#include <ComputeExt.h>
Inheritance diagram for ComputeExt:
Public Member Functions | |
| ComputeExt (ComputeID c) | |
| virtual | ~ComputeExt () |
| void | doWork () |
| void | saveResults (ExtForceMsg *) |
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Definition at line 85 of file ComputeExt.C. References ReductionMgr::Object(), REDUCTIONS_BASIC, and ReductionMgr::willSubmit(). 00085 : 00086 ComputeHomePatches(c) 00087 { 00088 CProxy_ComputeExtMgr::ckLocalBranch( 00089 CkpvAccess(BOCclass_group).computeExtMgr)->setCompute(this); 00090 00091 reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC); 00092 00093 }
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Definition at line 95 of file ComputeExt.C. 00096 {
00097 }
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Reimplemented from Compute. Definition at line 99 of file ComputeExt.C. References ResizeArrayIter< T >::begin(), ExtCoordMsg::coord, ResizeArrayIter< T >::end(), ExtCoordMsg::lattice, ExtCoordMsg::numAtoms, ExtCoordMsg::sourceNode, and SubmitReduction::submit(). 00100 {
00101 ResizeArrayIter<PatchElem> ap(patchList);
00102
00103 #if 0
00104 // Skip computations if nothing to do.
00105 if ( ! patchList[0].p->flags.doFullElectrostatics )
00106 {
00107 for (ap = ap.begin(); ap != ap.end(); ap++) {
00108 CompAtom *x = (*ap).positionBox->open();
00109 Results *r = (*ap).forceBox->open();
00110 (*ap).positionBox->close(&x);
00111 (*ap).forceBox->close(&r);
00112 }
00113 reduction->submit();
00114 return;
00115 }
00116 #endif
00117
00118 // allocate message
00119 int numLocalAtoms = 0;
00120 for (ap = ap.begin(); ap != ap.end(); ap++) {
00121 numLocalAtoms += (*ap).p->getNumAtoms();
00122 }
00123
00124 ExtCoordMsg *msg = new (numLocalAtoms, 0) ExtCoordMsg;
00125 msg->sourceNode = CkMyPe();
00126 msg->numAtoms = numLocalAtoms;
00127 msg->lattice = patchList[0].p->flags.lattice;
00128 CompAtom *data_ptr = msg->coord;
00129
00130 // get positions
00131 for (ap = ap.begin(); ap != ap.end(); ap++) {
00132 CompAtom *x = (*ap).positionBox->open();
00133 #if 0
00134 if ( patchList[0].p->flags.doMolly ) {
00135 (*ap).positionBox->close(&x);
00136 x = (*ap).avgPositionBox->open();
00137 }
00138 #endif
00139 int numAtoms = (*ap).p->getNumAtoms();
00140
00141 for(int i=0; i<numAtoms; ++i)
00142 {
00143 *data_ptr = x[i];
00144 ++data_ptr;
00145 }
00146
00147 #if 0
00148 if ( patchList[0].p->flags.doMolly ) { (*ap).avgPositionBox->close(&x); }
00149 else { (*ap).positionBox->close(&x); }
00150 #endif
00151 (*ap).positionBox->close(&x);
00152 }
00153
00154 CProxy_ComputeExtMgr extProxy(CkpvAccess(BOCclass_group).computeExtMgr);
00155 #if CHARM_VERSION > 050402
00156 extProxy[0].recvCoord(msg);
00157 #else
00158 extProxy.recvCoord(msg,0);
00159 #endif
00160
00161 }
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Definition at line 297 of file ComputeExt.C. References ResizeArrayIter< T >::begin(), ResizeArrayIter< T >::end(), ExtForceMsg::energy, Results::f, ExtForce::force, Force, ExtForceMsg::force, SubmitReduction::item(), REDUCTION_MISC_ENERGY, ExtForce::replace, SubmitReduction::submit(), and ExtForceMsg::virial. Referenced by ComputeExtMgr::recvForce(). 00298 {
00299 ResizeArrayIter<PatchElem> ap(patchList);
00300
00301 ExtForce *results_ptr = msg->force;
00302
00303 // add in forces
00304 for (ap = ap.begin(); ap != ap.end(); ap++) {
00305 Results *r = (*ap).forceBox->open();
00306 Force *f = r->f[Results::normal];
00307 int numAtoms = (*ap).p->getNumAtoms();
00308
00309 int replace = 0;
00310 ExtForce *replacementForces = results_ptr;
00311 for(int i=0; i<numAtoms; ++i) {
00312 if ( results_ptr->replace ) replace = 1;
00313 else f[i] += results_ptr->force;
00314 ++results_ptr;
00315 }
00316 if ( replace ) (*ap).p->replaceForces(replacementForces);
00317
00318 (*ap).forceBox->close(&r);
00319 }
00320
00321 reduction->item(REDUCTION_MISC_ENERGY) += msg->energy;
00322 reduction->item(REDUCTION_VIRIAL_NORMAL_XX) += msg->virial[0][0];
00323 reduction->item(REDUCTION_VIRIAL_NORMAL_XY) += msg->virial[0][1];
00324 reduction->item(REDUCTION_VIRIAL_NORMAL_XZ) += msg->virial[0][2];
00325 reduction->item(REDUCTION_VIRIAL_NORMAL_YX) += msg->virial[1][0];
00326 reduction->item(REDUCTION_VIRIAL_NORMAL_YY) += msg->virial[1][1];
00327 reduction->item(REDUCTION_VIRIAL_NORMAL_YZ) += msg->virial[1][2];
00328 reduction->item(REDUCTION_VIRIAL_NORMAL_ZX) += msg->virial[2][0];
00329 reduction->item(REDUCTION_VIRIAL_NORMAL_ZY) += msg->virial[2][1];
00330 reduction->item(REDUCTION_VIRIAL_NORMAL_ZZ) += msg->virial[2][2];
00331 reduction->submit();
00332 }
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1.3.9.1