nonbonded Struct Reference

#include <ComputeNonbondedUtil.h>

Public Attributes
CompAtom *	p [2]
CompAtomExt *	pExt [2]
CompAtom *	v [2]
Force *	ff [2]
Force *	fullf [2]
int	numAtoms [2]
Vector	offset
Vector	offset_f
BigReal *	reduction
BigReal *	pressureProfileReduction
Parameters *	parameters
SimParameters *	simParameters
Random *	random
ComputeNonbondedWorkArrays *	workArrays
Pairlists *	pairlists
int	savePairlists
int	usePairlists
BigReal	plcutoff
BigReal	groupplcutoff
int	doLoweAndersen
int	minPart
int	maxPart
int	numParts
int	step
Vector	projLineVec

Detailed Description

Definition at line 188 of file ComputeNonbondedUtil.h.

Member Data Documentation

doLoweAndersen

int nonbonded::doLoweAndersen

Definition at line 227 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

ff

Force* nonbonded::ff[2]

Definition at line 197 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedUtil::calcGBIS(), ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

fullf

Force* nonbonded::fullf[2]

Definition at line 199 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedUtil::calcGBIS(), ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

groupplcutoff

BigReal nonbonded::groupplcutoff

Definition at line 224 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

maxPart

int nonbonded::maxPart

Definition at line 231 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

minPart

int nonbonded::minPart

Definition at line 230 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedUtil::calcGBIS(), ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

numAtoms

int nonbonded::numAtoms[2]

Definition at line 201 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedUtil::calcGBIS(), ComputeNonbondedPair::doForce(), ComputeNonbondedSelf::doForce(), and pairlistFromAll().

numParts

int nonbonded::numParts

Definition at line 232 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedUtil::calcGBIS(), ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

offset

Vector nonbonded::offset

Definition at line 203 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedUtil::calcGBIS(), ComputeNonbondedPair::doForce(), ComputeNonbondedSelf::doForce(), and pairlistFromAll().

offset_f

Vector nonbonded::offset_f

Definition at line 204 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

p

CompAtom* nonbonded::p[2]

Definition at line 189 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedUtil::calcGBIS(), ComputeNonbondedPair::doForce(), ComputeNonbondedSelf::doForce(), and pairlistFromAll().

pairlists

Pairlists* nonbonded::pairlists

Definition at line 220 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

parameters

Parameters* nonbonded::parameters

Definition at line 214 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::ComputeNonbondedPair(), and ComputeNonbondedSelf::ComputeNonbondedSelf().

pExt

CompAtomExt* nonbonded::pExt[2]

Definition at line 193 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedUtil::calcGBIS(), ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

plcutoff

BigReal nonbonded::plcutoff

Definition at line 223 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

pressureProfileReduction

BigReal* nonbonded::pressureProfileReduction

Definition at line 212 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

projLineVec

Vector nonbonded::projLineVec

Definition at line 236 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::doForce().

random

Random* nonbonded::random

Definition at line 216 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::ComputeNonbondedPair(), and ComputeNonbondedSelf::ComputeNonbondedSelf().

reduction

BigReal* nonbonded::reduction

Definition at line 211 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

savePairlists

int nonbonded::savePairlists

Definition at line 221 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

simParameters

SimParameters* nonbonded::simParameters

Definition at line 215 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::ComputeNonbondedPair(), and ComputeNonbondedSelf::ComputeNonbondedSelf().

step

int nonbonded::step

Definition at line 233 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

usePairlists

int nonbonded::usePairlists

Definition at line 222 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

v

CompAtom* nonbonded::v[2]

Definition at line 195 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

workArrays

ComputeNonbondedWorkArrays* nonbonded::workArrays

Definition at line 218 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedPair::doForce(), and ComputeNonbondedSelf::doForce().

---

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

• ComputeNonbondedUtil.h