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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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#define __OOPSE_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/Bend.hpp" |
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#include "primitives/Torsion.hpp" |
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#include "primitives/Inversion.hpp" |
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namespace oopse { |
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void ForceManager::calcForces(bool needPotential, bool needStress) { |
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// forces are zeroed here, before any are accumulated. |
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// NOTE: do not rezero the forces in Fortran. |
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for (mol = info_->beginMolecule(mi); mol != NULL; |
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mol = info_->nextMolecule(mi)) { |
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for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
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atom->zeroForcesAndTorques(); |
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} |
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//change the positions of atoms which belong to the rigidbodies |
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for (rb = mol->beginRigidBody(rbIter); rb != NULL; |
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rb = mol->nextRigidBody(rbIter)) { |
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rb->zeroForcesAndTorques(); |
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} |
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} |
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// Zero out the stress tensor |
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Bond* bond; |
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Bend* bend; |
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Torsion* torsion; |
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Inversion* inversion; |
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SimInfo::MoleculeIterator mi; |
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Molecule::RigidBodyIterator rbIter; |
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Molecule::BondIterator bondIter;; |
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Molecule::BendIterator bendIter; |
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Molecule::TorsionIterator torsionIter; |
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Molecule::InversionIterator inversionIter; |
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RealType bondPotential = 0.0; |
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RealType bendPotential = 0.0; |
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RealType torsionPotential = 0.0; |
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RealType inversionPotential = 0.0; |
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//calculate short range interactions |
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for (mol = info_->beginMolecule(mi); mol != NULL; |
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i->second.prev.potential = i->second.curr.potential; |
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i->second.curr.angle = angle; |
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i->second.curr.potential = currTorsionPot; |
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i->second.deltaV = fabs(i->second.curr.potential - |
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i->second.prev.potential); |
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} |
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} |
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for (inversion = mol->beginInversion(inversionIter); |
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inversion != NULL; |
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inversion = mol->nextInversion(inversionIter)) { |
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RealType angle; |
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inversion->calcForce(angle); |
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RealType currInversionPot = inversion->getPotential(); |
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inversionPotential += inversion->getPotential(); |
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std::map<Inversion*, InversionDataSet>::iterator i = inversionDataSets.find(inversion); |
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if (i == inversionDataSets.end()) { |
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InversionDataSet dataSet; |
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dataSet.prev.angle = dataSet.curr.angle = angle; |
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dataSet.prev.potential = dataSet.curr.potential = currInversionPot; |
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dataSet.deltaV = 0.0; |
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inversionDataSets.insert(std::map<Inversion*, InversionDataSet>::value_type(inversion, dataSet)); |
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}else { |
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i->second.prev.angle = i->second.curr.angle; |
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i->second.prev.potential = i->second.curr.potential; |
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i->second.curr.angle = angle; |
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i->second.curr.potential = currInversionPot; |
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i->second.deltaV = fabs(i->second.curr.potential - |
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i->second.prev.potential); |
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} |
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} |
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RealType shortRangePotential = bondPotential + bendPotential + |
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torsionPotential; |
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torsionPotential + inversionPotential; |
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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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curSnapshot->statData[Stats::INVERSION_POTENTIAL] = inversionPotential; |
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} |
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RealType* A; |
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RealType* electroFrame; |
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RealType* rc; |
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RealType* particlePot; |
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//get current snapshot from SimInfo |
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curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
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trq = config->getArrayPointer(DataStorage::dslTorque); |
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A = config->getArrayPointer(DataStorage::dslAmat); |
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electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame); |
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particlePot = config->getArrayPointer(DataStorage::dslParticlePot); |
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//calculate the center of mass of cutoff group |
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SimInfo::MoleculeIterator mi; |
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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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electroFrame, |
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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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&passedCalcPot, |
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&passedCalcStress, |
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&isError ); |
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doForceLoop(pos, |
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rc, |
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A, |
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electroFrame, |
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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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particlePot, |
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&passedCalcPot, |
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&passedCalcStress, |
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&isError ); |
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if( isError ){ |
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sprintf( painCave.errMsg, |
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"Error returned from the fortran force calculation.\n" ); |
