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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 1480 by gezelter, Mon Jul 26 19:50:53 2010 UTC

# Line 57 | Line 57
57   #include "primitives/Bend.hpp"
58   #include "primitives/Torsion.hpp"
59   #include "primitives/Inversion.hpp"
60 +
61   namespace OpenMD {
62 +  
63 +  ForceManager::ForceManager(SimInfo * info) : info_(info),
64 +                                               NBforcesInitialized_(false) {
65 +    lj_ = LJ::Instance();
66 +    lj_->setForceField(info_->getForceField());
67  
68 <  void ForceManager::calcForces(bool needPotential, bool needStress) {
68 >    eam_ = EAM::Instance();
69 >    eam_->setForceField(info_->getForceField());
70 >  }
71 >
72 >  void ForceManager::calcForces() {
73      
74      if (!info_->isFortranInitialized()) {
75        info_->update();
# Line 69 | Line 79 | namespace OpenMD {
79      
80      calcShortRangeInteraction();
81  
82 <    calcLongRangeInteraction(needPotential, needStress);
82 >    calcLongRangeInteraction();
83  
84 <    postCalculation(needStress);
84 >    postCalculation();
85      
86    }
87    
# Line 223 | Line 233 | namespace OpenMD {
233      
234    }
235    
236 <  void ForceManager::calcLongRangeInteraction(bool needPotential,
227 <                                              bool needStress) {
236 >  void ForceManager::calcLongRangeInteraction() {
237      Snapshot* curSnapshot;
238      DataStorage* config;
239      RealType* frc;
# Line 277 | Line 286 | namespace OpenMD {
286      RealType longRangePotential[LR_POT_TYPES];
287      RealType lrPot = 0.0;
288      Vector3d totalDipole;
280 –    short int passedCalcPot = needPotential;
281 –    short int passedCalcStress = needStress;
289      int isError = 0;
290  
291      for (int i=0; i<LR_POT_TYPES;i++){
# Line 294 | Line 301 | namespace OpenMD {
301                  tau.getArrayPointer(),
302                  longRangePotential,
303                  particlePot,
297 –                &passedCalcPot,
298 –                &passedCalcStress,
304                  &isError );
305      
306      if( isError ){
# Line 324 | Line 329 | namespace OpenMD {
329    }
330  
331    
332 <  void ForceManager::postCalculation(bool needStress) {
332 >  void ForceManager::postCalculation() {
333      SimInfo::MoleculeIterator mi;
334      Molecule* mol;
335      Molecule::RigidBodyIterator rbIter;
# Line 337 | Line 342 | namespace OpenMD {
342           mol = info_->nextMolecule(mi)) {
343        for (rb = mol->beginRigidBody(rbIter); rb != NULL;
344             rb = mol->nextRigidBody(rbIter)) {
345 <        if (needStress) {          
346 <          Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
342 <          tau += rbTau;
343 <        } else{
344 <          rb->calcForcesAndTorques();
345 <        }
345 >        Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
346 >        tau += rbTau;
347        }
348      }
349 <
349 <    if (needStress) {
349 >    
350   #ifdef IS_MPI
351 <      Mat3x3d tmpTau(tau);
352 <      MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
353 <                    9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
351 >    Mat3x3d tmpTau(tau);
352 >    MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
353 >                  9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
354   #endif
355 <      curSnapshot->statData.setTau(tau);
356 <    }
355 >    curSnapshot->statData.setTau(tau);
356    }
357  
358   } //end namespace OpenMD

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