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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