| 1380 |
|
SimInfo::MoleculeIterator miter; |
| 1381 |
|
vector<StuntDouble*>::iterator iiter; |
| 1382 |
|
Molecule* mol; |
| 1383 |
< |
StuntDouble* integrableObject; |
| 1383 |
> |
StuntDouble* sd; |
| 1384 |
|
for (mol = info_->beginMolecule(miter); mol != NULL; |
| 1385 |
|
mol = info_->nextMolecule(miter)) |
| 1386 |
< |
integrableObject is essentially sd |
| 1387 |
< |
for (integrableObject = mol->beginIntegrableObject(iiter); |
| 1388 |
< |
integrableObject != NULL; |
| 1389 |
< |
integrableObject = mol->nextIntegrableObject(iiter)) |
| 1386 |
> |
sd is essentially sd |
| 1387 |
> |
for (sd = mol->beginIntegrableObject(iiter); |
| 1388 |
> |
sd != NULL; |
| 1389 |
> |
sd = mol->nextIntegrableObject(iiter)) |
| 1390 |
|
*/ |
| 1391 |
|
for (sd = seleMan_.beginSelected(selei); sd != NULL; |
| 1392 |
|
sd = seleMan_.nextSelected(selei)) { |
| 1512 |
|
void RNEMD::getStatus() { |
| 1513 |
|
|
| 1514 |
|
Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 1515 |
– |
Stats& stat = currentSnap_->statData; |
| 1515 |
|
RealType time = currentSnap_->getTime(); |
| 1517 |
– |
|
| 1518 |
– |
stat[Stats::RNEMD_EXCHANGE_TOTAL] = exchangeSum_; |
| 1516 |
|
//or to be more meaningful, define another item as exchangeSum_ / time |
| 1517 |
|
int j; |
| 1518 |
|
|
