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 |
|
|