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

Comparing trunk/src/integrators/VelocityVerletIntegrator.cpp (file contents):
Revision 1360 by cli2, Mon Sep 7 16:31:51 2009 UTC vs.
Revision 1368 by skuang, Mon Oct 19 13:39:04 2009 UTC

#	Line 98 \| Line 98 \| namespace oopse {
98		thermo.saveStat();
99		saveConservedQuantity();
100		if (simParams->getUseRNEMD())
101	<	rnemd_->getStatus();
101	>	rnemd_->getStarted();
102
103		statWriter->writeStat(currentSnapshot_->statData);
104
#	Line 109 \| Line 109 \| namespace oopse {
109		currReset = resetTime + currentSnapshot_->getTime();
110		}
111		if (simParams->getUseRNEMD()){
112	<	currRNEMD = RNEMD_swapTime + currentSnapshot_->getTime();
112	>	currRNEMD = RNEMD_exchangeTime + currentSnapshot_->getTime();
113		}
114		needPotential = false;
115		needStress = false;
#	Line 160 \| Line 160 \| namespace oopse {
160		}
161		}
162		if (useRNEMD) {
163	+	rnemd_->collectData();
164		if (currentSnapshot_->getTime() >= currRNEMD) {
165	<	rnemd_->doSwap();
166	<	currRNEMD += RNEMD_swapTime;
165	>	rnemd_->doRNEMD();
166	>	currRNEMD += RNEMD_exchangeTime;
167		}
168		}
169
#	Line 177 \| Line 178 \| namespace oopse {
178		thermo.saveStat();
179		saveConservedQuantity();
180
181	<	if (simParams->getUseRNEMD())
181	>	if (simParams->getUseRNEMD()) {
182		rnemd_->getStatus();
183	+	}
184
185		statWriter->writeStat(currentSnapshot_->statData);
186
#	Line 266 \| Line 268 \| namespace oopse {
268		}
269
270		if (simParams->getUseRNEMD()) {
271	<	mask.set(Stats::RNEMD_SWAP_TOTAL);
271	>	mask.set(Stats::RNEMD_EXCHANGE_TOTAL);
272		}
273	<
273	>
274
275	<	return new StatWriter(info_->getStatFileName(), mask);
275	>	return new StatWriter(info_->getStatFileName(), mask);
276		}
277
278

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