density functional calculations. Not all of the struct members are utilized by any given self interaction.

Definition at line 160 of file NonBondedInteraction.hpp.

Member Data Documentation

◆ atid

◆ dfrhodrho

RealType* OpenMD::SelfData::dfrhodrho

derivative of density functional for atom

Definition at line 174 of file NonBondedInteraction.hpp.

Referenced by OpenMD::SC::calcFunctional(), OpenMD::EAM::calcFunctional(), and OpenMD::ForceDecomposition::fillSelfData().

◆ dipole

Vector3d* OpenMD::SelfData::dipole

pointer to dipole vector of the atom

Definition at line 164 of file NonBondedInteraction.hpp.

Referenced by OpenMD::ForceDecomposition::fillSelfData().

◆ doParticlePot

bool OpenMD::SelfData::doParticlePot

should we bother with the particle pot?

Definition at line 169 of file NonBondedInteraction.hpp.

Referenced by OpenMD::SC::calcFunctional(), OpenMD::EAM::calcFunctional(), and OpenMD::ForceManager::longRangeInteractions().

◆ excludedPot

potVec* OpenMD::SelfData::excludedPot

potential energy excluded from the overall calculation

Definition at line 168 of file NonBondedInteraction.hpp.

Referenced by OpenMD::ForceDecomposition::fillSelfData(), and OpenMD::ForceManager::longRangeInteractions().

◆ flucQ

RealType* OpenMD::SelfData::flucQ

current value of atom's fluctuating charge

Definition at line 175 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Electrostatic::calcSelfCorrection(), and OpenMD::ForceDecomposition::fillSelfData().

◆ flucQfrc

RealType* OpenMD::SelfData::flucQfrc

fluctuating charge derivative

Definition at line 176 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Electrostatic::calcSelfCorrection(), and OpenMD::ForceDecomposition::fillSelfData().

◆ frho

RealType* OpenMD::SelfData::frho

value of density functional for atom

Definition at line 173 of file NonBondedInteraction.hpp.

Referenced by OpenMD::SC::calcFunctional(), OpenMD::EAM::calcFunctional(), and OpenMD::ForceDecomposition::fillSelfData().

◆ isSelected

bool OpenMD::SelfData::isSelected

◆ particlePot

RealType* OpenMD::SelfData::particlePot

contribution to potential from this particle

Definition at line 170 of file NonBondedInteraction.hpp.

Referenced by OpenMD::SC::calcFunctional(), OpenMD::EAM::calcFunctional(), and OpenMD::ForceDecomposition::fillSelfData().

◆ quadrupole

Mat3x3d* OpenMD::SelfData::quadrupole

pointer to quadrupole tensor of the atom

Definition at line 165 of file NonBondedInteraction.hpp.

Referenced by OpenMD::ForceDecomposition::fillSelfData().

◆ rho

RealType* OpenMD::SelfData::rho

◆ selePot

◆ selfPot

◆ skippedCharge

RealType* OpenMD::SelfData::skippedCharge

charge skipped in pairwise interaction loop

Definition at line 166 of file NonBondedInteraction.hpp.

Referenced by OpenMD::Electrostatic::calcSelfCorrection(), and OpenMD::ForceDecomposition::fillSelfData().

◆ t

Vector3d* OpenMD::SelfData::t

pointer to resultant torque on atom

Definition at line 171 of file NonBondedInteraction.hpp.

Referenced by OpenMD::ForceDecomposition::fillSelfData().


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