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 "ConfigList.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)

Macro Definition Documentation

MIN_DEBUG_LEVEL

#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.

PCMODECUSTOMSEL

#define PCMODECUSTOMSEL   3

Definition at line 102 of file ComputeQM.C.

Referenced by ComputeQM::processFullQM(), and ComputeQMMgr::recvPartQM().

PCMODEUPDATEPOS

#define PCMODEUPDATEPOS   2

Definition at line 101 of file ComputeQM.C.

Referenced by ComputeQM::processFullQM(), and ComputeQMMgr::recvPartQM().

PCMODEUPDATESEL

#define PCMODEUPDATESEL   1

Definition at line 100 of file ComputeQM.C.

Referenced by ComputeQM::processFullQM(), and ComputeQMMgr::recvPartQM().

QMATOMTYPE_DUMMY

#define QMATOMTYPE_DUMMY   0

Definition at line 196 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().

QMATOMTYPE_QM

#define QMATOMTYPE_QM   1

Definition at line 197 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().

QMLENTYPE

#define QMLENTYPE   1

Definition at line 56 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().

QMLSSCLASSICALRES

#define QMLSSCLASSICALRES   2

Definition at line 203 of file ComputeQM.C.

QMLSSQMRES

#define QMLSSQMRES   1

Definition at line 202 of file ComputeQM.C.

QMPCSCALESHIFT

#define QMPCSCALESHIFT   1

Definition at line 63 of file ComputeQM.C.

QMPCSCALESWITCH

#define QMPCSCALESWITCH   2

Definition at line 64 of file ComputeQM.C.

QMPCSCHEMENONE

#define QMPCSCHEMENONE   1

Definition at line 59 of file ComputeQM.C.

QMPCSCHEMEROUND

#define QMPCSCHEMEROUND   2

Definition at line 60 of file ComputeQM.C.

QMPCSCHEMEZERO

#define QMPCSCHEMEZERO   3

Definition at line 61 of file ComputeQM.C.

QMPCTYPE_CLASSICAL

#define QMPCTYPE_CLASSICAL   1

Definition at line 199 of file ComputeQM.C.

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

QMPCTYPE_EXTRA

#define QMPCTYPE_EXTRA   2

Definition at line 200 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().

QMPCTYPE_IGNORE

#define QMPCTYPE_IGNORE   0

Definition at line 198 of file ComputeQM.C.

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

QMRATIOTYPE

#define QMRATIOTYPE   2

Definition at line 57 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().

Typedef Documentation

atmLSSData

typedef std::pair<int, LSSDataStr> atmLSSData

Definition at line 393 of file ComputeQM.C.

GrpDistMap

typedef std::map<Real, std::pair<Position,BigReal> > GrpDistMap

Definition at line 1290 of file ComputeQM.C.

LSSDataMap

typedef std::map<int, LSSDataStr> LSSDataMap

Definition at line 394 of file ComputeQM.C.

LSSRefMap

typedef std::map<int, Mass> LSSRefMap

Definition at line 397 of file ComputeQM.C.

PosDistPair

typedef std::pair<Position,BigReal> PosDistPair

Definition at line 1291 of file ComputeQM.C.

QMAtmVec

typedef std::vector<ComputeQMAtom> QMAtmVec

Definition at line 400 of file ComputeQM.C.

QMPCVec

typedef std::vector<ComputeQMPntChrg> QMPCVec

Definition at line 399 of file ComputeQM.C.

refLSSData

typedef std::pair<int, Mass> refLSSData

Definition at line 396 of file ComputeQM.C.

Function Documentation

custom_ComputeQMAtom_Less()

bool custom_ComputeQMAtom_Less	(	const ComputeQMAtom	a,
		const ComputeQMAtom	b
	)

Definition at line 95 of file ComputeQM.C.

References ComputeQMAtom::id.

Referenced by ComputeQMMgr::recvPntChrg().

{   
    return a.id < b.id;
}

FORMAT() [1/2]

static char* FORMAT ( BigReal  X )

static

Definition at line 368 of file ComputeQM.C.

References X.

Referenced by ComputeQMMgr::storeQMRes().

{
  static char tmp_string[25];
  const double maxnum = 9999999999.9999;
  if ( X > maxnum ) X = maxnum;
  if ( X < -maxnum ) X = -maxnum;
  sprintf(tmp_string," %14.4f",X); 
  return tmp_string;
}

FORMAT() [2/2]

static char* FORMAT ( const char *  X )

static

Definition at line 378 of file ComputeQM.C.

References X.

{
  static char tmp_string[25];
  sprintf(tmp_string," %14s",X); 
  return tmp_string;
}

lssSubs()

SortedArray<LSSSubsDat>& lssSubs

(

ComputeQMMgr *

mgr

)

Definition at line 596 of file ComputeQM.C.

References ComputeQMMgr::get_subsArray().

Referenced by HomePatch::qmSwapAtoms().

                                                    { 
    return mgr->get_subsArray(); 
} ;

QMETITLE()

static char* QMETITLE ( int  X )

static

Definition at line 385 of file ComputeQM.C.

References X.

Referenced by ComputeQMMgr::storeQMRes().

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