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() { |
153 |
|
delete sman_; |
154 |
|
delete simParams_; |
155 |
|
delete forceField_; |
158 |
– |
delete selectMan_; |
156 |
|
} |
157 |
|
|
158 |
|
int SimInfo::getNGlobalConstraints() { |