[ViewVC] Diff of: OpenMD/trunk/src/integrators/NPT.cpp

Comparing trunk/src/integrators/NPT.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 665 by tim, Thu Oct 13 22:26:47 2005 UTC

#	Line 66 \| Line 66 \| namespace oopse {
66
67		Globals* simParams = info_->getSimParams();
68
69	<	if (!simParams->getUseInitXSstate()) {
69	>	if (!simParams->getUseIntialExtendedSystemState()) {
70		Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
71		currSnapshot->setChi(0.0);
72		currSnapshot->setIntegralOfChiDt(0.0);
#	Line 336 \| Line 336 \| namespace oopse {
336		currentSnapshot_->setIntegralOfChiDt(integralOfChidt);
337
338		saveEta();
339	+	}
340	+
341	+	void NPT::resetIntegrator(){
342	+	currentSnapshot_->setChi(0.0);
343	+	currentSnapshot_->setIntegralOfChiDt(0.0);
344	+	resetEta();
345		}
346
347	+
348	+	void NPT::resetEta() {
349	+	Mat3x3d etaMat(0.0);
350	+	currentSnapshot_->setEta(etaMat);
351	+	}
352	+
353		}

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