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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 2070 by gezelter, Sat Mar 7 16:59:57 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) : initialized_(false), info_(info),
72 >                                               switcher_(NULL) {
73      forceField_ = info_->getForceField();
74      interactionMan_ = new InteractionManager();
75      fDecomp_ = new ForceMatrixDecomposition(info_, interactionMan_);
# Line 115 | Line 115 | namespace OpenMD {
115    void ForceManager::setupCutoffs() {
116      
117      Globals* simParams_ = info_->getSimParams();
118 –    ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
118      int mdFileVersion;
119      rCut_ = 0.0; //Needs a value for a later max() call;  
120      
# Line 626 | Line 625 | namespace OpenMD {
625      Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
626      DataStorage* config = &(curSnapshot->atomData);
627      DataStorage* cgConfig = &(curSnapshot->cgData);
629 –    int jstart, jend;
628  
629      //calculate the center of mass of cutoff group
630  
# Line 657 | Line 655 | namespace OpenMD {
655      Vector3d d_grp, dag, d, gvel2, vel2;
656      RealType rgrpsq, rgrp, r2, r;
657      RealType electroMult, vdwMult;
658 <    RealType vij;
658 >    RealType vij(0.0);
659      Vector3d fij, fg, f1;
662 –    tuple3<RealType, RealType, RealType> cuts;
663 –    RealType rCut, rCutSq, rListSq;
660      bool in_switching_region;
661      RealType sw, dswdr, swderiv;
662      vector<int> atomListColumn, atomListRow;
# Line 725 | Line 721 | namespace OpenMD {
721          }
722        }
723  
724 <      for (unsigned int cg1 = 0; cg1 < point_.size() - 1; cg1++) {
724 >      for (cg1 = 0; cg1 < int(point_.size()) - 1; cg1++) {
725          
726          atomListRow = fDecomp_->getAtomsInGroupRow(cg1);        
727          newAtom1 = true;

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