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#include "primitives/Bend.hpp" |
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#include "primitives/Torsion.hpp" |
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#include "primitives/Inversion.hpp" |
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#include "parallel/ForceMatrixDecomposition.hpp" |
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#include "nonbonded/NonBondedInteraction.hpp" |
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+ |
#include "parallel/ForceMatrixDecomposition.hpp" |
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using namespace std; |
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namespace OpenMD { |
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rCutSq = groupCutoffMap[gtypes].first; |
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if (rgrpsq < rCutSq) { |
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< |
idat.rcut = groupCutoffMap[gtypes].second; |
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> |
*(idat.rcut) = groupCutoffMap[gtypes].second; |
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if (iLoop == PAIR_LOOP) { |
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vij *= 0.0; |
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fij = V3Zero; |
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} |
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< |
in_switching_region = swfun_->getSwitch(rgrpsq, idat.sw, dswdr, rgrp); |
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> |
in_switching_region = swfun_->getSwitch(rgrpsq, *(idat.sw), dswdr, |
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> |
rgrp); |
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atomListRow = fDecomp_->getAtomsInGroupRow(cg1); |
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atomListColumn = fDecomp_->getAtomsInGroupColumn(cg2); |
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idat = fDecomp_->fillInteractionData(atom1, atom2); |
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if (atomListRow.size() == 1 && atomListColumn.size() == 1) { |
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< |
idat.d = d_grp; |
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< |
idat.r2 = rgrpsq; |
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> |
*(idat.d) = d_grp; |
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> |
*(idat.r2) = rgrpsq; |
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} else { |
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< |
idat.d = fDecomp_->getInteratomicVector(atom1, atom2); |
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< |
curSnapshot->wrapVector(idat.d); |
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< |
idat.r2 = idat.d.lengthSquare(); |
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> |
*(idat.d) = fDecomp_->getInteratomicVector(atom1, atom2); |
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> |
curSnapshot->wrapVector( *(idat.d) ); |
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> |
*(idat.r2) = idat.d->lengthSquare(); |
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} |
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< |
idat.rij = sqrt(idat.r2); |
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> |
*(idat.rij) = sqrt( *(idat.r2) ); |
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if (iLoop == PREPAIR_LOOP) { |
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interactionMan_->doPrePair(idat); |
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} else { |
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interactionMan_->doPair(idat); |
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< |
vij += idat.vpair; |
| 365 |
< |
fij += idat.f1; |
| 366 |
< |
tau -= outProduct(idat.d, idat.f1); |
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> |
vij += *(idat.vpair); |
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> |
fij += *(idat.f1); |
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> |
tau -= outProduct( *(idat.d), *(idat.f1)); |
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} |
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} |
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} |
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fij += fg; |
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if (atomListRow.size() == 1 && atomListColumn.size() == 1) { |
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< |
tau -= outProduct(idat.d, fg); |
| 380 |
> |
tau -= outProduct( *(idat.d), fg); |
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} |
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for (vector<int>::iterator ia = atomListRow.begin(); |
