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#define _LARGEFILE_SOURCE64 |
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#define _FILE_OFFSET_BITS 64 |
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#include <string.h> |
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indexArray.push_back(make_pair(i, atoms[i]->getGlobalIndex())); |
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sort(indexArray.begin(), indexArray.end(), indexSortingCriterion); |
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//for (int i = 0; i < mpiSim->getMyNlocal(); i++) { |
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// printf("node %d has global %d at local %d\n", worldRank, indexArray[i].second, indexArray[i].first); |
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//} |
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} |
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#endif |
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int nAtoms = entry_plug->n_atoms; |
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#endif //is_mpi |
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< |
double q[4]; |
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> |
double q[4], ji[3]; |
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DirectionalAtom* dAtom; |
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Atom** atoms = entry_plug->atoms; |
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double pos[3], vel[3]; |
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dAtom = (DirectionalAtom *)atoms[i]; |
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dAtom->getQ( q ); |
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dAtom->getJ( ji ); |
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sprintf( tempBuffer, |
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"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
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q[1], |
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q[2], |
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q[3], |
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< |
dAtom->getJx(), |
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< |
dAtom->getJy(), |
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< |
dAtom->getJz()); |
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> |
ji[0], |
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> |
ji[1], |
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> |
ji[2]); |
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strcat( writeLine, tempBuffer ); |
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} |
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else |
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haveError = 0; |
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which_atom = i; |
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//local_index = -1; |
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|
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//for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
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// if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
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//} |
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//if (local_index != -1) { |
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local_index = indexArray[currentIndex].first; |
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if (which_atom == indexArray[currentIndex].second) { |
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dAtom = (DirectionalAtom *)atoms[local_index]; |
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dAtom->getQ( q ); |
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dAtom->getJ( ji ); |
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for (int j = 0; j < 6 ; j++) |
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atomData13[j] = atomData6[j]; |
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atomData13[8] = q[2]; |
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atomData13[9] = q[3]; |
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< |
atomData13[10] = dAtom->getJx(); |
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< |
atomData13[11] = dAtom->getJy(); |
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< |
atomData13[12] = dAtom->getJz(); |
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> |
atomData13[10] = ji[0]; |
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> |
atomData13[11] = ji[1]; |
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> |
atomData13[12] = ji[2]; |
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} |
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} else { |
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} |
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which_atom = i; |
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//local_index = -1; |
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| 536 |
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//for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
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// if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
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//} |
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| 540 |
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//if (local_index != -1) { |
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local_index = indexArray[currentIndex].first; |
| 525 |
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| 526 |
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if (which_atom == indexArray[currentIndex].second) { |
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| 547 |
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dAtom = (DirectionalAtom *)atoms[local_index]; |
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dAtom->getQ( q ); |
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+ |
dAtom->getJ( ji ); |
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for (int j = 0; j < 6 ; j++) |
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atomData13[j] = atomData6[j]; |
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atomData13[8] = q[2]; |
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atomData13[9] = q[3]; |
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< |
atomData13[10] = dAtom->getJx(); |
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< |
atomData13[11] = dAtom->getJy(); |
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< |
atomData13[12] = dAtom->getJz(); |
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> |
atomData13[10] = ji[0]; |
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> |
atomData13[11] = ji[1]; |
| 561 |
> |
atomData13[12] = ji[2]; |
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} |
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} else { |
