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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 __C |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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#include "utils/simError.h" |
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namespace oopse { |
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} |
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double shortRangePotential = 0.0; |
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double bondPotential = 0.0; |
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double bendPotential = 0.0; |
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double torsionPotential = 0.0; |
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for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { |
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shortRangePotential += mol->getPotential(); |
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} |
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for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) { |
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bondPotential += bond->getPotential(); |
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} |
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for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) { |
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bendPotential += bend->getPotential(); |
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} |
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|
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for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) { |
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torsionPotential += torsion->getPotential(); |
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} |
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|
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} |
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double shortRangePotential = bondPotential + bendPotential + torsionPotential; |
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Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
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curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential; |
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curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential; |
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curSnapshot->statData[Stats::BEND_POTENTIAL] = bendPotential; |
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curSnapshot->statData[Stats::DIHEDRAL_POTENTIAL] = torsionPotential; |
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} |
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void ForceManager::calcLongRangeInteraction(bool needPotential, bool needStress) { |
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CutoffGroup* cg; |
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Vector3d com; |
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std::vector<Vector3d> rcGroup; |
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if(info_->getNCutoffGroups() > 0){ |
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if(info_->getNCutoffGroups() > 0){ |
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for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { |
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for(cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) { |
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cg->getCOM(com); |
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} |
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//initialize data before passing to fortran |
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double longRangePotential = 0.0; |
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double longRangePotential[LR_POT_TYPES]; |
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double lrPot = 0.0; |
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|
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Mat3x3d tau; |
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short int passedCalcPot = needPotential; |
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short int passedCalcStress = needStress; |
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int isError = 0; |
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for (int i=0; i<LR_POT_TYPES;i++){ |
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longRangePotential[i]=0.0; //Initialize array |
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} |
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doForceLoop( pos, |
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rc, |
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A, |
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frc, |
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trq, |
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tau.getArrayPointer(), |
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&longRangePotential, |
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longRangePotential, |
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&passedCalcPot, |
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&passedCalcStress, |
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&isError ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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for (int i=0; i<LR_POT_TYPES;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] = longRangePotential; |
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curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot; |
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// curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential; |
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curSnapshot->statData.setTau(tau); |
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} |
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