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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 664 by chuckv, Wed Oct 12 21:57:16 2005 UTC vs.
Revision 688 by tim, Wed Oct 19 16:49:59 2005 UTC

# Line 128 | Line 128 | namespace oopse {
128  
129      }
130      
131 <    double  shortRangePotential = 0.0;
131 >
132 >    double bondPotential = 0.0;
133 >    double bendPotential = 0.0;
134 >    double torsionPotential = 0.0;
135 >
136      for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
133 –      shortRangePotential += mol->getPotential();
134 –    }
137  
138 +      for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
139 +          bondPotential += bond->getPotential();
140 +      }
141 +
142 +      for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
143 +          bendPotential += bend->getPotential();
144 +      }
145 +
146 +      for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
147 +          torsionPotential += torsion->getPotential();
148 +      }
149 +
150 +    }    
151 +
152 +    double  shortRangePotential = bondPotential + bendPotential + torsionPotential;    
153      Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
154      curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential;
155 +    curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential;
156 +    curSnapshot->statData[Stats::BEND_POTENTIAL] = bendPotential;
157 +    curSnapshot->statData[Stats::DIHEDRAL_POTENTIAL] = torsionPotential;
158 +    
159    }
160  
161    void ForceManager::calcLongRangeInteraction(bool needPotential, bool needStress) {
# Line 221 | Line 242 | namespace oopse {
242      //store the tau and long range potential    
243      curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
244      //  curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential;
245 +    curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT];
246 +    curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_POT];
247 +
248      curSnapshot->statData.setTau(tau);
249    }
250  

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