| 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 |
– |
} |
| 382 |
|
|
| 383 |
|
} |
| 384 |
|
|
| 437 |
|
} |
| 438 |
|
} |
| 439 |
|
|
| 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 |
– |
|
| 440 |
|
} |
| 441 |
|
|
| 442 |
|
|
