| 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() { |
| 367 |
|
exclude_.addPair(c, d); |
| 368 |
|
} |
| 369 |
|
|
| 370 |
< |
|
| 370 |
> |
Molecule::RigidBodyIterator rbIter; |
| 371 |
> |
RigidBody* rb; |
| 372 |
> |
for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { |
| 373 |
> |
std::vector<Atom*> atoms = rb->getAtoms(); |
| 374 |
> |
for (int i = 0; i < atoms.size() -1 ; ++i) { |
| 375 |
> |
for (int j = i + 1; j < atoms.size(); ++j) { |
| 376 |
> |
a = atoms[i]->getGlobalIndex(); |
| 377 |
> |
b = atoms[j]->getGlobalIndex(); |
| 378 |
> |
exclude_.addPair(a, b); |
| 379 |
> |
} |
| 380 |
> |
} |
| 381 |
> |
} |
| 382 |
> |
|
| 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 |
> |
|
| 396 |
|
} |
| 397 |
|
|
| 398 |
|
void SimInfo::removeExcludePairs(Molecule* mol) { |
| 436 |
|
exclude_.removePair(b, d); |
| 437 |
|
exclude_.removePair(c, d); |
| 438 |
|
} |
| 439 |
+ |
|
| 440 |
+ |
Molecule::RigidBodyIterator rbIter; |
| 441 |
+ |
RigidBody* rb; |
| 442 |
+ |
for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { |
| 443 |
+ |
std::vector<Atom*> atoms = rb->getAtoms(); |
| 444 |
+ |
for (int i = 0; i < atoms.size() -1 ; ++i) { |
| 445 |
+ |
for (int j = i + 1; j < atoms.size(); ++j) { |
| 446 |
+ |
a = atoms[i]->getGlobalIndex(); |
| 447 |
+ |
b = atoms[j]->getGlobalIndex(); |
| 448 |
+ |
exclude_.removePair(a, b); |
| 449 |
+ |
} |
| 450 |
+ |
} |
| 451 |
+ |
} |
| 452 |
|
|
| 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 |
+ |
|
| 466 |
|
} |
| 467 |
|
|
| 468 |
|
|
