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root/OpenMD/trunk/src/selection/HullFinder.cpp
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Comparing trunk/src/selection/HullFinder.cpp (file contents):
Revision 1953 by gezelter, Thu Dec 5 18:19:26 2013 UTC vs.
Revision 2052 by gezelter, Fri Jan 9 19:06:35 2015 UTC

# Line 53 | Line 53 | namespace OpenMD {
53      nObjects_.push_back(info_->getNGlobalBends());
54      nObjects_.push_back(info_->getNGlobalTorsions());
55      nObjects_.push_back(info_->getNGlobalInversions());
56 +    nObjects_.push_back(info_->getNGlobalMolecules());
57  
58      stuntdoubles_.resize(nObjects_[STUNTDOUBLE]);
59      bonds_.resize(nObjects_[BOND]);
60      bends_.resize(nObjects_[BEND]);
61      torsions_.resize(nObjects_[TORSION]);
62      inversions_.resize(nObjects_[INVERSION]);
63 +    molecules_.resize(nObjects_[MOLECULE]);
64      
65      SimInfo::MoleculeIterator mi;
66      Molecule::IntegrableObjectIterator ioi;
# Line 80 | Line 82 | namespace OpenMD {
82  
83      for (mol = info_->beginMolecule(mi); mol != NULL;
84           mol = info_->nextMolecule(mi)) {
85 <        
85 >
86 >      molecules_[mol->getGlobalIndex()] = mol;
87 >      
88        // Hull is constructed from all known integrable objects.
89        for (sd = mol->beginIntegrableObject(ioi);
90             sd != NULL;

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