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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 2057 by gezelter, Tue Mar 3 15:22:26 2015 UTC vs.
Revision 2066 by gezelter, Thu Mar 5 15:22:54 2015 UTC

# Line 68 | Line 68 | namespace OpenMD {
68   using namespace std;
69   namespace OpenMD {
70    
71 <  ForceManager::ForceManager(SimInfo * info) : info_(info), switcher_(NULL),
72 <                                               initialized_(false) {
71 >  ForceManager::ForceManager(SimInfo * info) : info_(info),
72 >                                               initialized_(false),
73 >                                               switcher_(NULL) {
74      forceField_ = info_->getForceField();
75      interactionMan_ = new InteractionManager();
76      fDecomp_ = new ForceMatrixDecomposition(info_, interactionMan_);
# Line 626 | Line 627 | namespace OpenMD {
627      Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
628      DataStorage* config = &(curSnapshot->atomData);
629      DataStorage* cgConfig = &(curSnapshot->cgData);
629 –    int jstart, jend;
630  
631      //calculate the center of mass of cutoff group
632  
# Line 659 | Line 659 | namespace OpenMD {
659      RealType electroMult, vdwMult;
660      RealType vij;
661      Vector3d fij, fg, f1;
662 –    tuple3<RealType, RealType, RealType> cuts;
663 –    RealType rCut, rCutSq, rListSq;
662      bool in_switching_region;
663      RealType sw, dswdr, swderiv;
664      vector<int> atomListColumn, atomListRow;
# Line 725 | Line 723 | namespace OpenMD {
723          }
724        }
725  
726 <      for (unsigned int cg1 = 0; cg1 < point_.size() - 1; cg1++) {
726 >      for (cg1 = 0; cg1 < point_.size() - 1; cg1++) {
727          
728          atomListRow = fDecomp_->getAtomsInGroupRow(cg1);        
729          newAtom1 = true;

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