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root/group/branches/new_design/OOPSE-4/src/brains/SimInfo.cpp
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Comparing branches/new_design/OOPSE-4/src/brains/SimInfo.cpp (file contents):
Revision 1722 by tim, Tue Nov 9 23:11:39 2004 UTC vs.
Revision 1726 by tim, Wed Nov 10 22:50:03 2004 UTC

# Line 43 | Line 43 | SimInfo::~SimInfo() {
43   }
44  
45   SimInfo::~SimInfo() {
46 <    MemoryUtils::deleteVectorOfPointer(molecules_);
46 >    //MemoryUtils::deleteVectorOfPointer(molecules_);
47      delete sman_;
48  
49   }
50  
51  
52   bool SimInfo::addMolecule(Molecule* mol) {
53 <    std::vector<Molecule*>::iterator i;
53 >    MoleculeIterator i;
54      i = std::find(molecules_.begin(), molecules_.end(), mol);
55      if (i != molecules_.end() ) {
56 –        molecules_.push_back(mol);
56  
57 +        molecules_.insert(make_pair(mol->getGlobalIndex(), mol));
58 +        
59          nAtoms_ += mol->getNAtoms();
60          nBonds_ += mol->getNBonds();
61          nBends_ += mol->getNBends();
# Line 71 | Line 72 | bool SimInfo::removeMolecule(Molecule* mol) {
72   }
73  
74   bool SimInfo::removeMolecule(Molecule* mol) {
75 <    std::vector<Molecule*>::iterator i;
75 >    MoleculeIterator i;
76      i = std::find(molecules_.begin(), molecules_.end(), mol);
77  
78      if (i != molecules_.end() ) {
79 <        molecules_.push_back(mol);
79 >
80          nAtoms_ -= mol->getNAtoms();
81          nBonds_ -= mol->getNBonds();
82          nBends_ -= mol->getNBends();
# Line 85 | Line 86 | bool SimInfo::removeMolecule(Molecule* mol) {
86          nCutoffGroups_ -= mol->getNCutoffGroups();
87          nConstraints_ -= mol->getNConstraints();
88  
89 +        molecules_.erase(mol->getGlobalIndex());
90 +
91 +        delete mol;
92 +        
93          return true;
94      } else {
95          return false;
# Line 94 | Line 99 | Molecule* SimInfo::beginMolecule(std::vector<Molecule*
99   }    
100  
101          
102 < Molecule* SimInfo::beginMolecule(std::vector<Molecule*>::iterator& i) {
102 > Molecule* SimInfo::beginMolecule(MoleculeIterator& i) {
103      i = molecules_.begin();
104      return i == molecules_.end() ? NULL : *i;
105   }    
106  
107 < Molecule* SimInfo::nextMolecule(std::vector<Molecule*>::iterator& i) {
107 > Molecule* SimInfo::nextMolecule(MoleculeIterator& i) {
108      ++i;
109      return i == molecules_.end() ? NULL : *i;    
110   }
# Line 107 | Line 112 | void SimInfo::calcNdf() {
112  
113   void SimInfo::calcNdf() {
114      int ndf_local;
115 <    std::vector<Molecule*>::iterator i;
115 >    MoleculeIterator i;
116      std::vector<StuntDouble*>::iterator j;
117      Molecule* mol;
118      StuntDouble* integrableObject;
# Line 149 | Line 154 | void SimInfo::calcNdfRaw() {
154   void SimInfo::calcNdfRaw() {
155      int ndfRaw_local;
156  
157 <    std::vector<Molecule*>::iterator i;
157 >    MoleculeIterator i;
158      std::vector<StuntDouble*>::iterator j;
159      Molecule* mol;
160      StuntDouble* integrableObject;
# Line 287 | Line 292 | void SimInfo::removeExcludePairs(Molecule* mol) {
292   }
293  
294  
295 + void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp, int nmol) {
296 +    int curStampId;
297 +
298 +    //index from 0
299 +    curStampId = molStampIds_.size();
300 +
301 +    moleculeStamps_.push_back(molStamp);
302 +    molStampIds_.insert(molStampIds_.end(), nmol, curStampId)
303 + }
304 +
305 + std::ostream& operator <<(ostream& o, SimInfo& info) {
306 +
307 +    return o;
308 + }
309 +
310   }//end namespace oopse

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