GlobalMasterTcl Class Reference

#include <GlobalMasterTcl.h>

Inheritance diagram for GlobalMasterTcl:

Public Member Functions
	GlobalMasterTcl ()
	~GlobalMasterTcl ()
Public Member Functions inherited from GlobalMaster
void	processData (AtomIDList::iterator a_i, AtomIDList::iterator a_e, PositionList::iterator p_i, PositionList::iterator g_i, PositionList::iterator g_e, BigRealList::iterator gm_i, BigRealList::iterator gm_e, ForceList::iterator gtf_i, ForceList::iterator gtf_e, IntList::iterator goi_i, IntList::iterator goi_e, BigRealList::iterator gov_i, BigRealList::iterator gov_e, AtomIDList::iterator last_atoms_forced_i, AtomIDList::iterator last_atoms_forced_e, ForceList::iterator last_forces_i, AtomIDList::iterator, AtomIDList::iterator, ForceList::iterator)
bool	changedAtoms ()
const AtomIDList &	requestedAtoms ()
bool	changedForces ()
const AtomIDList &	forcedAtoms ()
const ForceList &	appliedForces ()
bool	changedGroups ()
const ResizeArray< AtomIDList > &	requestedGroups ()
const ForceList &	groupForces ()
bool	changedGridObjs ()
const IntList &	requestedGridObjs ()
const BigRealList &	gridObjForces ()
bool	requestedTotalForces ()
void	clearChanged ()
virtual	~GlobalMaster ()
void	check () const
void	setLattice (const Lattice *lat)

Protected Member Functions
virtual void	calculate ()
Protected Member Functions inherited from GlobalMaster
	GlobalMaster ()
AtomIDList &	modifyRequestedAtoms ()
AtomIDList &	modifyForcedAtoms ()
ForceList &	modifyAppliedForces ()
ResizeArray< AtomIDList > &	modifyRequestedGroups ()
ForceList &	modifyGroupForces ()
IntList &	modifyRequestedGridObjects ()
BigRealList &	modifyGridObjForces ()
AtomIDList::const_iterator	getAtomIdBegin ()
AtomIDList::const_iterator	getAtomIdEnd ()
PositionList::const_iterator	getAtomPositionBegin ()
PositionList::const_iterator	getGroupPositionBegin ()
PositionList::const_iterator	getGroupPositionEnd ()
ForceList::const_iterator	getGroupTotalForceBegin ()
ForceList::const_iterator	getGroupTotalForceEnd ()
IntList::const_iterator	getGridObjIndexBegin ()
IntList::const_iterator	getGridObjIndexEnd ()
BigRealList::const_iterator	getGridObjValueBegin ()
BigRealList::const_iterator	getGridObjValueEnd ()
AtomIDList::const_iterator	getLastAtomsForcedBegin ()
AtomIDList::const_iterator	getLastAtomsForcedEnd ()
ForceList::const_iterator	getLastForcesBegin ()
AtomIDList::const_iterator	getForceIdBegin ()
AtomIDList::const_iterator	getForceIdEnd ()
ForceList::const_iterator	getTotalForce ()
void	requestTotalForce (bool yesno=true)
BigRealList::const_iterator	getGroupMassBegin ()
BigRealList::const_iterator	getGroupMassEnd ()

Additional Inherited Members
Public Attributes inherited from GlobalMaster
int	step
int	old_num_groups_requested
Protected Attributes inherited from GlobalMaster
bool	totalForceRequested
const Lattice *	lattice
AtomIDList::iterator	atomIdBegin
AtomIDList::iterator	atomIdEnd
PositionList::iterator	atomPositionBegin
PositionList::iterator	groupPositionBegin
PositionList::iterator	groupPositionEnd
BigRealList::iterator	groupMassBegin
BigRealList::iterator	groupMassEnd
ForceList::iterator	groupTotalForceBegin
ForceList::iterator	groupTotalForceEnd
IntList::iterator	gridObjIndexBegin
IntList::iterator	gridObjIndexEnd
BigRealList::iterator	gridObjValueBegin
BigRealList::iterator	gridObjValueEnd
AtomIDList::iterator	lastAtomsForcedBegin
ForceList::iterator	lastForcesBegin
AtomIDList::iterator	lastAtomsForcedEnd
AtomIDList::iterator	forceIdBegin
AtomIDList::iterator	forceIdEnd
ForceList::iterator	totalForceBegin
bool	reqAtomsChanged
AtomIDList	reqAtoms
bool	appForcesChanged
AtomIDList	fAtoms
ForceList	appForces
bool	reqGroupsChanged
ResizeArray< AtomIDList >	reqGroups
ForceList	grpForces
bool	reqGridObjsChanged
IntList	reqGridObjs
BigRealList	gridobjForces

Detailed Description

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.

Definition at line 18 of file GlobalMasterTcl.h.

Constructor & Destructor Documentation

GlobalMasterTcl::GlobalMasterTcl

(

)

Definition at line 523 of file GlobalMasterTcl.C.

References DebugM, ReductionMgr::Object(), REDUCTIONS_BASIC, GlobalMaster::requestedGroups(), and ReductionMgr::willSubmit().

                                 {
  DebugM(3,"Constructing GlobalMasterTcl\n");
#ifdef NAMD_TCL
  interp = 0;
#endif
  reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC);
  initialize();
  DebugM(2,"Done constructing ("<<requestedGroups().size()<<" initial groups)\n");
}

GlobalMasterTcl::~GlobalMasterTcl

(

)

Definition at line 533 of file GlobalMasterTcl.C.

References DebugM.

                                  {
  DebugM(3,"Destructing GlobalMasterTcl\n");
#ifdef NAMD_TCL
/*
  if ( interp ) Tcl_DeleteInterp(interp);
*/
#endif
  delete reduction;
}

Member Function Documentation

void GlobalMasterTcl::calculate ( )

protectedvirtual

Reimplemented from GlobalMaster.

Definition at line 620 of file GlobalMasterTcl.C.

References DebugM, GlobalMaster::getGroupMassBegin(), GlobalMaster::getGroupMassEnd(), GlobalMaster::modifyAppliedForces(), GlobalMaster::modifyForcedAtoms(), GlobalMaster::modifyGroupForces(), NAMD_die(), ResizeArray< T >::resize(), ResizeArray< T >::setall(), and SubmitReduction::submit().

                                {
  DebugM(4,"Calculating forces on master\n");

  /* clear out the requested forces first! */
  modifyAppliedForces().resize(0);
  modifyForcedAtoms().resize(0);
  modifyGroupForces().resize(getGroupMassEnd() - getGroupMassBegin());
  modifyGroupForces().setall(Vector(0,0,0));

#ifdef NAMD_TCL
  // Call interpreter to calculate forces

  char cmd[129];  int code;
  strcpy(cmd,"calcforces");  code = Tcl_Eval(interp,cmd);
  const char *result = Tcl_GetStringResult(interp);
  if (*result != 0) CkPrintf("TCL: %s\n",result);
  if (code != TCL_OK) {
    const char *errorInfo = Tcl_GetVar(interp,"errorInfo",0);
    NAMD_die(errorInfo ? errorInfo : "Unknown Tcl error");
  }
#endif

  reduction->submit();

}

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The documentation for this class was generated from the following files:

• GlobalMasterTcl.h
• GlobalMasterTcl.C