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(); |