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namespace oopse { |
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static IntegratorBuilder<NPTi>* NPTiCreator = new IntegratorBuilder<NPTi>("NPTi"); |
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// Basic isotropic thermostating and barostating via the Melchionna |
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// modification of the Hoover algorithm: |
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// |
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void NPTi::loadEta() { |
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Mat3x3d etaMat = currentSnapshot_->getEta(); |
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eta = etaMat(0,0); |
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if (fabs(etaMat(1,1) - eta) >= oopse::epsilon || fabs(etaMat(1,1) - eta) >= oopse::epsilon || !etaMat.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 (fabs(etaMat(1,1) - eta) >= oopse::epsilon || fabs(etaMat(1,1) - eta) >= oopse::epsilon || !etaMat.isDiagonal()) { |
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// sprintf( painCave.errMsg, |
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// "NPTi 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 NPTi::saveEta() { |