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/* |
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* The MIT License |
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Conograph (powder auto-indexing program) |
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Copyright (c) <2012> <Ryoko Oishi-Tomiyasu, KEK> |
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Permission is hereby granted, free of charge, to any person obtaining a copy |
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of this software and associated documentation files (the "Software"), to deal |
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in the Software without restriction, including without limitation the rights |
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to use, copy, modify, merge, publish, distribute, sublicense, and/or sell |
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copies of the Software, and to permit persons to whom the Software is |
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furnished to do so, subject to the following conditions: |
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The above copyright notice and this permission notice shall be included in |
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all copies or substantial portions of the Software. |
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|
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THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR |
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IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, |
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FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE |
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AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER |
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LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, |
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OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN |
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THE SOFTWARE. |
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* |
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*/ |
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#ifndef _LATTICE_CONSTANT_HH_ |
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#define _LATTICE_CONSTANT_HH_ |
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#include"../RietveldAnalysisTypes.hh" |
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#include"../utility_data_structure/SymMat.hh" |
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#include"../utility_data_structure/VecDat3.hh" |
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#include"../utility_data_structure/SymMatWCovar.hh" |
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inline const Int4& PNLatConst() |
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{ |
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static const Int4 PNLatConst = 6; // The number of parameters for the isotropic Debye-Waller factor. |
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return PNLatConst; |
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} |
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inline const Int4& PNXYZ() |
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{ |
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static const Int4 PNXYZ = 3; |
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return PNXYZ; |
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} |
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// calculate S(i.e. A*,B*,C*,D*,E*,F*) from the lattice_constants a, b, c, alpha, beta, gamma(deg). |
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void calCoParameter(const VecDat3<Double>&, const VecDat3<Double>&, SymMat<Double>&); |
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// calculate the lattice_constants a, b, c, alpha, beta, gamma(deg) from S(i.e. A*,B*,C*,D*,E*,F*). |
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void calLatticeConstant(const SymMat<Double>&, VecDat3<Double>&, VecDat3<Double>&); |
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// calculate the lattice_constants a, b, c, alpha, beta, gamma(deg) from S(i.e. A*,B*,C*,D*,E*,F*). |
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void calLatticeConstant(const SymMatWCovar&, VecDat3<Double>&, VecDat3<Double>&, SymMat<Double>& LatConst_covar); |
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#endif /*LATTICE_CONSTANT_HH_*/ |
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