ComputeTclBC Class Reference

#include <ComputeTclBC.h>

Inheritance diagram for ComputeTclBC:

List of all members.

Public Member Functions
	ComputeTclBC (ComputeID c)
virtual	~ComputeTclBC ()
void	doWork ()

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Detailed Description

Definition at line 23 of file ComputeTclBC.h.

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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< Elem >::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;
}

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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();

}

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

• ComputeTclBC.h
• ComputeTclBC.C