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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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#include "primitives/Bend.hpp" |
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#include "primitives/Bend.hpp" |
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namespace oopse { |
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|
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/* |
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struct BendOrderStruct { |
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Bend* bend; |
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BendDataSet dataSet; |
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}; |
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struct TorsionOrderStruct { |
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Torsion* torsion; |
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TorsionDataSet dataSet; |
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}; |
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|
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bool BendSortFunctor(const BendOrderStruct& b1, const BendOrderStruct& b2) { |
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return b1.dataSet.deltaV < b2.dataSet.deltaV; |
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} |
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|
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bool TorsionSortFunctor(const TorsionOrderStruct& t1, const TorsionOrderStruct& t2) { |
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return t1.dataSet.deltaV < t2.dataSet.deltaV; |
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} |
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*/ |
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void ForceManager::calcForces(bool needPotential, bool needStress) { |
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if (!info_->isFortranInitialized()) { |
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calcLongRangeInteraction(needPotential, needStress); |
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postCalculation(); |
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|
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|
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/* |
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std::vector<BendOrderStruct> bendOrderStruct; |
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for(std::map<Bend*, BendDataSet>::iterator i = bendDataSets.begin(); i != bendDataSets.end(); ++i) { |
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BendOrderStruct tmp; |
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tmp.bend= const_cast<Bend*>(i->first); |
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tmp.dataSet = i->second; |
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bendOrderStruct.push_back(tmp); |
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} |
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|
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std::vector<TorsionOrderStruct> torsionOrderStruct; |
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for(std::map<Torsion*, TorsionDataSet>::iterator j = torsionDataSets.begin(); j != torsionDataSets.end(); ++j) { |
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TorsionOrderStruct tmp; |
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tmp.torsion = const_cast<Torsion*>(j->first); |
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tmp.dataSet = j->second; |
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torsionOrderStruct.push_back(tmp); |
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} |
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|
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std::sort(bendOrderStruct.begin(), bendOrderStruct.end(), std::ptr_fun(BendSortFunctor)); |
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std::sort(torsionOrderStruct.begin(), torsionOrderStruct.end(), std::ptr_fun(TorsionSortFunctor)); |
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std::cout << "bend" << std::endl; |
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for (std::vector<BendOrderStruct>::iterator k = bendOrderStruct.begin(); k != bendOrderStruct.end(); ++k) { |
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Bend* bend = k->bend; |
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std::cout << "atom1=" <<bend->getAtomA()->getGlobalIndex() << ",atom2 = "<< bend->getAtomB()->getGlobalIndex() << ",atom3="<<bend->getAtomC()->getGlobalIndex() << " "; |
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std::cout << "deltaV=" << k->dataSet.deltaV << ",p_theta=" << k->dataSet.prev.angle <<",p_pot=" << k->dataSet.prev.potential<< ",c_theta=" << k->dataSet.curr.angle << ", c_pot = " << k->dataSet.curr.potential <<std::endl; |
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} |
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std::cout << "torsio" << std::endl; |
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for (std::vector<TorsionOrderStruct>::iterator l = torsionOrderStruct.begin(); l != torsionOrderStruct.end(); ++l) { |
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Torsion* torsion = l->torsion; |
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std::cout << "atom1=" <<torsion->getAtomA()->getGlobalIndex() << ",atom2 = "<< torsion->getAtomB()->getGlobalIndex() << ",atom3="<<torsion->getAtomC()->getGlobalIndex() << ",atom4="<<torsion->getAtomD()->getGlobalIndex()<< " "; |
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std::cout << "deltaV=" << l->dataSet.deltaV << ",p_theta=" << l->dataSet.prev.angle <<",p_pot=" << l->dataSet.prev.potential<< ",c_theta=" << l->dataSet.curr.angle << ", c_pot = " << l->dataSet.curr.potential <<std::endl; |
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} |
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*/ |
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} |
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void ForceManager::preCalculation() { |
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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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double bondPotential = 0.0; |
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double bendPotential = 0.0; |
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double torsionPotential = 0.0; |
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|
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//calculate short range interactions |
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for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { |
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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; rb = mol->nextRigidBody(rbIter)) { |
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rb->updateAtoms(); |
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rb->updateAtoms(); |
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} |
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for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) { |
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bond->calcForce(); |
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bond->calcForce(); |
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bondPotential += bond->getPotential(); |
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} |
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|
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for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) { |
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bend->calcForce(); |
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|
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double angle; |
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bend->calcForce(angle); |
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double currBendPot = bend->getPotential(); |
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bendPotential += bend->getPotential(); |
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std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend); |
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if (i == bendDataSets.end()) { |
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BendDataSet dataSet; |
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dataSet.prev.angle = dataSet.curr.angle = angle; |
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dataSet.prev.potential = dataSet.curr.potential = currBendPot; |
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dataSet.deltaV = 0.0; |
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bendDataSets.insert(std::map<Bend*, BendDataSet>::value_type(bend, 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 = currBendPot; |
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i->second.deltaV = fabs(i->second.curr.potential - i->second.prev.potential); |
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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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torsion->calcForce(); |
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double angle; |
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torsion->calcForce(angle); |
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double currTorsionPot = torsion->getPotential(); |
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torsionPotential += torsion->getPotential(); |
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std::map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion); |
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if (i == torsionDataSets.end()) { |
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TorsionDataSet dataSet; |
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dataSet.prev.angle = dataSet.curr.angle = angle; |
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dataSet.prev.potential = dataSet.curr.potential = currTorsionPot; |
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dataSet.deltaV = 0.0; |
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torsionDataSets.insert(std::map<Torsion*, TorsionDataSet>::value_type(torsion, 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 = currTorsionPot; |
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i->second.deltaV = fabs(i->second.curr.potential - i->second.prev.potential); |
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} |
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} |
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|
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} |
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double shortRangePotential = 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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|
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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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} |
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void ForceManager::calcLongRangeInteraction(bool needPotential, bool needStress) { |
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longRangePotential[i]=0.0; //Initialize array |
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} |
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|
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|
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– |
|
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doForceLoop( pos, |
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rc, |
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A, |
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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::LONG_RANGE_POTENTIAL] = longRangePotential; |
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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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|
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curSnapshot->statData.setTau(tau); |
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} |
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