ComputeTclBC Class Reference

#include <ComputeTclBC.h>

Inheritance diagram for ComputeTclBC:

Public Member Functions
	ComputeTclBC (ComputeID c)
virtual	~ComputeTclBC ()
void	doWork ()
Public Member Functions inherited from ComputeHomePatches
	ComputeHomePatches (ComputeID c)
virtual	~ComputeHomePatches ()
virtual void	initialize ()
virtual void	atomUpdate ()
Flags *	getFlags (void)
Public Member Functions inherited from Compute
	Compute (ComputeID)
int	type ()
virtual	~Compute ()
void	setNumPatches (int n)
int	getNumPatches ()
virtual void	patchReady (PatchID, int doneMigration, int seq)
virtual int	noWork ()
virtual void	finishPatch (int)
int	sequence (void)
int	priority (void)
int	getGBISPhase (void)
virtual void	gbisP2PatchReady (PatchID, int seq)
virtual void	gbisP3PatchReady (PatchID, int seq)

Additional Inherited Members
Public Attributes inherited from Compute
const ComputeID	cid
LDObjHandle	ldObjHandle
LocalWorkMsg *const	localWorkMsg
Protected Member Functions inherited from Compute
void	enqueueWork ()
Protected Attributes inherited from ComputeHomePatches
int	useAvgPositions
int	hasPatchZero
ComputeHomePatchList	patchList
PatchMap *	patchMap
Protected Attributes inherited from Compute
int	computeType
int	basePriority
int	gbisPhase
int	gbisPhasePriority [3]

Detailed Description

Definition at line 23 of file ComputeTclBC.h.

Constructor & Destructor Documentation

ComputeTclBC::ComputeTclBC

(

ComputeID

c

)

Definition at line 24 of file ComputeTclBC.C.

References NAMD_bug(), NAMD_die(), Node::Object(), ReductionMgr::Object(), REDUCTIONS_BASIC, ResizeArray< T >::resize(), Node::simParameters, simParams, tcl_vector_math_init(), SimParameters::tclBCScript, SimParameters::tclIsThreaded, ReductionMgr::willSubmit(), and WRAPMODE_PATCH.

  : ComputeHomePatches(c), ap(patchList) {

  reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC);
  SimParameters *simParams = Node::Object()->simParameters;

  wrapmode = WRAPMODE_PATCH;

  drops.resize(Node::Object()->molecule->numAtoms);
  cleardrops();

#ifdef NAMD_TCL
  if ( CkMyRank() && ! simParams->tclIsThreaded ) {
    NAMD_die("Sorry, tclBC requires TCL to be built with --enable-threads to use multiple threads per process.");
  }

  interp = Tcl_CreateInterp();
  tcl_vector_math_init(interp);

  Tcl_CreateCommand(interp, "print", Tcl_print,
    (ClientData) NULL, (Tcl_CmdDeleteProc *) NULL);
  Tcl_CreateCommand(interp, "wrapmode", Tcl_wrapmode,
    (ClientData) this, (Tcl_CmdDeleteProc *) NULL);
  Tcl_CreateObjCommand(interp, "cleardrops", Tcl_cleardrops,
    (ClientData) this, (Tcl_CmdDeleteProc *) NULL);

  // run script to define calcforces, etc.
  if ( simParams->tclBCScript ) {
    int code = Tcl_Eval(interp,simParams->tclBCScript);
    const char *result = Tcl_GetStringResult(interp);
    if (result && *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");
    }
  } else NAMD_bug("tclBCScript pointer was NULL");

  // don't want these available until calcforces call
  Tcl_CreateObjCommand(interp, "dropatom", Tcl_dropatom,
    (ClientData) this, (Tcl_CmdDeleteProc *) NULL);
  Tcl_CreateObjCommand(interp, "nextatom", Tcl_nextatom,
    (ClientData) this, (Tcl_CmdDeleteProc *) NULL);
  Tcl_CreateObjCommand(interp, "getcoord", Tcl_getcoord,
    (ClientData) this, (Tcl_CmdDeleteProc *) NULL);
  Tcl_CreateObjCommand(interp, "getcell", Tcl_getcell,
    (ClientData) this, (Tcl_CmdDeleteProc *) NULL);
  Tcl_CreateObjCommand(interp, "getmass", Tcl_getmass,
    (ClientData) this, (Tcl_CmdDeleteProc *) NULL);
  Tcl_CreateObjCommand(interp, "getcharge", Tcl_getcharge,
    (ClientData) this, (Tcl_CmdDeleteProc *) NULL);
  Tcl_CreateObjCommand(interp, "getid", Tcl_getid,
    (ClientData) this, (Tcl_CmdDeleteProc *) NULL);
  Tcl_CreateObjCommand(interp, "addforce", Tcl_addforce,
    (ClientData) this, (Tcl_CmdDeleteProc *) NULL);
  Tcl_CreateObjCommand(interp, "addenergy", Tcl_addenergy,
    (ClientData) this, (Tcl_CmdDeleteProc *) NULL);

#else

  NAMD_die("Sorry, tclBC is not available; built without TCL.");

#endif

}

ComputeTclBC::~ComputeTclBC ( )

virtual

Definition at line 90 of file ComputeTclBC.C.

                            {
#ifdef NAMD_TCL
  Tcl_DeleteInterp(interp);
#endif
  delete reduction;
}

Member Function Documentation

void ComputeTclBC::doWork ( void  )

virtual

Reimplemented from Compute.

Definition at line 98 of file ComputeTclBC.C.

References ComputeHomePatches::hasPatchZero, SubmitReduction::item(), NAMD_die(), Node::Object(), ComputeHomePatches::patchList, REDUCTION_BC_ENERGY, Node::simParameters, simParams, SubmitReduction::submit(), and SimParameters::tclBCArgs.

                          {

  SimParameters *simParams = Node::Object()->simParameters;
  lattice = &(patchList[0].p->lattice);
  const int step = patchList[0].p->flags.step;
  char cmd[128];

  energy = 0;
  n_atom = -1;  // set initial flags for iteration by nextatom

#ifdef NAMD_TCL
  sprintf(cmd,"calcforces %d %d %s",step,hasPatchZero,simParams->tclBCArgs);
  int code = Tcl_Eval(interp,cmd);
  if (code != TCL_OK) {
    const char *errorInfo = Tcl_GetVar(interp,"errorInfo",0);
    NAMD_die(errorInfo ? errorInfo : "Unknown Tcl error");
  }
  if (n_atom != -2) {
    NAMD_die("tclBCScript failed to call nextatom until failure");
  }
#endif

  reduction->item(REDUCTION_BC_ENERGY) += energy;
  reduction->submit();

}

---

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

• ComputeTclBC.h
• ComputeTclBC.C