ComputeExt Class Reference

#include <ComputeExt.h>

Inheritance diagram for ComputeExt:

List of all members.

Public Member Functions
	ComputeExt (ComputeID c)
virtual	~ComputeExt ()
void	doWork ()
void	saveResults (ExtForceMsg *)

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Detailed Description

Definition at line 17 of file ComputeExt.h.

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Constructor & Destructor Documentation

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

(

)

[virtual]

Definition at line 101 of file ComputeExt.C.

{
}

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Member Function Documentation

void ComputeExt::doWork

(

void

)

[virtual]

Reimplemented from Compute.

Definition at line 105 of file ComputeExt.C.

References ResizeArrayIter< T >::begin(), CompAtom::charge, ComputeExtAtom::charge, ExtCoordMsg::coord, ResizeArrayIter< T >::end(), CompAtomExt::id, ComputeExtAtom::id, ExtCoordMsg::lattice, ExtCoordMsg::numAtoms, ComputeHomePatches::patchList, CompAtom::position, ComputeExtAtom::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);

}

void ComputeExt::saveResults

(

ExtForceMsg *

msg

)

Definition at line 298 of file ComputeExt.C.

References ResizeArrayIter< T >::begin(), ResizeArrayIter< T >::end(), ExtForceMsg::energy, Results::f, ExtForce::force, ExtForceMsg::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