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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 749 by tim, Wed Nov 16 23:10:02 2005 UTC vs.
Revision 776 by gezelter, Fri Dec 2 20:10:49 2005 UTC

# Line 57 | Line 57 | namespace oopse {
57   #include "primitives/Bend.hpp"
58   namespace oopse {
59  
60 + /*
61    struct BendOrderStruct {
62      Bend* bend;
63      BendDataSet dataSet;
# Line 73 | Line 74 | namespace oopse {
74    bool  TorsionSortFunctor(const TorsionOrderStruct& t1, const TorsionOrderStruct& t2) {
75      return t1.dataSet.deltaV < t2.dataSet.deltaV;
76    }
77 <  
77 >  */
78    void ForceManager::calcForces(bool needPotential, bool needStress) {
79  
80      if (!info_->isFortranInitialized()) {
# Line 88 | Line 89 | namespace oopse {
89  
90      postCalculation();
91  
92 + /*
93      std::vector<BendOrderStruct> bendOrderStruct;
94      for(std::map<Bend*, BendDataSet>::iterator i = bendDataSets.begin(); i != bendDataSets.end(); ++i) {
95          BendOrderStruct tmp;
# Line 106 | Line 108 | namespace oopse {
108      
109      std::sort(bendOrderStruct.begin(), bendOrderStruct.end(), std::ptr_fun(BendSortFunctor));
110      std::sort(torsionOrderStruct.begin(), torsionOrderStruct.end(), std::ptr_fun(TorsionSortFunctor));
109 –    std::cout << "bend" << std::endl;
111      for (std::vector<BendOrderStruct>::iterator k = bendOrderStruct.begin(); k != bendOrderStruct.end(); ++k) {
112          Bend* bend = k->bend;
113 <        std::cout << "atom1=" <<bend->getAtomA()->getGlobalIndex() << ",atom2 = "<< bend->getAtomB()->getGlobalIndex() << ",atom3="<<bend->getAtomC()->getGlobalIndex() << " ";
113 >        std::cout << "Bend: atom1=" <<bend->getAtomA()->getGlobalIndex() << ",atom2 = "<< bend->getAtomB()->getGlobalIndex() << ",atom3="<<bend->getAtomC()->getGlobalIndex() << " ";
114          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;
115      }
115 –    std::cout << "torsio" << std::endl;
116      for (std::vector<TorsionOrderStruct>::iterator l = torsionOrderStruct.begin(); l != torsionOrderStruct.end(); ++l) {
117          Torsion* torsion = l->torsion;
118 <        std::cout << "atom1=" <<torsion->getAtomA()->getGlobalIndex() << ",atom2 = "<< torsion->getAtomB()->getGlobalIndex() << ",atom3="<<torsion->getAtomC()->getGlobalIndex() << ",atom4="<<torsion->getAtomD()->getGlobalIndex()<< " ";
118 >        std::cout << "Torsion: atom1=" <<torsion->getAtomA()->getGlobalIndex() << ",atom2 = "<< torsion->getAtomB()->getGlobalIndex() << ",atom3="<<torsion->getAtomC()->getGlobalIndex() << ",atom4="<<torsion->getAtomD()->getGlobalIndex()<< " ";
119          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;
120      }
121 <    
121 >   */
122    }
123  
124    void ForceManager::preCalculation() {
# Line 172 | Line 172 | namespace oopse {
172          bondPotential += bond->getPotential();
173        }
174  
175 <      //int i =0;
175 >
176        for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
177 <          //std::cout << i++ << "\t";
177 >
178            double angle;
179              bend->calcForce(angle);
180            double currBendPot = bend->getPotential();          

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