72 |
|
nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), |
73 |
|
nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0), |
74 |
|
nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0), |
75 |
< |
sman_(NULL), fortranInitialized_(false) { |
75 |
> |
sman_(NULL), fortranInitialized_(false), selectMan_(NULL) { |
76 |
|
|
77 |
|
|
78 |
|
std::vector<std::pair<MoleculeStamp*, int> >::iterator i; |
108 |
|
|
109 |
|
//calculate atoms in rigid bodies |
110 |
|
int nAtomsInRigidBodies = 0; |
111 |
< |
int nRigidBodiesInStamp = molStamp->getNCutoffGroups(); |
111 |
> |
int nRigidBodiesInStamp = molStamp->getNRigidBodies(); |
112 |
|
|
113 |
|
for (int j=0; j < nRigidBodiesInStamp; j++) { |
114 |
|
rbStamp = molStamp->getRigidBody(j); |
137 |
|
#ifdef IS_MPI |
138 |
|
molToProcMap_.resize(nGlobalMols_); |
139 |
|
#endif |
140 |
< |
|
140 |
> |
|
141 |
> |
selectMan_ = new SelectionManager(nGlobalAtoms_ + nGlobalRigidBodies_); |
142 |
> |
selectMan_->selectAll(); |
143 |
|
} |
144 |
|
|
145 |
|
SimInfo::~SimInfo() { |
150 |
|
delete sman_; |
151 |
|
delete simParams_; |
152 |
|
delete forceField_; |
153 |
< |
|
153 |
> |
delete selectMan_; |
154 |
|
} |
155 |
|
|
156 |
|
int SimInfo::getNGlobalConstraints() { |