#include <ComputeExt.h>
Inheritance diagram for ComputeExt:
Public Member Functions | |
| ComputeExt (ComputeID c) | |
| virtual | ~ComputeExt () |
| void | doWork () |
| void | saveResults (ExtForceMsg *) |
|
|
Definition at line 91 of file ComputeExt.C. References ReductionMgr::Object(), REDUCTIONS_BASIC, and ReductionMgr::willSubmit(). 00091 : 00092 ComputeHomePatches(c) 00093 { 00094 CProxy_ComputeExtMgr::ckLocalBranch( 00095 CkpvAccess(BOCclass_group).computeExtMgr)->setCompute(this); 00096 00097 reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC); 00098 00099 }
|
|
|
Definition at line 101 of file ComputeExt.C. 00102 {
00103 }
|
|
|
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, CompAtom::position, ComputeExtAtom::position, ExtCoordMsg::sourceNode, and SubmitReduction::submit(). 00106 {
00107 ResizeArrayIter<PatchElem> ap(patchList);
00108
00109 #if 0
00110 // Skip computations if nothing to do.
00111 if ( ! patchList[0].p->flags.doFullElectrostatics )
00112 {
00113 for (ap = ap.begin(); ap != ap.end(); ap++) {
00114 CompAtom *x = (*ap).positionBox->open();
00115 Results *r = (*ap).forceBox->open();
00116 (*ap).positionBox->close(&x);
00117 (*ap).forceBox->close(&r);
00118 }
00119 reduction->submit();
00120 return;
00121 }
00122 #endif
00123
00124 // allocate message
00125 int numLocalAtoms = 0;
00126 for (ap = ap.begin(); ap != ap.end(); ap++) {
00127 numLocalAtoms += (*ap).p->getNumAtoms();
00128 }
00129
00130 ExtCoordMsg *msg = new (numLocalAtoms, 0) ExtCoordMsg;
00131 msg->sourceNode = CkMyPe();
00132 msg->numAtoms = numLocalAtoms;
00133 msg->lattice = patchList[0].p->flags.lattice;
00134 ComputeExtAtom *data_ptr = msg->coord;
00135
00136 // get positions
00137 for (ap = ap.begin(); ap != ap.end(); ap++) {
00138 CompAtom *x = (*ap).positionBox->open();
00139 CompAtomExt *xExt = (*ap).p->getCompAtomExtInfo();
00140 #if 0
00141 if ( patchList[0].p->flags.doMolly ) {
00142 (*ap).positionBox->close(&x);
00143 x = (*ap).avgPositionBox->open();
00144 }
00145 #endif
00146 int numAtoms = (*ap).p->getNumAtoms();
00147
00148 for(int i=0; i<numAtoms; ++i)
00149 {
00150 data_ptr->position = x[i].position;
00151 data_ptr->charge = x[i].charge;
00152 data_ptr->id = xExt[i].id;
00153 ++data_ptr;
00154 }
00155
00156 #if 0
00157 if ( patchList[0].p->flags.doMolly ) { (*ap).avgPositionBox->close(&x); }
00158 else { (*ap).positionBox->close(&x); }
00159 #endif
00160 (*ap).positionBox->close(&x);
00161 }
00162
00163 CProxy_ComputeExtMgr extProxy(CkpvAccess(BOCclass_group).computeExtMgr);
00164 extProxy[0].recvCoord(msg);
00165
00166 }
|
|
|
Definition at line 298 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(). 00299 {
00300 ResizeArrayIter<PatchElem> ap(patchList);
00301
00302 ExtForce *results_ptr = msg->force;
00303
00304 // add in forces
00305 for (ap = ap.begin(); ap != ap.end(); ap++) {
00306 Results *r = (*ap).forceBox->open();
00307 Force *f = r->f[Results::normal];
00308 int numAtoms = (*ap).p->getNumAtoms();
00309
00310 int replace = 0;
00311 ExtForce *replacementForces = results_ptr;
00312 for(int i=0; i<numAtoms; ++i) {
00313 if ( results_ptr->replace ) replace = 1;
00314 else f[i] += results_ptr->force;
00315 ++results_ptr;
00316 }
00317 if ( replace ) (*ap).p->replaceForces(replacementForces);
00318
00319 (*ap).forceBox->close(&r);
00320 }
00321
00322 reduction->item(REDUCTION_MISC_ENERGY) += msg->energy;
00323 reduction->item(REDUCTION_VIRIAL_NORMAL_XX) += msg->virial[0][0];
00324 reduction->item(REDUCTION_VIRIAL_NORMAL_XY) += msg->virial[0][1];
00325 reduction->item(REDUCTION_VIRIAL_NORMAL_XZ) += msg->virial[0][2];
00326 reduction->item(REDUCTION_VIRIAL_NORMAL_YX) += msg->virial[1][0];
00327 reduction->item(REDUCTION_VIRIAL_NORMAL_YY) += msg->virial[1][1];
00328 reduction->item(REDUCTION_VIRIAL_NORMAL_YZ) += msg->virial[1][2];
00329 reduction->item(REDUCTION_VIRIAL_NORMAL_ZX) += msg->virial[2][0];
00330 reduction->item(REDUCTION_VIRIAL_NORMAL_ZY) += msg->virial[2][1];
00331 reduction->item(REDUCTION_VIRIAL_NORMAL_ZZ) += msg->virial[2][2];
00332 reduction->submit();
00333 }
|
1.3.9.1