QMGrpCalcMsg Class Reference

List of all members.

Public Attributes

int grpIndx
int peIter
int numQMAtoms
int numAllAtoms
int numRealPntChrgs
int numAllPntChrgs
Real charge
Real multiplicity
BigReal constants
bool secProcOn
bool prepProcOn
bool PMEOn
bool switching
int switchType
Real cutoff
Real swdist
int pcScheme
BigReal PMEEwaldCoefficient
int qmAtmChrgMode
char baseDir [256]
char execPath [256]
char secProc [256]
char prepProc [256]
QMAtomDatadata
char * configLines

Detailed Description

Definition at line 318 of file ComputeQM.C.


Member Data Documentation

char QMGrpCalcMsg::baseDir[256]

Definition at line 337 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

Real QMGrpCalcMsg::charge

Definition at line 326 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), and ComputeQMMgr::recvPntChrg().

char* QMGrpCalcMsg::configLines

Definition at line 339 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), and ComputeQMMgr::recvPntChrg().

BigReal QMGrpCalcMsg::constants

Definition at line 327 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

Real QMGrpCalcMsg::cutoff

Definition at line 333 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().

QMAtomData* QMGrpCalcMsg::data

Definition at line 338 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

char QMGrpCalcMsg::execPath[256]

Definition at line 337 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

int QMGrpCalcMsg::grpIndx

Definition at line 320 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

Real QMGrpCalcMsg::multiplicity

Definition at line 326 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), and ComputeQMMgr::recvPntChrg().

int QMGrpCalcMsg::numAllAtoms

Definition at line 323 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

int QMGrpCalcMsg::numAllPntChrgs

Definition at line 325 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

int QMGrpCalcMsg::numQMAtoms

Definition at line 322 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

int QMGrpCalcMsg::numRealPntChrgs

Definition at line 324 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

int QMGrpCalcMsg::pcScheme

Definition at line 334 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().

int QMGrpCalcMsg::peIter

Definition at line 321 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

BigReal QMGrpCalcMsg::PMEEwaldCoefficient

Definition at line 335 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().

bool QMGrpCalcMsg::PMEOn

Definition at line 330 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

char QMGrpCalcMsg::prepProc[256]

Definition at line 337 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

bool QMGrpCalcMsg::prepProcOn

Definition at line 329 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

int QMGrpCalcMsg::qmAtmChrgMode

Definition at line 336 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().

char QMGrpCalcMsg::secProc[256]

Definition at line 337 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

bool QMGrpCalcMsg::secProcOn

Definition at line 328 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

Real QMGrpCalcMsg::swdist

Definition at line 333 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().

bool QMGrpCalcMsg::switching

Definition at line 331 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

int QMGrpCalcMsg::switchType

Definition at line 332 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().


The documentation for this class was generated from the following file:
Generated on Sat Sep 23 01:17:21 2017 for NAMD by  doxygen 1.4.7