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root/OpenMD/trunk/src/brains/SimInfo.cpp
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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 432 by tim, Fri Mar 11 15:00:20 2005 UTC vs.
Revision 490 by tim, Wed Apr 13 18:41:17 2005 UTC

# Line 65 | Line 65 | namespace oopse {
65  
66   namespace oopse {
67  
68 < SimInfo::SimInfo(std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs,
68 > SimInfo::SimInfo(MakeStamps* stamps, std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs,
69                                  ForceField* ff, Globals* simParams) :
70 <                                forceField_(ff), simParams_(simParams),
70 >                                stamps_(stamps), forceField_(ff), simParams_(simParams),
71                                  ndf_(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
72                                  nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
73                                  nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
# Line 147 | Line 147 | SimInfo::~SimInfo() {
147          delete i->second;
148      }
149      molecules_.clear();
150 <    
151 <    MemoryUtils::deletePointers(moleculeStamps_);
152 <    
150 >      
151 >    delete stamps_;
152      delete sman_;
153      delete simParams_;
154      delete forceField_;
# Line 380 | Line 379 | void SimInfo::addExcludePairs(Molecule* mol) {
379          }
380      }        
381  
383 –    Molecule::CutoffGroupIterator cgIter;
384 –    CutoffGroup* cg;
385 –    for (cg = mol->beginCutoffGroup(cgIter); cg != NULL; cg = mol->nextCutoffGroup(cgIter)) {
386 –        std::vector<Atom*> atoms = cg->getAtoms();
387 –        for (int i = 0; i < atoms.size() -1 ; ++i) {
388 –            for (int j = i + 1; j < atoms.size(); ++j) {
389 –                a = atoms[i]->getGlobalIndex();
390 –                b = atoms[j]->getGlobalIndex();
391 –                exclude_.addPair(a, b);
392 –            }
393 –        }
394 –    }  
395 –
382   }
383  
384   void SimInfo::removeExcludePairs(Molecule* mol) {
# Line 450 | Line 436 | void SimInfo::removeExcludePairs(Molecule* mol) {
436          }
437      }        
438  
453 –    Molecule::CutoffGroupIterator cgIter;
454 –    CutoffGroup* cg;
455 –    for (cg = mol->beginCutoffGroup(cgIter); cg != NULL; cg = mol->nextCutoffGroup(cgIter)) {
456 –        std::vector<Atom*> atoms = cg->getAtoms();
457 –        for (int i = 0; i < atoms.size() -1 ; ++i) {
458 –            for (int j = i + 1; j < atoms.size(); ++j) {
459 –                a = atoms[i]->getGlobalIndex();
460 –                b = atoms[j]->getGlobalIndex();
461 –                exclude_.removePair(a, b);
462 –            }
463 –        }
464 –    }  
465 –
439   }
440  
441  

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