--- trunk/src/brains/ForceManager.cpp 2005/11/30 21:00:39 769 +++ trunk/src/brains/ForceManager.cpp 2005/12/02 15:38:03 770 @@ -57,6 +57,7 @@ namespace oopse { #include "primitives/Bend.hpp" namespace oopse { +/* struct BendOrderStruct { Bend* bend; BendDataSet dataSet; @@ -73,7 +74,7 @@ namespace oopse { bool TorsionSortFunctor(const TorsionOrderStruct& t1, const TorsionOrderStruct& t2) { return t1.dataSet.deltaV < t2.dataSet.deltaV; } - + */ void ForceManager::calcForces(bool needPotential, bool needStress) { if (!info_->isFortranInitialized()) { @@ -88,6 +89,7 @@ namespace oopse { postCalculation(); +/* std::vector bendOrderStruct; for(std::map::iterator i = bendDataSets.begin(); i != bendDataSets.end(); ++i) { BendOrderStruct tmp; @@ -118,7 +120,7 @@ namespace oopse { std::cout << "atom1=" <getAtomA()->getGlobalIndex() << ",atom2 = "<< torsion->getAtomB()->getGlobalIndex() << ",atom3="<getAtomC()->getGlobalIndex() << ",atom4="<getAtomD()->getGlobalIndex()<< " "; 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 <getPotential(); } - //int i =0; + for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) { - //std::cout << i++ << "\t"; + double angle; bend->calcForce(angle); double currBendPot = bend->getPotential();