ComputeQM.C File Reference

#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

Defines

#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, LSSDataStratmLSSData
typedef std::map< int, LSSDataStrLSSDataMap
typedef std::pair< int, MassrefLSSData
typedef std::map< int, MassLSSRefMap
typedef std::vector< ComputeQMPntChrgQMPCVec
typedef std::vector< ComputeQMAtomQMAtmVec
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 Documentation

#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::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 Documentation

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.

typedef std::map<int, Mass> LSSRefMap

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.


Function Documentation

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().

00095 {   
00096     return a.id < b.id;
00097 }

static char* FORMAT ( const char *  X  )  [static]

Definition at line 377 of file ComputeQM.C.

00378 {
00379   static char tmp_string[25];
00380   sprintf(tmp_string," %14s",X); 
00381   return tmp_string;
00382 }

static char* FORMAT ( BigReal  X  )  [static]

Definition at line 367 of file ComputeQM.C.

Referenced by Controller::outputTiEnergy(), Controller::printEnergies(), ComputeQMMgr::storeQMRes(), Controller::writeFepEnergyData(), and Controller::writeTiEnergyData().

00368 {
00369   static char tmp_string[25];
00370   const double maxnum = 9999999999.9999;
00371   if ( X > maxnum ) X = maxnum;
00372   if ( X < -maxnum ) X = -maxnum;
00373   sprintf(tmp_string," %14.4f",X); 
00374   return tmp_string;
00375 }

SortedArray<LSSSubsDat>& lssSubs ( ComputeQMMgr mgr  ) 

Definition at line 595 of file ComputeQM.C.

References ComputeQMMgr::get_subsArray().

Referenced by HomePatch::qmSwapAtoms().

00595                                                     { 
00596     return mgr->get_subsArray(); 
00597 } ;

static char* QMETITLE ( int  X  )  [static]

Definition at line 384 of file ComputeQM.C.

Referenced by ComputeQMMgr::storeQMRes().

00385 {
00386   static char tmp_string[21];
00387   sprintf(tmp_string,"QMENERGY: %7d",X); 
00388   return  tmp_string;
00389 }


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