[ViewVC] Diff of: OpenMD/branches/development/src/integrators/VelocityVerletIntegrator.cpp

Comparing branches/development/src/integrators/VelocityVerletIntegrator.cpp (file contents):
Revision 1718 by gezelter, Thu May 24 01:29:59 2012 UTC vs.
Revision 1731 by gezelter, Thu May 31 12:25:30 2012 UTC

#	Line 100 \| Line 100 \| namespace OpenMD {
100		//save statistics, before writeStat, we must save statistics
101		thermo.saveStat();
102		saveConservedQuantity();
103	<	if (simParams->getUseRNEMD())
103	>	if (simParams->getRNEMDParameters()->getUseRNEMD())
104		rnemd_->getStarted();
105
106		statWriter->writeStat(currentSnapshot_->statData);
#	Line 111 \| Line 111 \| namespace OpenMD {
111		if (needReset) {
112		currReset = resetTime + currentSnapshot_->getTime();
113		}
114	<	if (simParams->getUseRNEMD()){
114	>	if (simParams->getRNEMDParameters()->getUseRNEMD()){
115		currRNEMD = RNEMD_exchangeTime + currentSnapshot_->getTime();
116		}
117		needPotential = false;
#	Line 174 \| Line 174 \| namespace OpenMD {
174		thermo.saveStat();
175		saveConservedQuantity();
176
177	<	if (simParams->getUseRNEMD()) {
177	>	if (simParams->getRNEMDParameters()->getUseRNEMD()) {
178		rnemd_->getStatus();
179		}
180
#	Line 257 \| Line 257 \| namespace OpenMD {
257		mask.set(Stats::BOX_DIPOLE_X);
258		mask.set(Stats::BOX_DIPOLE_Y);
259		mask.set(Stats::BOX_DIPOLE_Z);
260	+	}
261	+
262	+	if (simParams->getPrintHeatFlux()) {
263	+	mask.set(Stats::HEATFLUX_X);
264	+	mask.set(Stats::HEATFLUX_Y);
265	+	mask.set(Stats::HEATFLUX_Z);
266		}
267
268		if (simParams->haveTaggedAtomPair() && simParams->havePrintTaggedPairDistance()) {
#	Line 265 \| Line 271 \| namespace OpenMD {
271		}
272		}
273
274	<	if (simParams->getUseRNEMD()) {
274	>	if (simParams->getRNEMDParameters()->getUseRNEMD()) {
275		mask.set(Stats::RNEMD_EXCHANGE_TOTAL);
276		}
277

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