PlumedMain.cpp File Reference

#include "PlumedMain.h"
#include "tools/Tools.h"
#include <cstring>
#include "ActionPilot.h"
#include "ActionWithValue.h"
#include "ActionAtomistic.h"
#include "ActionWithVirtualAtom.h"
#include "Atoms.h"
#include <set>
#include "config/Config.h"
#include <cstdlib>
#include "ActionRegister.h"
#include "GREX.h"
#include "tools/Exception.h"
#include "ActionSet.h"
#include "tools/Log.h"
#include "tools/DLLoader.h"
#include "tools/Communicator.h"
#include "CLToolMain.h"
#include "tools/Stopwatch.h"
#include "tools/Citations.h"
#include "ExchangePatterns.h"
#include "tools/IFile.h"

Namespaces
	PLMD

Macros
#define	CHECK_INIT(ini, word)   plumed_massert(ini,"cmd(\"" + word +"\") should be only used after plumed initialization")
#define	CHECK_NOTINIT(ini, word)   plumed_massert(!(ini),"cmd(\"" + word +"\") should be only used before plumed initialization")
#define	CHECK_NULL(val, word)   plumed_massert(val,"NULL pointer received in cmd(\"" + word + "\")");

Enumerations
enum	{   SETBOX, SETPOSITIONS, SETMASSES, SETCHARGES,   SETPOSITIONSX, SETPOSITIONSY, SETPOSITIONSZ, SETVIRIAL,   SETENERGY, SETFORCES, SETFORCESX, SETFORCESY,   SETFORCESZ, CALC, PREPAREDEPENDENCIES, SHAREDATA,   PREPARECALC, PERFORMCALC, SETSTEP, SETSTEPLONG,   SETATOMSNLOCAL, SETATOMSGATINDEX, SETATOMSCONTIGUOUS, CREATEFULLLIST,   GETFULLLIST, CLEARFULLLIST, READ, CLEAR,   GETAPIVERSION, INIT, SETREALPRECISION, SETMDLENGTHUNITS,   SETMDENERGYUNITS, SETMDTIMEUNITS, SETNATURALUNITS, SETNOVIRIAL,   SETPLUMEDDAT, SETMPICOMM, SETMPIFCOMM, SETMPIMULTISIMCOMM,   SETNATOMS, SETTIMESTEP, SETMDENGINE, SETLOG,   SETLOGFILE, SETSTOPFLAG, GETEXCHANGESFLAG, SETEXCHANGESSEED,   SETNUMBEROFREPLICAS, GETEXCHANGESLIST, RUNFINALJOBS, ISENERGYNEEDED,   GETBIAS, SETKBT }

Macro Definition Documentation

#define CHECK_INIT	(		ini,
			word
	)		plumed_massert(ini,"cmd(\"" + word +"\") should be only used after plumed initialization")

#define CHECK_NOTINIT	(		ini,
			word
	)		plumed_massert(!(ini),"cmd(\"" + word +"\") should be only used before plumed initialization")

#define CHECK_NULL	(		val,
			word
	)		plumed_massert(val,"NULL pointer received in cmd(\"" + word + "\")");

Enumeration Type Documentation

anonymous enum

Enumerator
SETBOX
SETPOSITIONS
SETMASSES
SETCHARGES
SETPOSITIONSX
SETPOSITIONSY
SETPOSITIONSZ
SETVIRIAL
SETENERGY
SETFORCES
SETFORCESX
SETFORCESY
SETFORCESZ
CALC
PREPAREDEPENDENCIES
SHAREDATA
PREPARECALC
PERFORMCALC
SETSTEP
SETSTEPLONG
SETATOMSNLOCAL
SETATOMSGATINDEX
SETATOMSCONTIGUOUS
CREATEFULLLIST
GETFULLLIST
CLEARFULLLIST
READ
CLEAR
GETAPIVERSION
INIT
SETREALPRECISION
SETMDLENGTHUNITS
SETMDENERGYUNITS
SETMDTIMEUNITS
SETNATURALUNITS
SETNOVIRIAL
SETPLUMEDDAT
SETMPICOMM
SETMPIFCOMM
SETMPIMULTISIMCOMM
SETNATOMS
SETTIMESTEP
SETMDENGINE
SETLOG
SETLOGFILE
SETSTOPFLAG
GETEXCHANGESFLAG
SETEXCHANGESSEED
SETNUMBEROFREPLICAS
GETEXCHANGESLIST
RUNFINALJOBS
ISENERGYNEEDED
GETBIAS
SETKBT