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#include "brains/SimInfo.hpp" |
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#include "brains/Thermo.hpp" |
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#include "integrators/IntegratorCreator.hpp" |
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#include "integrators/NPTf.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "utils/OOPSEConstant.hpp" |
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#include "utils/simError.h" |
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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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// |
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// Hoover, W. G., 1986, Phys. Rev. A, 34, 2499. |
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NPTf::NPTf (SimInfo* info): NPT(info){ |
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} |
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void NPTf::evolveEtaA() { |
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int i, j; |
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} |
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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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} |
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void NPTf::saveEta() { |
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currentSnapshot_->setEta(eta); |
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} |
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} |
