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(); |