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#include "primitives/Bend.hpp" |
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namespace oopse { |
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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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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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> |
*/ |
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void ForceManager::calcForces(bool needPotential, bool needStress) { |
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if (!info_->isFortranInitialized()) { |
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postCalculation(); |
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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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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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} |
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void ForceManager::preCalculation() { |
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bondPotential += bond->getPotential(); |
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} |
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//int i =0; |
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for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) { |
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//std::cout << i++ << "\t"; |
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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(); |
