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#include "dcdlib.h"#include "Debug.h"#include "InfoStream.h"#include "Node.h"#include "PatchMap.h"#include "PatchMap.inl"#include "AtomMap.h"#include "ComputeQM.h"#include "ComputeQMMgr.decl.h"#include "PatchMgr.h"#include "Molecule.h"#include "ReductionMgr.h"#include "ComputeMgr.h"#include "ComputeMgr.decl.h"#include "SimParameters.h"#include "WorkDistrib.h"#include "varsizemsg.h"#include <stdlib.h>#include <stdio.h>#include <errno.h>#include <algorithm>#include "ComputePme.h"#include "ComputePmeMgr.decl.h"#include <fstream>#include <iomanip>#include "ComputeQMMgr.def.h"Go to the source code of this file.
Classes | |
| struct | ComputeQMAtom |
| class | QMCoordMsg |
| struct | pntChrgDist |
| struct | ComputeQMPntChrg |
| class | QMPntChrgMsg |
| class | QMGrpResMsg |
| class | QMForceMsg |
| struct | idIndxStr |
| struct | lssDistSort |
| struct | QMAtomData |
| class | QMGrpCalcMsg |
| struct | dummyData |
| struct | LSSDataStr |
| class | ComputeQMMgr |
Macros | |
| #define | MIN_DEBUG_LEVEL 1 |
| #define | QMLENTYPE 1 |
| #define | QMRATIOTYPE 2 |
| #define | QMPCSCHEMENONE 1 |
| #define | QMPCSCHEMEROUND 2 |
| #define | QMPCSCHEMEZERO 3 |
| #define | QMPCSCALESHIFT 1 |
| #define | QMPCSCALESWITCH 2 |
| #define | PCMODEUPDATESEL 1 |
| #define | PCMODEUPDATEPOS 2 |
| #define | PCMODECUSTOMSEL 3 |
| #define | QMATOMTYPE_DUMMY 0 |
| #define | QMATOMTYPE_QM 1 |
| #define | QMPCTYPE_IGNORE 0 |
| #define | QMPCTYPE_CLASSICAL 1 |
| #define | QMPCTYPE_EXTRA 2 |
| #define | QMLSSQMRES 1 |
| #define | QMLSSCLASSICALRES 2 |
Typedefs | |
| typedef std::pair< int, LSSDataStr > | atmLSSData |
| typedef std::map< int, LSSDataStr > | LSSDataMap |
| typedef std::pair< int, Mass > | refLSSData |
| typedef std::map< int, Mass > | LSSRefMap |
| typedef std::vector < ComputeQMPntChrg > | QMPCVec |
| typedef std::vector < ComputeQMAtom > | QMAtmVec |
| typedef std::map< Real, std::pair< Position, BigReal > > | GrpDistMap |
| typedef std::pair< Position, BigReal > | PosDistPair |
Functions | |
| bool | custom_ComputeQMAtom_Less (const ComputeQMAtom a, const ComputeQMAtom b) |
| static char * | FORMAT (BigReal X) |
| static char * | FORMAT (const char *X) |
| static char * | QMETITLE (int X) |
| SortedArray< LSSSubsDat > & | lssSubs (ComputeQMMgr *mgr) |
| #define MIN_DEBUG_LEVEL 1 |
Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.
Definition at line 16 of file ComputeQM.C.
| #define PCMODECUSTOMSEL 3 |
Definition at line 101 of file ComputeQM.C.
Referenced by ComputeQM::processFullQM(), and ComputeQMMgr::recvPartQM().
| #define PCMODEUPDATEPOS 2 |
Definition at line 100 of file ComputeQM.C.
Referenced by ComputeQM::processFullQM(), and ComputeQMMgr::recvPartQM().
| #define PCMODEUPDATESEL 1 |
Definition at line 99 of file ComputeQM.C.
Referenced by ComputeQM::processFullQM(), and ComputeQMMgr::recvPartQM().
| #define QMATOMTYPE_DUMMY 0 |
Definition at line 195 of file ComputeQM.C.
Referenced by ComputeQMMgr::recvPntChrg().
| #define QMATOMTYPE_QM 1 |
Definition at line 196 of file ComputeQM.C.
Referenced by ComputeQMMgr::recvPntChrg().
| #define QMLENTYPE 1 |
Definition at line 55 of file ComputeQM.C.
Referenced by ComputeQMMgr::recvPntChrg().
| #define QMLSSCLASSICALRES 2 |
Definition at line 202 of file ComputeQM.C.
| #define QMLSSQMRES 1 |
Definition at line 201 of file ComputeQM.C.
| #define QMPCSCALESHIFT 1 |
Definition at line 62 of file ComputeQM.C.
| #define QMPCSCALESWITCH 2 |
Definition at line 63 of file ComputeQM.C.
| #define QMPCSCHEMENONE 1 |
Definition at line 58 of file ComputeQM.C.
| #define QMPCSCHEMEROUND 2 |
Definition at line 59 of file ComputeQM.C.
| #define QMPCSCHEMEZERO 3 |
Definition at line 60 of file ComputeQM.C.
| #define QMPCTYPE_CLASSICAL 1 |
Definition at line 198 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
| #define QMPCTYPE_EXTRA 2 |
Definition at line 199 of file ComputeQM.C.
Referenced by ComputeQMMgr::recvPntChrg().
| #define QMPCTYPE_IGNORE 0 |
Definition at line 197 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
| #define QMRATIOTYPE 2 |
Definition at line 56 of file ComputeQM.C.
Referenced by ComputeQMMgr::recvPntChrg().
| typedef std::pair<int, LSSDataStr> atmLSSData |
Definition at line 392 of file ComputeQM.C.
| typedef std::map<Real, std::pair<Position,BigReal> > GrpDistMap |
Definition at line 1289 of file ComputeQM.C.
| typedef std::map<int, LSSDataStr> LSSDataMap |
Definition at line 393 of file ComputeQM.C.
Definition at line 396 of file ComputeQM.C.
| typedef std::pair<Position,BigReal> PosDistPair |
Definition at line 1290 of file ComputeQM.C.
| typedef std::vector<ComputeQMAtom> QMAtmVec |
Definition at line 399 of file ComputeQM.C.
| typedef std::vector<ComputeQMPntChrg> QMPCVec |
Definition at line 398 of file ComputeQM.C.
| typedef std::pair<int, Mass> refLSSData |
Definition at line 395 of file ComputeQM.C.
| bool custom_ComputeQMAtom_Less | ( | const ComputeQMAtom | a, |
| const ComputeQMAtom | b | ||
| ) |
Definition at line 94 of file ComputeQM.C.
References ComputeQMAtom::id.
Referenced by ComputeQMMgr::recvPntChrg().
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static |
Definition at line 367 of file ComputeQM.C.
Referenced by Controller::outputTiEnergy(), Controller::printEnergies(), ComputeQMMgr::storeQMRes(), Controller::writeFepEnergyData(), and Controller::writeTiEnergyData().
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static |
Definition at line 377 of file ComputeQM.C.
| SortedArray<LSSSubsDat>& lssSubs | ( | ComputeQMMgr * | mgr | ) |
Definition at line 595 of file ComputeQM.C.
References ComputeQMMgr::get_subsArray().
Referenced by HomePatch::qmSwapAtoms().
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static |
1.8.5