NAMD
Public Attributes | List of all members
GBISParamStruct Struct Reference

#include <ComputeNonbondedUtil.h>

Public Attributes

int cid
 
int patchID [2]
 
int sequence
 
int doSmoothing
 
int doGBIS
 
int numPatches
 
int gbisPhase
 
Real * intRad [2]
 
GBReal * psiSum [2]
 
Real * bornRad [2]
 
GBReal * dEdaSum [2]
 
Real * dHdrPrefix [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
 
Pairlists * gbisStepPairlists [4]
 
BigReal maxGroupRadius
 

Detailed Description

Definition at line 155 of file ComputeNonbondedUtil.h.

Member Data Documentation

◆ a_cut

BigReal GBISParamStruct::a_cut

Definition at line 173 of file ComputeNonbondedUtil.h.

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

◆ alpha_max

BigReal GBISParamStruct::alpha_max

Definition at line 178 of file ComputeNonbondedUtil.h.

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

◆ beta

BigReal GBISParamStruct::beta

Definition at line 176 of file ComputeNonbondedUtil.h.

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

◆ bornRad

Real* GBISParamStruct::bornRad[2]

Definition at line 165 of file ComputeNonbondedUtil.h.

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

◆ cid

int GBISParamStruct::cid

Definition at line 156 of file ComputeNonbondedUtil.h.

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

◆ cutoff

BigReal GBISParamStruct::cutoff

Definition at line 172 of file ComputeNonbondedUtil.h.

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

◆ dEdaSum

GBReal* GBISParamStruct::dEdaSum[2]

Definition at line 166 of file ComputeNonbondedUtil.h.

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

◆ delta

BigReal GBISParamStruct::delta

Definition at line 175 of file ComputeNonbondedUtil.h.

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

◆ dHdrPrefix

Real* GBISParamStruct::dHdrPrefix[2]

Definition at line 167 of file ComputeNonbondedUtil.h.

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

◆ doEnergy

int GBISParamStruct::doEnergy

Definition at line 182 of file ComputeNonbondedUtil.h.

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

◆ doFullElectrostatics

int GBISParamStruct::doFullElectrostatics

Definition at line 181 of file ComputeNonbondedUtil.h.

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

◆ doGBIS

int GBISParamStruct::doGBIS

Definition at line 160 of file ComputeNonbondedUtil.h.

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

◆ doSmoothing

int GBISParamStruct::doSmoothing

Definition at line 159 of file ComputeNonbondedUtil.h.

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

◆ epsilon_p

BigReal GBISParamStruct::epsilon_p

Definition at line 169 of file ComputeNonbondedUtil.h.

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

◆ epsilon_s

BigReal GBISParamStruct::epsilon_s

Definition at line 168 of file ComputeNonbondedUtil.h.

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

◆ fsMax

BigReal GBISParamStruct::fsMax

Definition at line 174 of file ComputeNonbondedUtil.h.

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

◆ gamma

BigReal GBISParamStruct::gamma

Definition at line 177 of file ComputeNonbondedUtil.h.

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

◆ gbInterEnergy

BigReal GBISParamStruct::gbInterEnergy

Definition at line 180 of file ComputeNonbondedUtil.h.

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

◆ gbisPhase

int GBISParamStruct::gbisPhase

Definition at line 162 of file ComputeNonbondedUtil.h.

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

◆ gbisStepPairlists

Pairlists* GBISParamStruct::gbisStepPairlists[4]

Definition at line 183 of file ComputeNonbondedUtil.h.

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

◆ gbSelfEnergy

BigReal GBISParamStruct::gbSelfEnergy

Definition at line 179 of file ComputeNonbondedUtil.h.

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

◆ intRad

Real* GBISParamStruct::intRad[2]

Definition at line 163 of file ComputeNonbondedUtil.h.

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

◆ kappa

BigReal GBISParamStruct::kappa

Definition at line 171 of file ComputeNonbondedUtil.h.

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

◆ maxGroupRadius

BigReal GBISParamStruct::maxGroupRadius

Definition at line 184 of file ComputeNonbondedUtil.h.

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

◆ numPatches

int GBISParamStruct::numPatches

Definition at line 161 of file ComputeNonbondedUtil.h.

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

◆ patchID

int GBISParamStruct::patchID[2]

Definition at line 157 of file ComputeNonbondedUtil.h.

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

◆ psiSum

GBReal* GBISParamStruct::psiSum[2]

Definition at line 164 of file ComputeNonbondedUtil.h.

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

◆ rho_0

BigReal GBISParamStruct::rho_0

Definition at line 170 of file ComputeNonbondedUtil.h.

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

◆ sequence

int GBISParamStruct::sequence

Definition at line 158 of file ComputeNonbondedUtil.h.

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

The documentation for this struct was generated from the following file:
Generated by   doxygen 1.8.14