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/[conograph]/Conograph/trunk/src/lattice_symmetry/LatticeFigureOfMeritToDisplay.hh

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revision 32 by rtomiyasu, Mon Jul 7 02:35:51 2014 UTC revision 33 by rtomiyasu, Wed Sep 7 04:38:51 2016 UTC
# Line 30  THE SOFTWARE. Line 30  THE SOFTWARE.
30  #include <map>  #include <map>
31  #include "LatticeFigureOfMeritZeroShift.hh"  #include "LatticeFigureOfMeritZeroShift.hh"
32  #include "../utility_data_structure/range.hh"  #include "../utility_data_structure/range.hh"
33    #include "../qc/reflection_conditions.hh"
34    
35    
36  // Class for outputting information about a lattice in IGOR file.  // Class for outputting information about a lattice in IGOR file.
# Line 46  private: Line 47  private:
47          vector< VecDat3<Int4> > m_hkl_to_fit;          vector< VecDat3<Int4> > m_hkl_to_fit;
48          vector<bool> m_fix_or_fit_flag; // 0:fix, 1:fit.          vector<bool> m_fix_or_fit_flag; // 0:fix, 1:fit.
49    
50            // If this is negative value, only the reflection conditions derived from the Bravais type are considered.
51            Int4 m_type_of_reflection_conditions;
52    
53          // for GUI          // for GUI
54          bool m_showsTicks;          bool m_showsTicks;
55    
# Line 93  public: Line 97  public:
97    
98          inline const vector<QData>& putQDataModifiedWithNewPeakShiftParam() const { return m_qdata; };          inline const vector<QData>& putQDataModifiedWithNewPeakShiftParam() const { return m_qdata; };
99    
100          // Return false if Qdata is not set or          inline void setDeWolffFigureOfMerit(const Int4& num_ref_figure_of_merit){ m_latfom.setDeWolffFigureOfMerit(num_ref_figure_of_merit, m_type_of_reflection_conditions, m_qdata); };
         // the number of unindexed reflections is larger max_num_false_peak.  
101          inline void setFigureOfMerit(const Int4& num_ref_figure_of_merit){ m_latfom.setFigureOfMerit(num_ref_figure_of_merit, m_qdata); };          inline void setFigureOfMerit(const Int4& num_ref_figure_of_merit){ m_latfom.setFigureOfMerit(num_ref_figure_of_merit, m_qdata); };
102    
103            void setTypeOfSystematicAbsences(const Int4& arg);
104            inline string putShortStringTypeOfSystematicAbsences() const
105            {
106                    return putInformationOnReflectionConditions(this->putLatticeFigureOfMerit().putBravaisType(), m_type_of_reflection_conditions).putShortStringType();
107            };
108            inline const string& putStringTypeOfSystematicAbsences() const
109            {
110                    return putInformationOnReflectionConditions(this->putLatticeFigureOfMerit().putBravaisType(), m_type_of_reflection_conditions).putStringType();
111            };
112            inline const string& putStringReflectionConditions() const
113            {
114                 return putInformationOnReflectionConditions(this->putLatticeFigureOfMerit().putBravaisType(), m_type_of_reflection_conditions).putStringConditions();
115            };
116            inline const DataReflectionConditions& putDataOnReflectionConditions() const
117            {
118                 return putInformationOnReflectionConditions(this->putLatticeFigureOfMerit().putBravaisType(), m_type_of_reflection_conditions);
119            };
120    
121    
122          // Resets m_associated_hkl_tray and q-values in m_cal_hkl_tray.          // Resets m_associated_hkl_tray and q-values in m_cal_hkl_tray.
123          void resetQValuesInRange(const Int4& num_fit_data);          void resetQValuesInRange(const Int4& num_fit_data);
124          // Resets m_associated_hkl_tray and m_cal_hkl_tray.          // Resets m_associated_hkl_tray and m_cal_hkl_tray.
# Line 182  inline ZErrorMessage LatticeFigureOfMeri Line 204  inline ZErrorMessage LatticeFigureOfMeri
204                                                                                          VCData::putPeakQData().size(), m_qdata);                                                                                          VCData::putPeakQData().size(), m_qdata);
205  };  };
206    
207    
208    inline VecDat3<Int4> product_hkl(const VecDat3<Int4>& lhs, const NRMat<Int4>& rhs)
209    {
210            assert( rhs.nrows() >= 3 && rhs.ncols() == 3 );
211    
212            VecDat3<Int4> ans;
213            ans[0] = lhs[0]*rhs[0][0] + lhs[1]*rhs[1][0] + lhs[2]*rhs[2][0];
214            ans[1] = lhs[0]*rhs[0][1] + lhs[1]*rhs[1][1] + lhs[2]*rhs[2][1];
215            ans[2] = lhs[0]*rhs[0][2] + lhs[1]*rhs[1][2] + lhs[2]*rhs[2][2];
216            return ans;
217    }
218    
219    
220  inline void LatticeFigureOfMeritToDisplay::reduceLatticeConstants()  inline void LatticeFigureOfMeritToDisplay::reduceLatticeConstants()
221  {  {
222          NRMat<Int4> trans_mat;          NRMat<Int4> trans_mat;
223            // trans_mat * m_latfom.m_S_optimized.first(new) * transpose(trans_mat) = m_latfom.m_S_optimized.first(old).
224          m_latfom.reduceLatticeConstants(trans_mat);          m_latfom.reduceLatticeConstants(trans_mat);
225    
226          for(vector<HKL_Q>::iterator it=m_cal_hkl_tray.begin(); it<m_cal_hkl_tray.end(); it++)          for(vector<HKL_Q>::iterator it=m_cal_hkl_tray.begin(); it<m_cal_hkl_tray.end(); it++)
# Line 198  inline void LatticeFigureOfMeritToDispla Line 234  inline void LatticeFigureOfMeritToDispla
234          }          }
235  };  };
236    
237    inline bool cmpDeWolff(const LatticeFigureOfMeritToDisplay& lhs, const LatticeFigureOfMeritToDisplay& rhs)
238    {
239            return lhs.putLatticeFigureOfMerit().putFiguresOfMerit().putFigureOfMeritWolff()
240                            > rhs.putLatticeFigureOfMerit().putFiguresOfMerit().putFigureOfMeritWolff();
241    }
242    
243    
244  #endif /*LatticeFigureOfMeritToDisplay_HH_*/  #endif /*LatticeFigureOfMeritToDisplay_HH_*/
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