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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 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
branches/development/src/brains/ForceManager.cpp (file contents), Revision 1489 by gezelter, Tue Aug 10 18:34:59 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 >    gb_ = GB::Instance();
69 >    gb_->setForceField(info_->getForceField());
70 >
71 >    sticky_ = Sticky::Instance();
72 >    sticky_->setForceField(info_->getForceField());
73 >
74 >    eam_ = EAM::Instance();
75 >    eam_->setForceField(info_->getForceField());
76 >
77 >    sc_ = SC::Instance();
78 >    sc_->setForceField(info_->getForceField());
79 >  }
80 >
81 >  void ForceManager::calcForces() {
82      
83      if (!info_->isFortranInitialized()) {
84        info_->update();
# Line 69 | Line 88 | namespace OpenMD {
88      
89      calcShortRangeInteraction();
90  
91 <    calcLongRangeInteraction(needPotential, needStress);
91 >    calcLongRangeInteraction();
92  
93 <    postCalculation(needStress);
93 >    postCalculation();
94      
95    }
96    
# Line 145 | Line 164 | namespace OpenMD {
164          RealType angle;
165          bend->calcForce(angle);
166          RealType currBendPot = bend->getPotential();          
167 +        
168          bendPotential += bend->getPotential();
169          std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
170          if (i == bendDataSets.end()) {
# Line 222 | Line 242 | namespace OpenMD {
242      
243    }
244    
245 <  void ForceManager::calcLongRangeInteraction(bool needPotential,
226 <                                              bool needStress) {
245 >  void ForceManager::calcLongRangeInteraction() {
246      Snapshot* curSnapshot;
247      DataStorage* config;
248      RealType* frc;
# Line 276 | Line 295 | namespace OpenMD {
295      RealType longRangePotential[LR_POT_TYPES];
296      RealType lrPot = 0.0;
297      Vector3d totalDipole;
279 –    short int passedCalcPot = needPotential;
280 –    short int passedCalcStress = needStress;
298      int isError = 0;
299  
300      for (int i=0; i<LR_POT_TYPES;i++){
# Line 293 | Line 310 | namespace OpenMD {
310                  tau.getArrayPointer(),
311                  longRangePotential,
312                  particlePot,
296 –                &passedCalcPot,
297 –                &passedCalcStress,
313                  &isError );
314      
315      if( isError ){
# Line 323 | Line 338 | namespace OpenMD {
338    }
339  
340    
341 <  void ForceManager::postCalculation(bool needStress) {
341 >  void ForceManager::postCalculation() {
342      SimInfo::MoleculeIterator mi;
343      Molecule* mol;
344      Molecule::RigidBodyIterator rbIter;
# Line 336 | Line 351 | namespace OpenMD {
351           mol = info_->nextMolecule(mi)) {
352        for (rb = mol->beginRigidBody(rbIter); rb != NULL;
353             rb = mol->nextRigidBody(rbIter)) {
354 <        if (needStress) {          
355 <          Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
341 <          tau += rbTau;
342 <        } else{
343 <          rb->calcForcesAndTorques();
344 <        }
354 >        Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
355 >        tau += rbTau;
356        }
357      }
358 <
348 <    if (needStress) {
358 >    
359   #ifdef IS_MPI
360 <      Mat3x3d tmpTau(tau);
361 <      MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
362 <                    9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
360 >    Mat3x3d tmpTau(tau);
361 >    MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
362 >                  9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
363   #endif
364 <      curSnapshot->statData.setTau(tau);
355 <    }
364 >    curSnapshot->statData.setTau(tau);
365    }
366  
367   } //end namespace OpenMD

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