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root/OpenMD/trunk/src/integrators/NVT.cpp
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Comparing trunk/src/integrators/NVT.cpp (file contents):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 271 by tim, Mon Jan 17 16:58:32 2005 UTC

# Line 46 | Line 46 | namespace oopse {
46  
47   namespace oopse {
48  
49 < NVT::NVT(SimInfo* info) : VelocityVerletIntegrator(info), chiTolerance_ (1e-6) {
49 > NVT::NVT(SimInfo* info) : VelocityVerletIntegrator(info), chiTolerance_ (1e-6), maxIterNum_(4) {
50  
51      Globals* simParams = info_->getSimParams();
52  
53 <    if (simParams->getUseInitXSstate()) {
53 >    if (!simParams->getUseInitXSstate()) {
54          Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
55          currSnapshot->setChi(0.0);
56          currSnapshot->setIntegralOfChiDt(0.0);

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