| 446 |
|
b = torsion->getAtomB()->getGlobalIndex(); |
| 447 |
|
c = torsion->getAtomC()->getGlobalIndex(); |
| 448 |
|
d = torsion->getAtomD()->getGlobalIndex(); |
| 449 |
< |
|
| 449 |
> |
|
| 450 |
|
if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) { |
| 451 |
|
oneTwoInteractions_.addPair(a, b); |
| 452 |
|
oneTwoInteractions_.addPair(b, c); |
| 950 |
|
nOneThree = oneThreeInteractions_.getSize(); |
| 951 |
|
nOneFour = oneFourInteractions_.getSize(); |
| 952 |
|
|
| 953 |
< |
std::cerr << "exculdes:\n"; |
| 954 |
< |
std::cerr << excludedInteractions_; |
| 955 |
< |
std::cerr << "\noneTwo:\n"; |
| 956 |
< |
std::cerr << oneTwoInteractions_; |
| 957 |
< |
std::cerr << "\noneThree:\n"; |
| 958 |
< |
std::cerr << oneThreeInteractions_; |
| 959 |
< |
std::cerr << "\noneFour:\n"; |
| 960 |
< |
std::cerr << oneFourInteractions_; |
| 953 |
> |
std::cerr << "excludedInteractions contains: " << excludedInteractions_.getSize() << " pairs \n"; |
| 954 |
> |
std::cerr << "oneTwoInteractions contains: " << oneTwoInteractions_.getSize() << " pairs \n"; |
| 955 |
> |
std::cerr << "oneThreeInteractions contains: " << oneThreeInteractions_.getSize() << " pairs \n"; |
| 956 |
> |
std::cerr << "oneFourInteractions contains: " << oneFourInteractions_.getSize() << " pairs \n"; |
| 957 |
|
|
| 958 |
|
int* excludeList = excludedInteractions_.getPairList(); |
| 959 |
|
int* oneTwoList = oneTwoInteractions_.getPairList(); |
