The SelfData struct. More...

#include <NonBondedInteraction.hpp>

Public Attributes
int	atid {}
	atomType ident for the atom

RealType	skippedCharge {}
	charge skipped in pairwise interaction loop

potVec	selfPot {}
	total potential (including embedding energy)

bool	doParticlePot {false}
	should we bother with the particle pot?

RealType	particlePot {}
	contribution to potential from this particle

RealType	rho {}
	electron density

RealType	frho {}
	value of density functional for atom

RealType	dfrhodrho {}
	derivative of density functional for atom

RealType	flucQ {}
	current value of atom's fluctuating charge

RealType	flucQfrc {}
	fluctuating charge derivative

bool	isSelected
	this site has been selected for selection potential

potVec	selePot {}
	potential energy of the selected site

Detailed Description

The SelfData struct.

This is used to pass 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 176 of file NonBondedInteraction.hpp.

Member Data Documentation

◆ atid

int OpenMD::SelfData::atid {}

atomType ident for the atom

Definition at line 177 of file NonBondedInteraction.hpp.

◆ dfrhodrho

RealType OpenMD::SelfData::dfrhodrho {}

derivative of density functional for atom

Definition at line 186 of file NonBondedInteraction.hpp.

◆ doParticlePot

bool OpenMD::SelfData::doParticlePot {false}

should we bother with the particle pot?

Definition at line 181 of file NonBondedInteraction.hpp.

◆ flucQ

RealType OpenMD::SelfData::flucQ {}

current value of atom's fluctuating charge

Definition at line 187 of file NonBondedInteraction.hpp.

◆ flucQfrc

RealType OpenMD::SelfData::flucQfrc {}

fluctuating charge derivative

Definition at line 188 of file NonBondedInteraction.hpp.

◆ frho

RealType OpenMD::SelfData::frho {}

value of density functional for atom

Definition at line 185 of file NonBondedInteraction.hpp.

◆ isSelected

bool OpenMD::SelfData::isSelected

Initial value:

{

false}

this site has been selected for selection potential

Definition at line 189 of file NonBondedInteraction.hpp.

◆ particlePot

RealType OpenMD::SelfData::particlePot {}

contribution to potential from this particle

Definition at line 183 of file NonBondedInteraction.hpp.

◆ rho

RealType OpenMD::SelfData::rho {}

electron density

Definition at line 184 of file NonBondedInteraction.hpp.

◆ selePot

potVec OpenMD::SelfData::selePot {}

potential energy of the selected site

Definition at line 191 of file NonBondedInteraction.hpp.

◆ selfPot

potVec OpenMD::SelfData::selfPot {}

total potential (including embedding energy)

Definition at line 180 of file NonBondedInteraction.hpp.

◆ skippedCharge

RealType OpenMD::SelfData::skippedCharge {}

charge skipped in pairwise interaction loop

Definition at line 179 of file NonBondedInteraction.hpp.

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

nonbonded/NonBondedInteraction.hpp

Public Attributes