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/* |
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* The MIT License |
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|
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Conograph (powder auto-indexing program) |
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|
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Copyright (c) <2012> <Ryoko Oishi-Tomiyasu, KEK> |
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|
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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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|
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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 LATTICEFIGUREOFMERIT_HH_ |
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#define LATTICEFIGUREOFMERIT_HH_ |
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|
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#include "../utility_data_structure/nrutil_nr.hh" |
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#include "../utility_data_structure/SymMatNplus1N.hh" |
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#include "../utility_data_structure/VecDat3.hh" |
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#include "../utility_func/transform_sym_matrix.hh" |
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#include "../utility_func/lattice_constant.hh" |
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#include "../utility_func/chToDouble.hh" |
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#include "../utility_lattice_reduction/matrix_NbyN.hh" |
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#include "../centring_type/enumCentringType.hh" |
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#include "../point_group/enumPointGroup.hh" |
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#include "../laue_group/LaueGroup.hh" |
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#include "../zparam/ZParawError.hh" |
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#include "../model_function/profile_function/global_function/enumPeakShiftFunctionType.hh" |
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#include "../bravais_type/BravaisType.hh" |
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#include "enumSortCriterion.hh" |
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#include "HKL_Q.hh" |
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#include "check_equiv.hh" |
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|
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|
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// Class for outputting information about a lattice in index file. |
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class LatticeFigureOfMerit |
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{ |
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friend inline bool operator<(const LatticeFigureOfMerit& lhs, const LatticeFigureOfMerit& rhs); |
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|
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public: |
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class SetOfFigureOfMerit |
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{ |
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private: |
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Int4 m_num_ref_figure_of_merit; |
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Int4 m_num_q_observed; |
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Double m_num_total_hkl; |
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Double m_figure_of_merit_Wolff; |
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Double m_figure_of_merit_Wu; |
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Double m_reversed_figure_of_merit; |
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|
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static string putStrFigureOfMeritWolff(const Int4& num_ref_fom){ return putLabel(SCM) + num2str(num_ref_fom); }; |
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static string putStrFigureOfMeritWu(const Int4& num_ref_fom){ return putLabel(SCWuM) + num2str(num_ref_fom); }; |
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static string putStrReversedFigureOfMeritWolff(const Int4& num_ref_fom){ return putLabel(SCRevM) + num2str(num_ref_fom); }; |
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static string putStrSymmetricFigureOfMeritWolff(const Int4& num_ref_fom){ return putLabel(SCSymM) + num2str(num_ref_fom); }; |
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|
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public: |
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SetOfFigureOfMerit(){ this->reset(); } |
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~SetOfFigureOfMerit(){} |
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|
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inline void reset() |
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{ |
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m_num_ref_figure_of_merit = 0; |
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m_num_q_observed = 0; |
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m_num_total_hkl = 0.0; |
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m_figure_of_merit_Wolff = 0.0; |
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m_figure_of_merit_Wu = 0.0; |
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m_reversed_figure_of_merit = 0.0; |
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} |
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|
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inline Int4& putNumberOfReflectionsForFigureOfMerit() { return m_num_ref_figure_of_merit; }; |
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inline Int4& putNumQobsAssociatedWithCloseHKL() { return m_num_q_observed; }; |
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inline Double& putContinuousNumberOfHKLInRange() { return m_num_total_hkl; }; |
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|
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inline const Int4& putNumQobsAssociatedWithCloseHKL() const { return m_num_q_observed; }; |
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inline const Int4& putNumberOfReflectionsForFigureOfMerit() const { return m_num_ref_figure_of_merit; }; |
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inline const Double& putContinuousNumberOfHKLInRange() const { return m_num_total_hkl; }; |
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|
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inline Double& putFigureOfMeritWolff() { return m_figure_of_merit_Wolff; }; |
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inline Double& putFigureOfMeritWu() { return m_figure_of_merit_Wu; }; |
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inline Double& putReversedFigureOfMerit() { return m_reversed_figure_of_merit; }; |
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|
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inline const Double& putFigureOfMeritWolff() const { return m_figure_of_merit_Wolff; }; |
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inline const Double& putFigureOfMeritWu() const { return m_figure_of_merit_Wu; }; |
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inline const Double& putReversedFigureOfMerit() const { return m_reversed_figure_of_merit; }; |
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|
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inline string putLabel_FigureOfMeritWolff() const { return putStrFigureOfMeritWolff(m_num_ref_figure_of_merit); }; |
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inline string putLabel_FigureOfMeritWu() const { return putStrFigureOfMeritWu(m_num_ref_figure_of_merit); }; |
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inline string putLabel_ReversedFigureOfMeritWolff() const { return putStrReversedFigureOfMeritWolff(m_num_ref_figure_of_merit); }; |
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inline string putLabel_SymmetricFigureOfMeritWolff() const { return putStrSymmetricFigureOfMeritWolff(m_num_ref_figure_of_merit); }; |
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|
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inline Double putSymmetricFigureOfMerit() const { return m_reversed_figure_of_merit * m_figure_of_merit_Wolff; }; |
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}; |
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|
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private: |
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static const NRMat<Int4> m_tmat_prim_to_face; |
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static const NRMat<Int4> m_tmat_prim_to_body; |
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static const NRMat<Int4> m_tmat_prim_to_rhomhex; |
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static const NRMat<Int4> m_tmat_prim_to_base[3]; |
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static const NRMat<Int4> m_tmat_prim_to_prim; |
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|
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BravaisType m_brat; |
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|
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// This matrix is a result of optimization, therefore, it may be not reduced. |
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// m_S_optimized.second * m_S_optimized.first * Transpose(m_S_optimized.second) is obtuse. |
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SymMat43_Double m_S_optimized; |
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|
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// The inverse of m_S_red is Buerger-reduced. |
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SymMat<Double> m_S_red; |
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|
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Double m_determ_S_red; |
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|
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SetOfFigureOfMerit m_figures_of_merit; |
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|
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// Sets m_S_red from m_S_optimized. |
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// On output, trans_mat gives the matrix such that trans_mat * m_S_red * transpose(trans_mat) = m_S_optimized.first. |
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void setInverseOfBuergerReducedForm(NRMat<Int4>& trans_mat); |
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|
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// Returns unit-cell parameters with other centrings using m_S_red. |
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void putEquivalentLatticeConstantsDegreeWithOtherCentring(const eABCaxis& abc_axis, |
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const eRHaxis& rh_axis, |
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const Double& resol, |
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vector< pair< eBravaisType, SymMat<Double> > >& ans) const; |
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|
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protected: |
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static const Double m_cv2; |
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|
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public: |
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LatticeFigureOfMerit(); |
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LatticeFigureOfMerit(const Double& rhs); // Sets only m_determ_GramMat = rhs; |
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LatticeFigureOfMerit(const BravaisType& ebrat, |
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const SymMat43_Double& S_red); |
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virtual ~LatticeFigureOfMerit(){}; |
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|
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void putMillerIndicesInRange(const Double& qrange_end, |
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const Int4& irc_type, |
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vector<HKL_Q>& cal_hkl_tray) const; |
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|
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void setDeWolffFigureOfMerit(const Int4& num_ref_figure_of_merit, const Int4& irc_type, const vector<QData>& qdata); |
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|
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void setWuFigureOfMerit(const Int4& num_ref_figure_of_merit, const vector<QData>& qdata, |
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const Double& min_thred_num_hkl, |
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const Double& max_thred_num_hkl); |
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|
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// Return false if Qdata is not set or |
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// the number of unindexed reflections is larger max_num_false_peak. |
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void setFigureOfMerit(const Int4& num_ref_figure_of_merit, const vector<QData>& qdata, |
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vector< VecDat3<Int4> >& closest_hkl_tray, |
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Vec_BOOL& Q_observed_flag); |
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|
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inline void setFigureOfMerit(const Int4& num_ref_figure_of_merit, const vector<QData>& qdata) |
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{ |
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vector< VecDat3<Int4> > closest_hkl_tray; |
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Vec_BOOL Q_observed_flag; |
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setFigureOfMerit(num_ref_figure_of_merit, qdata, closest_hkl_tray, Q_observed_flag); |
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}; |
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|
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// true : NormM has been improved. |
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// false : NormM has not been improved. |
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pair<bool, ZErrorMessage> fitLatticeParameterLinear(const vector<QData>& qdata, |
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const vector< VecDat3<Int4> >& hkl_to_fit, |
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const vector<bool>& fix_or_fit_flag, |
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const bool& output_view_flag); |
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|
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// Change the lattice constants to string. |
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inline string printOptimizedLatticeConstants(const eABCaxis& axis1, |
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const eRHaxis& axis2, |
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const Int4& precision) const; |
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|
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// Output information on the lattice. |
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void printLatticeInformation(const eABCaxis& abc_axis, |
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const eRHaxis& rh_axis, |
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const Double& resol, |
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const Int4& label_start0, |
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ostream* os) const; |
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|
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// Set-functions. |
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// This method assumes that S.second * S.first * Transpose(S.second) is obtuse. |
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void setLatticeConstants43(const BravaisType& brat, const SymMat43_Double& S); |
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|
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ZErrorMessage setLatticeConstants(const BravaisType& brat, const SymMat<Double>& S); |
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|
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Int4 checkDominantZone() const; |
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|
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// Replace m_S_optimized by m_S_red. |
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// On output, trans_mat gives the matrix such that trans_mat * m_S_red * transpose(trans_mat) equals the original m_S_optimized. |
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inline void reduceLatticeConstants(NRMat<Int4>& trans_mat); |
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|
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// The unit of alpha, beta, gamma is degree. |
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inline ZErrorMessage setLatticeConstantsDegree(const BravaisType& brat, |
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const VecDat3<Double>& length_axis, |
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const VecDat3<Double>& angle_axis); |
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|
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static void putLatticeConstantsDegree(const BravaisType& brat, |
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const SymMat<Double>& S, |
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const eABCaxis& axis1, |
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const eRHaxis& axis2, |
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VecDat3<Double>& length, VecDat3<Double>& angle); |
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|
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// Put-functions (Returns a value.) |
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inline void putOptimizedLatticeConstantsDegree(const eABCaxis& axis1, |
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const eRHaxis& axis2, |
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VecDat3<Double>& length, VecDat3<Double>& angle) const; |
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|
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inline void putReducedLatticeConstantsDegree(const eABCaxis& axis1, |
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const eRHaxis& axis2, |
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VecDat3<Double>& length, VecDat3<Double>& angle) const; |
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|
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inline Double putLatticeVolume() const { return 1.0 / sqrt(m_determ_S_red); }; |
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|
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// Put-functions (Returns a constant reference.) |
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inline const Double& putCriticalValueSquare() const { return m_cv2; }; |
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|
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inline const ePointGroup& enumLaueGroup() const { return m_brat.enumLaueGroup(); }; |
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inline const eCentringType& enumCentringType() const { return m_brat.enumCentringType(); }; |
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inline const eBravaisType& enumBravaisType() const { return m_brat.enumBravaisType(); }; |
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inline const BravaisType& putBravaisType() const { return m_brat; }; |
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|
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// The returned matrix is Buerger-reduced matrix equivalent with m_S_red_optimized. |
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inline const SymMat<Double>& putInverseOfBuergerReducedForm() const { return m_S_red; }; |
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|
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inline const SymMat43_Double& putOptimizedForm() const { return m_S_optimized; }; |
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inline SymMat<Double> putSellingReducedForm() const { return transform_sym_matrix(m_S_optimized.second, m_S_optimized.first); }; |
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|
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inline const Double& putDeterminantOfGramMatrix() const { return m_determ_S_red; }; |
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inline const SetOfFigureOfMerit& putFiguresOfMerit() const { return m_figures_of_merit; }; |
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|
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// Put-functions (Returns a non-constant reference.) |
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// Returns almost equivalent unit-cell parameters of different centring-types. |
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void putEquivalentLatticeConstantsDegreeWithOtherCentring(const eABCaxis& abc_axis, |
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const eRHaxis& rh_axis, |
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const Double& resol, |
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vector< pair< eBravaisType, pair< VecDat3<Double>, VecDat3<Double> > > >& ans) const; |
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|
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static bool cmpFOMdeWolff(const LatticeFigureOfMerit& lhs, const LatticeFigureOfMerit& rhs) |
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{ |
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return lhs.m_figures_of_merit.putFigureOfMeritWolff() > rhs.m_figures_of_merit.putFigureOfMeritWolff(); |
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} |
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|
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static bool cmpFOMWu(const LatticeFigureOfMerit& lhs, const LatticeFigureOfMerit& rhs) |
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{ |
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return lhs.m_figures_of_merit.putFigureOfMeritWu() > rhs.m_figures_of_merit.putFigureOfMeritWu(); |
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} |
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|
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static bool cmpFOMReversed(const LatticeFigureOfMerit& lhs, const LatticeFigureOfMerit& rhs) |
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{ |
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return lhs.m_figures_of_merit.putReversedFigureOfMerit() > rhs.m_figures_of_merit.putReversedFigureOfMerit(); |
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} |
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|
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static bool cmpFOMSymmetric(const LatticeFigureOfMerit& lhs, const LatticeFigureOfMerit& rhs) |
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{ |
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return lhs.m_figures_of_merit.putSymmetricFigureOfMerit() > rhs.m_figures_of_merit.putSymmetricFigureOfMerit(); |
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} |
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|
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// For GUI |
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const BravaisType &getref_m_brat() const {return m_brat;} |
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BravaisType &getref_m_brat() {return m_brat;} |
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const SetOfFigureOfMerit &getref_m_figures_of_merit() const {return m_figures_of_merit;} |
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SetOfFigureOfMerit &getref_m_figures_of_merit() {return m_figures_of_merit;} |
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const SymMat43_Double &getref_m_S_red_optimized() const {return m_S_optimized;} |
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SymMat43_Double &getref_m_S_red_optimized() {return m_S_optimized;} |
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const Double &getref_m_determ_S_red() const {return m_determ_S_red;} |
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Double &getref_m_determ_S_red() {return m_determ_S_red;} |
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const SymMat<Double> &getref_m_S_red() const {return m_S_red;} |
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SymMat<Double> &getref_m_S_red() {return m_S_red;} |
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|
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}; |
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|
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|
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inline string LatticeFigureOfMerit::printOptimizedLatticeConstants(const eABCaxis& axis1, |
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const eRHaxis& axis2, |
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const Int4& precision) const |
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{ |
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VecDat3<Double> length_axis, angle_axis; |
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putOptimizedLatticeConstantsDegree(axis1, axis2, length_axis, angle_axis); |
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return chToString(length_axis, angle_axis, precision); |
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} |
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|
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|
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inline void LatticeFigureOfMerit::putOptimizedLatticeConstantsDegree(const eABCaxis& axis1, |
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const eRHaxis& axis2, |
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VecDat3<Double>& length_axis, VecDat3<Double>& angle_axis) const |
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{ |
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putLatticeConstantsDegree( m_brat, m_S_optimized.first, axis1, axis2, length_axis, angle_axis ); |
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} |
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|
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|
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inline void LatticeFigureOfMerit::putReducedLatticeConstantsDegree( |
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const eABCaxis& axis1, |
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const eRHaxis& axis2, VecDat3<Double>& length_axis, VecDat3<Double>& angle_axis) const |
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{ |
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putLatticeConstantsDegree( m_brat, this->putInverseOfBuergerReducedForm(), |
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axis1, axis2, length_axis, angle_axis ); |
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} |
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|
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|
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|
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inline ZErrorMessage LatticeFigureOfMerit::setLatticeConstantsDegree(const BravaisType& brat, |
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const VecDat3<Double>& length, |
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const VecDat3<Double>& angle) |
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{ |
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LaueGroup lg(brat.enumLaueGroup()); |
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ZErrorMessage zerr = lg->checkLatticeConstantError(length, angle); |
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if( zerr.putErrorType() != ZErrorNoError ) return zerr; |
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|
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SymMat<Double> Sval(3); |
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calCoParameter(length, angle, Sval); |
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|
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return this->setLatticeConstants(brat, Sval); |
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} |
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|
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inline void LatticeFigureOfMerit::reduceLatticeConstants(NRMat<Int4>& trans_mat) |
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{ |
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// trans_mat * m_S_red * transpose(trans_mat) = m_S_optimized.first(old). |
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setInverseOfBuergerReducedForm(trans_mat); |
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// m_S_optimized.first(new) = m_S_red. |
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m_S_optimized.first = m_S_red; |
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|
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// m_S_optimized.second(new) * m_S_optimized.first(new) * transpose(m_S_optimized.second(new)) |
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// = m_S_optimized.second(old) * m_S_optimized.first(old) * transpose(m_S_optimized.second(old)) is Delone reduced. |
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m_S_optimized.second = mprod(m_S_optimized.second, trans_mat); |
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} |
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|
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|
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template<class T> |
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inline T norm(const VecDat3<Int4>& lhs, const SymMat<T>& rhs) |
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{ |
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assert( rhs.size() >= 3 ); |
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|
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return rhs(0,0)*(lhs[0]*lhs[0]) + rhs(1,1)*(lhs[1]*lhs[1]) + rhs(2,2)*(lhs[2]*lhs[2]) |
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+ ( rhs(0,1)*(lhs[0]*lhs[1]) + rhs(0,2)*(lhs[0]*lhs[2]) + rhs(1,2)*(lhs[1]*lhs[2]) )*2.0; |
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} |
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|
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|
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inline bool operator<(const LatticeFigureOfMerit& lhs, const LatticeFigureOfMerit& rhs) |
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{ |
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return lhs.m_determ_S_red < rhs.m_determ_S_red; |
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} |
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|
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void putTransformMatrixToBuergerReduced(const SymMat<Double>& S, NRMat<Int4>& trans_mat); |
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|
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#endif /*LATTICEFIGUREOFMERIT_HH_*/ |
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