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namespace oopse { |
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< |
NVT::NVT(SimInfo* info) : VelocityVerletIntegrator(info), chiTolerance_ (1e-6) { |
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> |
NVT::NVT(SimInfo* info) : VelocityVerletIntegrator(info), chiTolerance_ (1e-6), maxIterNum_(4) { |
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Globals* simParams = info_->getSimParams(); |
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< |
if (simParams->getUseInitXSstate()) { |
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> |
if (!simParams->getUseInitXSstate()) { |
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Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
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currSnapshot->setChi(0.0); |
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currSnapshot->setIntegralOfChiDt(0.0); |