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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 776 by gezelter, Fri Dec 2 20:10:49 2005 UTC vs.
Revision 998 by chrisfen, Mon Jul 3 13:18:43 2006 UTC

# Line 155 | Line 155 | namespace oopse {
155      Molecule::BondIterator bondIter;;
156      Molecule::BendIterator  bendIter;
157      Molecule::TorsionIterator  torsionIter;
158 <    double bondPotential = 0.0;
159 <    double bendPotential = 0.0;
160 <    double torsionPotential = 0.0;
158 >    RealType bondPotential = 0.0;
159 >    RealType bendPotential = 0.0;
160 >    RealType torsionPotential = 0.0;
161  
162      //calculate short range interactions    
163      for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
# Line 175 | Line 175 | namespace oopse {
175  
176        for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
177  
178 <          double angle;
178 >          RealType angle;
179              bend->calcForce(angle);
180 <          double currBendPot = bend->getPotential();          
180 >          RealType currBendPot = bend->getPotential();          
181              bendPotential += bend->getPotential();
182            std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
183            if (i == bendDataSets.end()) {
# Line 196 | Line 196 | namespace oopse {
196        }
197  
198        for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
199 <        double angle;
199 >        RealType angle;
200            torsion->calcForce(angle);
201 <        double currTorsionPot = torsion->getPotential();
201 >        RealType currTorsionPot = torsion->getPotential();
202            torsionPotential += torsion->getPotential();
203            std::map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
204            if (i == torsionDataSets.end()) {
# Line 218 | Line 218 | namespace oopse {
218  
219      }
220      
221 <    double  shortRangePotential = bondPotential + bendPotential + torsionPotential;    
221 >    RealType  shortRangePotential = bondPotential + bendPotential + torsionPotential;    
222      Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
223      curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential;
224      curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential;
# Line 230 | Line 230 | namespace oopse {
230    void ForceManager::calcLongRangeInteraction(bool needPotential, bool needStress) {
231      Snapshot* curSnapshot;
232      DataStorage* config;
233 <    double* frc;
234 <    double* pos;
235 <    double* trq;
236 <    double* A;
237 <    double* electroFrame;
238 <    double* rc;
233 >    RealType* frc;
234 >    RealType* pos;
235 >    RealType* trq;
236 >    RealType* A;
237 >    RealType* electroFrame;
238 >    RealType* rc;
239      
240      //get current snapshot from SimInfo
241      curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
# Line 272 | Line 272 | namespace oopse {
272      }
273    
274      //initialize data before passing to fortran
275 <    double longRangePotential[LR_POT_TYPES];
276 <    double lrPot = 0.0;
277 <    
275 >    RealType longRangePotential[LR_POT_TYPES];
276 >    RealType lrPot = 0.0;
277 >    Vector3d totalDipole;
278      Mat3x3d tau;
279      short int passedCalcPot = needPotential;
280      short int passedCalcStress = needStress;
# Line 306 | Line 306 | namespace oopse {
306        lrPot += longRangePotential[i]; //Quick hack
307      }
308  
309 +    // grab the simulation box dipole moment if specified
310 +    if (info_->getCalcBoxDipole()){
311 +      getAccumulatedBoxDipole(totalDipole.getArrayPointer());
312 +
313 +      curSnapshot->statData[Stats::BOX_DIPOLE_X] = totalDipole(0);
314 +      curSnapshot->statData[Stats::BOX_DIPOLE_Y] = totalDipole(1);
315 +      curSnapshot->statData[Stats::BOX_DIPOLE_Z] = totalDipole(2);
316 +    }
317 +
318      //store the tau and long range potential    
319      curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
320      curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT];
# Line 326 | Line 335 | namespace oopse {
335        for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
336          rb->calcForcesAndTorques();
337        }
338 <    }
338 >    }    
339  
340    }
341  

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