ComputeGBISser Class Reference

#include <ComputeGBISser.h>

Inheritance diagram for ComputeGBISser:

List of all members.

Public Member Functions
	ComputeGBISser (ComputeID c)
virtual	~ComputeGBISser ()
void	doWork ()
void	saveResults (GBISForceMsg *)

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Detailed Description

Definition at line 25 of file ComputeGBISser.h.

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Constructor & Destructor Documentation

ComputeGBISser::ComputeGBISser

(

ComputeID

c

)

Definition at line 232 of file ComputeGBISser.C.

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

                                          :
  ComputeHomePatches(c)
{
  CProxy_ComputeGBISserMgr::ckLocalBranch(
    CkpvAccess(BOCclass_group).computeGBISserMgr)->setCompute(this);

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

}

ComputeGBISser::~ComputeGBISser

(

)

[virtual]

Definition at line 242 of file ComputeGBISser.C.

{
}

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Member Function Documentation

void ComputeGBISser::doWork

(

void

)

[virtual]

Reimplemented from Compute.

Definition at line 905 of file ComputeGBISser.C.

References atoms, ResizeArrayIter< T >::begin(), CompAtom::charge, ComputeGBISAtom::charge, GBISCoordMsg::coord, SimParameters::coulomb_radius_offset, GBISCoordMsg::doSlow, ResizeArrayIter< T >::end(), CompAtomExt::id, ComputeGBISAtom::id, ComputeGBISAtom::mass, MassToRadius(), MassToScreen(), GBISCoordMsg::numAtoms, Node::Object(), ComputeHomePatches::patchList, CompAtom::position, ComputeGBISAtom::position, ComputeGBISAtom::rho, ComputeGBISAtom::rho0, ComputeGBISAtom::rhos, Compute::sequence(), GBISCoordMsg::sequence, Node::simParameters, GBISCoordMsg::sourceNode, SubmitReduction::submit(), CompAtom::vdwType, and ComputeGBISAtom::vdwType.

{
  //printf("GBIS doWork()\n");
  ResizeArrayIter<PatchElem> ap(patchList);

#if 1
 // Skip computations if nothing to do.
 if ( ! patchList[0].p->flags.doNonbonded )
 {
   for (ap = ap.begin(); ap != ap.end(); ap++) {
     CompAtom *x = (*ap).positionBox->open();
     //CkPrintf("GBIS%i: ComputeGBIS(%i)::doWork() openedForceBox",CkMyPe(),cid);
     Results *r = (*ap).forceBox->open();
     (*ap).positionBox->close(&x);
     //CkPrintf("GBIS%i: ComputeGBIS(%i)::doWork() closedForceBox",CkMyPe(),cid);
     (*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();
  }

  GBISCoordMsg *msg = new (numLocalAtoms, 0) GBISCoordMsg;
  msg->sourceNode = CkMyPe();
  msg->numAtoms = numLocalAtoms;
  ComputeGBISAtom *data_ptr = msg->coord;
  SimParameters *simParams = Node::Object()->simParameters;
  msg->doSlow = patchList[0].p->flags.doFullElectrostatics;
  //CkPrintf("SERIAL SLOW %i\n",msg->doSlow);
  msg->sequence = sequence();

  // get positions
  for (ap = ap.begin(); ap != ap.end(); ap++) {
    FullAtomList &atoms = (*ap).p->getAtomList();
    CompAtom *x = (*ap).positionBox->open();
    CompAtomExt *xExt = (*ap).p->getCompAtomExtInfo();
    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->mass = atoms[i].mass;
      data_ptr->id = xExt[i].id;
      data_ptr->rho = MassToRadius(data_ptr->mass);
      SimParameters *simParams = Node::Object()->simParameters;
      data_ptr->rho0 = data_ptr->rho - simParams->coulomb_radius_offset;
      data_ptr->rhos = data_ptr->rho0 * MassToScreen(data_ptr->mass);
      data_ptr->vdwType = x[i].vdwType;
      ++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_ComputeGBISserMgr gbisProxy(CkpvAccess(BOCclass_group).computeGBISserMgr);
  gbisProxy[0].recvCoord(msg);

}

void ComputeGBISser::saveResults

(

GBISForceMsg *

msg

)

Definition at line 869 of file ComputeGBISser.C.

References ResizeArrayIter< T >::begin(), ResizeArrayIter< T >::end(), Results::f, ExtForce::force, GBISForceMsg::force, GBISForceMsg::gbInterEnergy, GBISForceMsg::gbSelfEnergy, SubmitReduction::item(), Results::nbond, ComputeHomePatches::patchList, REDUCTION_ELECT_ENERGY, Results::slow, GBISForceMsg::slowForce, and SubmitReduction::submit().

Referenced by ComputeGBISserMgr::recvForce().

                                                  {
  //printf("GBIS saveResults()\n");
  ResizeArrayIter<PatchElem> ap(patchList);

  ExtForce *results_ptr = msg->force;
  ExtForce *results_ptr_slow = msg->slowForce;

  // add in forces
  for (ap = ap.begin(); ap != ap.end(); ap++) {
    //CkPrintf("GBIS%i: ComputeGBIS(%i)::saveResults() openedForceBox",CkMyPe(),cid);
    Results *r = (*ap).forceBox->open();
    Force *f = r->f[Results::nbond];
    Force *sf = r->f[Results::slow];
    int numAtoms = (*ap).p->getNumAtoms();

    for(int i=0; i<numAtoms; ++i) {
      f[i] += results_ptr->force;
      sf[i] += results_ptr_slow->force;
    //CkPrintf("GBIS%i: slow[%i] = % e\n",CkMyPe(),i,sf[i].x);
      ++results_ptr;
      ++results_ptr_slow;
    }
    //CkPrintf("GBIS%i: ComputeGBIS(%i)::saveResults() closedForceBox",CkMyPe(),cid);
    (*ap).forceBox->close(&r);
  }

    //reduction->item(REDUCTION_ELECT_ENERGY) += msg->coulEnergy;
    reduction->item(REDUCTION_ELECT_ENERGY) += msg->gbInterEnergy;
    reduction->item(REDUCTION_ELECT_ENERGY) += msg->gbSelfEnergy;
    //CkPrintf("energies= % e, % e, % e\n",msg->coulEnergy, msg->gbInterEnergy, msg->gbSelfEnergy);
    reduction->submit();
}

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

• ComputeGBISser.h
• ComputeGBISser.C