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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 1448 by gezelter, Thu Jun 17 14:58:49 2010 UTC vs.
Revision 1610 by gezelter, Fri Aug 12 14:37:25 2011 UTC

# Line 59 | Line 59 | namespace OpenMD {
59   #include "primitives/Inversion.hpp"
60   namespace OpenMD {
61  
62 <  void ForceManager::calcForces(bool needPotential, bool needStress) {
62 >  void ForceManager::calcForces() {
63      
64      if (!info_->isFortranInitialized()) {
65        info_->update();
# Line 69 | Line 69 | namespace OpenMD {
69      
70      calcShortRangeInteraction();
71  
72 <    calcLongRangeInteraction(needPotential, needStress);
72 >    calcLongRangeInteraction();
73  
74 <    postCalculation(needStress);
74 >    postCalculation();
75      
76    }
77    
# Line 223 | Line 223 | namespace OpenMD {
223      
224    }
225    
226 <  void ForceManager::calcLongRangeInteraction(bool needPotential,
227 <                                              bool needStress) {
226 >  void ForceManager::calcLongRangeInteraction() {
227      Snapshot* curSnapshot;
228      DataStorage* config;
229      RealType* frc;
# Line 277 | Line 276 | namespace OpenMD {
276      RealType longRangePotential[LR_POT_TYPES];
277      RealType lrPot = 0.0;
278      Vector3d totalDipole;
280 –    short int passedCalcPot = needPotential;
281 –    short int passedCalcStress = needStress;
279      int isError = 0;
280  
281      for (int i=0; i<LR_POT_TYPES;i++){
# Line 294 | Line 291 | namespace OpenMD {
291                  tau.getArrayPointer(),
292                  longRangePotential,
293                  particlePot,
297 –                &passedCalcPot,
298 –                &passedCalcStress,
294                  &isError );
295      
296      if( isError ){
# Line 307 | Line 302 | namespace OpenMD {
302      for (int i=0; i<LR_POT_TYPES;i++){
303        lrPot += longRangePotential[i]; //Quick hack
304      }
305 <    
305 >  
306      // grab the simulation box dipole moment if specified
307      if (info_->getCalcBoxDipole()){
308        getAccumulatedBoxDipole(totalDipole.getArrayPointer());
# Line 324 | Line 319 | namespace OpenMD {
319    }
320  
321    
322 <  void ForceManager::postCalculation(bool needStress) {
322 >  void ForceManager::postCalculation() {
323      SimInfo::MoleculeIterator mi;
324      Molecule* mol;
325      Molecule::RigidBodyIterator rbIter;
# Line 337 | Line 332 | namespace OpenMD {
332           mol = info_->nextMolecule(mi)) {
333        for (rb = mol->beginRigidBody(rbIter); rb != NULL;
334             rb = mol->nextRigidBody(rbIter)) {
335 <        if (needStress) {          
336 <          Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
342 <          tau += rbTau;
343 <        } else{
344 <          rb->calcForcesAndTorques();
345 <        }
335 >        Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
336 >        tau += rbTau;
337        }
338      }
339 <
349 <    if (needStress) {
339 >    
340   #ifdef IS_MPI
341 <      Mat3x3d tmpTau(tau);
342 <      MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
343 <                    9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
341 >    Mat3x3d tmpTau(tau);
342 >    MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
343 >                  9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
344   #endif
345 <      curSnapshot->statData.setTau(tau);
356 <    }
345 >    curSnapshot->statData.setTau(tau);
346    }
347  
348   } //end namespace OpenMD

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