ComputeExt Class Reference

#include <ComputeExt.h>

Inheritance diagram for ComputeExt:

Public Member Functions
	ComputeExt (ComputeID c)
virtual	~ComputeExt ()
void	doWork ()
void	saveResults (ExtForceMsg *)
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 17 of file ComputeExt.h.

Constructor & Destructor Documentation

ComputeExt()

ComputeExt::ComputeExt

(

ComputeID

c

)

Definition at line 91 of file ComputeExt.C.

References ReductionMgr::Object(), REDUCTIONS_BASIC, and ReductionMgr::willSubmit().

                                  :
  ComputeHomePatches(c)
{
  CProxy_ComputeExtMgr::ckLocalBranch(
        CkpvAccess(BOCclass_group).computeExtMgr)->setCompute(this);

  reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC);

}

~ComputeExt()

ComputeExt::~ComputeExt ( )

virtual

Definition at line 101 of file ComputeExt.C.

{
}

Member Function Documentation

doWork()

void ComputeExt::doWork ( void  )

virtual

Reimplemented from Compute.

Definition at line 105 of file ComputeExt.C.

References ResizeArrayIter< T >::begin(), ComputeExtAtom::charge, CompAtom::charge, ExtCoordMsg::coord, ResizeArrayIter< T >::end(), ComputeExtAtom::id, CompAtomExt::id, ExtCoordMsg::lattice, ExtCoordMsg::numAtoms, ComputeHomePatches::patchList, ComputeExtAtom::position, CompAtom::position, ExtCoordMsg::sourceNode, and SubmitReduction::submit().

{
  ResizeArrayIter<PatchElem> ap(patchList);

#if 0
  // Skip computations if nothing to do.
  if ( ! patchList[0].p->flags.doFullElectrostatics )
  {
    for (ap = ap.begin(); ap != ap.end(); ap++) {
      CompAtom *x = (*ap).positionBox->open();
      Results *r = (*ap).forceBox->open();
      (*ap).positionBox->close(&x);
      (*ap).forceBox->close(&r);
    }
    reduction->submit();
    return;
  }
#endif

  // allocate message
  int numLocalAtoms = 0;
  for (ap = ap.begin(); ap != ap.end(); ap++) {
    numLocalAtoms += (*ap).p->getNumAtoms();
  }

  ExtCoordMsg *msg = new (numLocalAtoms, 0) ExtCoordMsg;
  msg->sourceNode = CkMyPe();
  msg->numAtoms = numLocalAtoms;
  msg->lattice = patchList[0].p->flags.lattice;
  ComputeExtAtom *data_ptr = msg->coord;

  // get positions
  for (ap = ap.begin(); ap != ap.end(); ap++) {
    CompAtom *x = (*ap).positionBox->open();
    CompAtomExt *xExt = (*ap).p->getCompAtomExtInfo();
#if 0
    if ( patchList[0].p->flags.doMolly ) {
      (*ap).positionBox->close(&x);
      x = (*ap).avgPositionBox->open();
    }
#endif
    int numAtoms = (*ap).p->getNumAtoms();

    for(int i=0; i<numAtoms; ++i)
    {
      data_ptr->position = x[i].position;
      data_ptr->charge = x[i].charge;
      data_ptr->id = xExt[i].id;
      ++data_ptr;
    }

#if 0
    if ( patchList[0].p->flags.doMolly ) { (*ap).avgPositionBox->close(&x); }
    else { (*ap).positionBox->close(&x); }
#endif
    (*ap).positionBox->close(&x);
  }

  CProxy_ComputeExtMgr extProxy(CkpvAccess(BOCclass_group).computeExtMgr);
  extProxy[0].recvCoord(msg);

}

saveResults()

void ComputeExt::saveResults

(

ExtForceMsg *

msg

)

Definition at line 298 of file ComputeExt.C.

References ResizeArrayIter< T >::begin(), ResizeArrayIter< T >::end(), ExtForceMsg::energy, Results::f, ExtForceMsg::force, ExtForce::force, SubmitReduction::item(), Results::normal, ComputeHomePatches::patchList, REDUCTION_MISC_ENERGY, ExtForce::replace, SubmitReduction::submit(), and ExtForceMsg::virial.

Referenced by ComputeExtMgr::recvForce().

{
  ResizeArrayIter<PatchElem> ap(patchList);

  ExtForce *results_ptr = msg->force;

  // add in forces
  for (ap = ap.begin(); ap != ap.end(); ap++) {
    Results *r = (*ap).forceBox->open();
    Force *f = r->f[Results::normal];
    int numAtoms = (*ap).p->getNumAtoms();

    int replace = 0;
    ExtForce *replacementForces = results_ptr;
    for(int i=0; i<numAtoms; ++i) {
      if ( results_ptr->replace ) replace = 1;
      else f[i] += results_ptr->force;
      ++results_ptr;
    }
    if ( replace ) (*ap).p->replaceForces(replacementForces);
  
      (*ap).forceBox->close(&r);
    }

    reduction->item(REDUCTION_MISC_ENERGY) += msg->energy;
    reduction->item(REDUCTION_VIRIAL_NORMAL_XX) += msg->virial[0][0];
    reduction->item(REDUCTION_VIRIAL_NORMAL_XY) += msg->virial[0][1];
    reduction->item(REDUCTION_VIRIAL_NORMAL_XZ) += msg->virial[0][2];
    reduction->item(REDUCTION_VIRIAL_NORMAL_YX) += msg->virial[1][0];
    reduction->item(REDUCTION_VIRIAL_NORMAL_YY) += msg->virial[1][1];
    reduction->item(REDUCTION_VIRIAL_NORMAL_YZ) += msg->virial[1][2];
    reduction->item(REDUCTION_VIRIAL_NORMAL_ZX) += msg->virial[2][0];
    reduction->item(REDUCTION_VIRIAL_NORMAL_ZY) += msg->virial[2][1];
    reduction->item(REDUCTION_VIRIAL_NORMAL_ZZ) += msg->virial[2][2];
    reduction->submit();
}

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

• ComputeExt.h
• ComputeExt.C