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root/OpenMD/branches/development/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.
branches/development/src/brains/ForceManager.cpp (file contents), Revision 1467 by gezelter, Sat Jul 17 15:33:03 2010 UTC

# Line 57 | Line 57
57   #include "primitives/Bend.hpp"
58   #include "primitives/Torsion.hpp"
59   #include "primitives/Inversion.hpp"
60 + #include "nonbonded/LJ.hpp"
61 +
62   namespace OpenMD {
63  
64 <  void ForceManager::calcForces(bool needPotential, bool needStress) {
64 >  void ForceManager::calcForces() {
65      
66      if (!info_->isFortranInitialized()) {
67        info_->update();
68      }
69      
70 +    if (!NBforcesInitialized_) {
71 +      LJ* lj = new LJ(info_->getForceField());
72 +      lj->initialize();
73 +    }
74 +
75      preCalculation();
76      
77      calcShortRangeInteraction();
78  
79 <    calcLongRangeInteraction(needPotential, needStress);
79 >    calcLongRangeInteraction();
80  
81 <    postCalculation(needStress);
81 >    postCalculation();
82      
83    }
84    
# Line 223 | Line 230 | namespace OpenMD {
230      
231    }
232    
233 <  void ForceManager::calcLongRangeInteraction(bool needPotential,
227 <                                              bool needStress) {
233 >  void ForceManager::calcLongRangeInteraction() {
234      Snapshot* curSnapshot;
235      DataStorage* config;
236      RealType* frc;
# Line 277 | Line 283 | namespace OpenMD {
283      RealType longRangePotential[LR_POT_TYPES];
284      RealType lrPot = 0.0;
285      Vector3d totalDipole;
280 –    short int passedCalcPot = needPotential;
281 –    short int passedCalcStress = needStress;
286      int isError = 0;
287  
288      for (int i=0; i<LR_POT_TYPES;i++){
# Line 294 | Line 298 | namespace OpenMD {
298                  tau.getArrayPointer(),
299                  longRangePotential,
300                  particlePot,
297 –                &passedCalcPot,
298 –                &passedCalcStress,
301                  &isError );
302      
303      if( isError ){
# Line 324 | Line 326 | namespace OpenMD {
326    }
327  
328    
329 <  void ForceManager::postCalculation(bool needStress) {
329 >  void ForceManager::postCalculation() {
330      SimInfo::MoleculeIterator mi;
331      Molecule* mol;
332      Molecule::RigidBodyIterator rbIter;
# Line 337 | Line 339 | namespace OpenMD {
339           mol = info_->nextMolecule(mi)) {
340        for (rb = mol->beginRigidBody(rbIter); rb != NULL;
341             rb = mol->nextRigidBody(rbIter)) {
342 <        if (needStress) {          
343 <          Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
342 <          tau += rbTau;
343 <        } else{
344 <          rb->calcForcesAndTorques();
345 <        }
342 >        Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
343 >        tau += rbTau;
344        }
345      }
346 <
349 <    if (needStress) {
346 >    
347   #ifdef IS_MPI
348 <      Mat3x3d tmpTau(tau);
349 <      MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
350 <                    9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
348 >    Mat3x3d tmpTau(tau);
349 >    MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
350 >                  9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
351   #endif
352 <      curSnapshot->statData.setTau(tau);
356 <    }
352 >    curSnapshot->statData.setTau(tau);
353    }
354  
355   } //end namespace OpenMD

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