| 73 |
|
nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), |
| 74 |
|
nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0), |
| 75 |
|
nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0), |
| 76 |
< |
sman_(NULL), fortranInitialized_(false), selectMan_(NULL) { |
| 76 |
> |
sman_(NULL), fortranInitialized_(false) { |
| 77 |
|
|
| 78 |
|
|
| 79 |
|
std::vector<std::pair<MoleculeStamp*, int> >::iterator i; |
| 139 |
|
molToProcMap_.resize(nGlobalMols_); |
| 140 |
|
#endif |
| 141 |
|
|
| 142 |
– |
selectMan_ = new SelectionManager(this); |
| 143 |
– |
selectMan_->selectAll(); |
| 142 |
|
} |
| 143 |
|
|
| 144 |
|
SimInfo::~SimInfo() { |
| 145 |
< |
//MemoryUtils::deleteVectorOfPointer(molecules_); |
| 146 |
< |
|
| 147 |
< |
MemoryUtils::deleteVectorOfPointer(moleculeStamps_); |
| 145 |
> |
std::map<int, Molecule*>::iterator i; |
| 146 |
> |
for (i = molecules_.begin(); i != molecules_.end(); ++i) { |
| 147 |
> |
delete i->second; |
| 148 |
> |
} |
| 149 |
> |
molecules_.clear(); |
| 150 |
|
|
| 151 |
+ |
MemoryUtils::deletePointers(moleculeStamps_); |
| 152 |
+ |
|
| 153 |
|
delete sman_; |
| 154 |
|
delete simParams_; |
| 155 |
|
delete forceField_; |
| 154 |
– |
delete selectMan_; |
| 156 |
|
} |
| 157 |
|
|
| 158 |
|
int SimInfo::getNGlobalConstraints() { |
| 836 |
|
} |
| 837 |
|
|
| 838 |
|
void SimInfo::setSnapshotManager(SnapshotManager* sman) { |
| 839 |
< |
if (sman_ == sman_) { |
| 840 |
< |
return; |
| 841 |
< |
} |
| 839 |
> |
//if (sman_ == sman_) { |
| 840 |
> |
// return; |
| 841 |
> |
//} |
| 842 |
|
|
| 843 |
< |
delete sman_; |
| 843 |
> |
//delete sman_; |
| 844 |
|
sman_ = sman; |
| 845 |
|
|
| 846 |
|
Molecule* mol; |
