| 1621 |
|
rPos = (*sdi)->getPos() - coordinateOrigin_; |
| 1622 |
|
vel = ((*sdi)->getVel() - vh - cross(omegah, rPos)) * h |
| 1623 |
|
+ ah + cross(bh, rPos); |
| 1624 |
– |
cerr << "setting vel to " << vel << "\n"; |
| 1624 |
|
(*sdi)->setVel(vel); |
| 1625 |
|
if (rnemdFluxType_ == rnemdFullKE) { |
| 1626 |
|
if ((*sdi)->isDirectional()) { |
| 1717 |
|
if (!doRNEMD_) return; |
| 1718 |
|
trialCount_++; |
| 1719 |
|
|
| 1721 |
– |
cerr << "trialCount = " << trialCount_ << "\n"; |
| 1720 |
|
// object evaluator: |
| 1721 |
|
evaluator_.loadScriptString(rnemdObjectSelection_); |
| 1722 |
|
seleMan_.setSelectionSet(evaluator_.evaluate()); |
| 1762 |
|
if (!doRNEMD_) return; |
| 1763 |
|
Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 1764 |
|
|
| 1767 |
– |
cerr << "collecting data\n"; |
| 1765 |
|
// collectData can be called more frequently than the doRNEMD, so use the |
| 1766 |
|
// computed area from the last exchange time: |
| 1767 |
|
RealType area = getDividingArea(); |