GBISParamStruct Struct Reference

#include <ComputeNonbondedUtil.h>

List of all members.

Public Attributes

int cid
int patchID [2]
int sequence
int doSmoothing
int doGBIS
int numPatches
int gbisPhase
RealintRad [2]
GBRealpsiSum [2]
RealbornRad [2]
GBRealdEdaSum [2]
RealdHdrPrefix [2]
BigReal epsilon_s
BigReal epsilon_p
BigReal rho_0
BigReal kappa
BigReal cutoff
BigReal a_cut
BigReal fsMax
BigReal delta
BigReal beta
BigReal gamma
BigReal alpha_max
BigReal gbSelfEnergy
BigReal gbInterEnergy
int doFullElectrostatics
int doEnergy
PairlistsgbisStepPairlists [4]
BigReal maxGroupRadius


Detailed Description

Definition at line 150 of file ComputeNonbondedUtil.h.


Member Data Documentation

BigReal GBISParamStruct::a_cut

Definition at line 168 of file ComputeNonbondedUtil.h.

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

BigReal GBISParamStruct::alpha_max

Definition at line 173 of file ComputeNonbondedUtil.h.

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

BigReal GBISParamStruct::beta

Definition at line 171 of file ComputeNonbondedUtil.h.

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

Real* GBISParamStruct::bornRad[2]

Definition at line 160 of file ComputeNonbondedUtil.h.

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

int GBISParamStruct::cid

Definition at line 151 of file ComputeNonbondedUtil.h.

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

BigReal GBISParamStruct::cutoff

Definition at line 167 of file ComputeNonbondedUtil.h.

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

GBReal* GBISParamStruct::dEdaSum[2]

Definition at line 161 of file ComputeNonbondedUtil.h.

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

BigReal GBISParamStruct::delta

Definition at line 170 of file ComputeNonbondedUtil.h.

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

Real* GBISParamStruct::dHdrPrefix[2]

Definition at line 162 of file ComputeNonbondedUtil.h.

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

int GBISParamStruct::doEnergy

Definition at line 177 of file ComputeNonbondedUtil.h.

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

int GBISParamStruct::doFullElectrostatics

Definition at line 176 of file ComputeNonbondedUtil.h.

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

int GBISParamStruct::doGBIS

Definition at line 155 of file ComputeNonbondedUtil.h.

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

int GBISParamStruct::doSmoothing

Definition at line 154 of file ComputeNonbondedUtil.h.

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

BigReal GBISParamStruct::epsilon_p

Definition at line 164 of file ComputeNonbondedUtil.h.

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

BigReal GBISParamStruct::epsilon_s

Definition at line 163 of file ComputeNonbondedUtil.h.

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

BigReal GBISParamStruct::fsMax

Definition at line 169 of file ComputeNonbondedUtil.h.

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

BigReal GBISParamStruct::gamma

Definition at line 172 of file ComputeNonbondedUtil.h.

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

BigReal GBISParamStruct::gbInterEnergy

Definition at line 175 of file ComputeNonbondedUtil.h.

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

int GBISParamStruct::gbisPhase

Definition at line 157 of file ComputeNonbondedUtil.h.

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

Pairlists* GBISParamStruct::gbisStepPairlists[4]

Definition at line 178 of file ComputeNonbondedUtil.h.

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

BigReal GBISParamStruct::gbSelfEnergy

Definition at line 174 of file ComputeNonbondedUtil.h.

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

Real* GBISParamStruct::intRad[2]

Definition at line 158 of file ComputeNonbondedUtil.h.

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

BigReal GBISParamStruct::kappa

Definition at line 166 of file ComputeNonbondedUtil.h.

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

BigReal GBISParamStruct::maxGroupRadius

Definition at line 179 of file ComputeNonbondedUtil.h.

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

int GBISParamStruct::numPatches

Definition at line 156 of file ComputeNonbondedUtil.h.

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

int GBISParamStruct::patchID[2]

Definition at line 152 of file ComputeNonbondedUtil.h.

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

GBReal* GBISParamStruct::psiSum[2]

Definition at line 159 of file ComputeNonbondedUtil.h.

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

BigReal GBISParamStruct::rho_0

Definition at line 165 of file ComputeNonbondedUtil.h.

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

int GBISParamStruct::sequence

Definition at line 153 of file ComputeNonbondedUtil.h.

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


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