877 |
|
|
878 |
|
|
879 |
|
void SimInfo::prepareTopology() { |
880 |
– |
int nExclude, nOneTwo, nOneThree, nOneFour; |
880 |
|
|
881 |
|
//calculate mass ratio of cutoff group |
882 |
|
SimInfo::MoleculeIterator mi; |
924 |
|
} |
925 |
|
|
926 |
|
//scan topology |
928 |
– |
|
929 |
– |
nExclude = excludedInteractions_.getSize(); |
930 |
– |
nOneTwo = oneTwoInteractions_.getSize(); |
931 |
– |
nOneThree = oneThreeInteractions_.getSize(); |
932 |
– |
nOneFour = oneFourInteractions_.getSize(); |
927 |
|
|
928 |
|
int* excludeList = excludedInteractions_.getPairList(); |
929 |
|
int* oneTwoList = oneTwoInteractions_.getPairList(); |