879 |
|
|
880 |
|
|
881 |
|
void SimInfo::prepareTopology() { |
882 |
– |
int nExclude, nOneTwo, nOneThree, nOneFour; |
882 |
|
|
883 |
|
//calculate mass ratio of cutoff group |
884 |
|
SimInfo::MoleculeIterator mi; |
926 |
|
} |
927 |
|
|
928 |
|
//scan topology |
930 |
– |
|
931 |
– |
nExclude = excludedInteractions_.getSize(); |
932 |
– |
nOneTwo = oneTwoInteractions_.getSize(); |
933 |
– |
nOneThree = oneThreeInteractions_.getSize(); |
934 |
– |
nOneFour = oneFourInteractions_.getSize(); |
929 |
|
|
930 |
|
int* excludeList = excludedInteractions_.getPairList(); |
931 |
|
int* oneTwoList = oneTwoInteractions_.getPairList(); |