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#include "brains/ForceManager.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "UseTheForce/doForces_interface.h" |
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#define __OPENMD_C |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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#include "utils/simError.h" |
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#include "primitives/Bond.hpp" |
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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 "nonbonded/NonBondedInteraction.hpp" |
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#include "parallel/ForceMatrixDecomposition.hpp" |
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//#include "parallel/ForceSerialDecomposition.hpp" |
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using namespace std; |
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namespace OpenMD { |
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} |
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//initialize data before passing to fortran |
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RealType longRangePotential[LR_POT_TYPES]; |
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RealType longRangePotential[N_INTERACTION_FAMILIES]; |
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RealType lrPot = 0.0; |
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int isError = 0; |
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for (int i=0; i<LR_POT_TYPES;i++){ |
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// dangerous to iterate over enums, but we'll live on the edge: |
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for (int i = NO_FAMILY; i != N_INTERACTION_FAMILIES; ++i){ |
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longRangePotential[i]=0.0; //Initialize array |
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} |
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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; |
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< |
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); |
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> |
tau -= outProduct( *(idat.d), fg); |
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} |
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for (vector<int>::iterator ia = atomListRow.begin(); |
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} |
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} |
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< |
for (int i=0; i<LR_POT_TYPES;i++){ |
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> |
// dangerous to iterate over enums, but we'll live on the edge: |
| 469 |
> |
for (int i = NO_FAMILY; i != N_INTERACTION_FAMILIES; ++i){ |
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lrPot += longRangePotential[i]; //Quick hack |
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} |
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//store the tau and long range potential |
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curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot; |
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< |
curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT]; |
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< |
curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_POT]; |
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> |
curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VANDERWAALS_FAMILY]; |
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> |
curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_FAMILY]; |
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} |
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