#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 ()

void	addReductionEnergy (int reductionTag, BigReal energy)

SubmitReduction *	getCurrentReduction ()

void	submitReduction ()

Additional Inherited Members
Public Attributes inherited from GlobalMaster
int	step

int	globalMasterStep

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

Definition at line 20 of file GlobalMasterTcl.h.

Constructor & Destructor Documentation

◆ GlobalMasterTcl()

GlobalMasterTcl::GlobalMasterTcl ( )

Definition at line 524 of file GlobalMasterTcl.C.

References DebugM, and GlobalMaster::requestedGroups().

                                  {
   DebugM(3,"Constructing GlobalMasterTcl\n");
 #ifdef NAMD_TCL
   interp = 0;
 #endif
   initialize();
   DebugM(2,"Done constructing ("<<requestedGroups().size()<<" initial groups)\n");
 }

◆ ~GlobalMasterTcl()

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
 }

Member Function Documentation

◆ calculate()

void GlobalMasterTcl::calculate ( )

protectedvirtual

Reimplemented from GlobalMaster.

Definition at line 619 of file GlobalMasterTcl.C.

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

                                 {
   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
 
 }

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

Public Member Functions