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namespace oopse { |
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static IntegratorBuilder<NPTf>* NPTfCreator = new IntegratorBuilder<NPTf>("NPTf"); |
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// Basic non-isotropic thermostating and barostating via the Melchionna |
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// modification of the Hoover algorithm: |
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// |
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double NPTf::calcConservedQuantity(){ |
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chi= currentSnapshot_->getChi(); |
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integralOfChidt = currentSnapshot_->getIntegralOfChiDt(); |
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loadEta(); |
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// We need NkBT a lot, so just set it here: This is the RAW number |
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// of integrableObjects, so no subtraction or addition of constraints or |
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// orientational degrees of freedom: |
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NkBT = info_->getNGlobalIntegrableObjects()*OOPSEConstant::kB *targetTemp; |
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// fkBT is used because the thermostat operates on more degrees of freedom |
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// than the barostat (when there are particles with orientational degrees |
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// of freedom). |
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fkBT = info_->getNdf()*OOPSEConstant::kB *targetTemp; |
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double conservedQuantity; |
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double totalEnergy; |
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double thermostat_kinetic; |
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void NPTf::loadEta() { |
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eta= currentSnapshot_->getEta(); |
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if (!eta.isDiagonal()) { |
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sprintf( painCave.errMsg, |
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"NPTi error: the diagonal elements of are eta matrix is not same or etaMat is not a diagonal matrix"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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//if (!eta.isDiagonal()) { |
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// sprintf( painCave.errMsg, |
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// "NPTf error: the diagonal elements of eta matrix are not the same or etaMat is not a diagonal matrix"); |
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// painCave.isFatal = 1; |
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// simError(); |
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> |
//} |
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} |
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void NPTf::saveEta() { |
