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Revision 16 - (hide annotations) (download) (as text)
Fri Apr 26 08:50:24 2013 UTC (10 years, 10 months ago) by rtomiyasu
File MIME type: text/x-c++src
File size: 21627 byte(s) 
Modifications for GUI development.
1 rtomiyasu 3 /*
2     * The MIT License
3    
4     Conograph (powder auto-indexing program)
5    
6     Copyright (c) <2012> <Ryoko Oishi-Tomiyasu, KEK>
7    
8     Permission is hereby granted, free of charge, to any person obtaining a copy
9     of this software and associated documentation files (the "Software"), to deal
10     in the Software without restriction, including without limitation the rights
11     to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
12     copies of the Software, and to permit persons to whom the Software is
13     furnished to do so, subject to the following conditions:
14    
15     The above copyright notice and this permission notice shall be included in
16     all copies or substantial portions of the Software.
17    
18     THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
19     IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
20     FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
21     AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
22     LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
23     OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
24     THE SOFTWARE.
25     *
26     */
27     #include "../utility_func/chToDouble.hh"
28     #include "../utility_lattice_reduction/put_Minkowski_reduced_lattice.hh"
29     #include "OutputInfo.hh"
30     #include "ReducedLatticeToCheckBravais.hh"
31     #include "LatticeFigureOfMeritToCheckSymmetry.hh"
32    
33     const string LatticeFigureOfMeritToCheckSymmetry::CS_LABEL[NUM_LS] =
34     { "01", "02", "03", "04", "05", "06", "07", "08", "09", "10", "11", "12", "13", "14" };
35    
36 rtomiyasu 16 // default c'tor for GUI
37     LatticeFigureOfMeritToCheckSymmetry::LatticeFigureOfMeritToCheckSymmetry()
38     : m_label(-1),
39     m_S_red( SymMat43_VCData( SymMat<VCData>(3), NRMat<Int4>(4,3) ) )
40     {
41     m_num_lattice_found = 0;
42     }
43    
44    
45 rtomiyasu 3 LatticeFigureOfMeritToCheckSymmetry::LatticeFigureOfMeritToCheckSymmetry(const Double& rhs)
46     : m_label(-1), m_latfom(rhs),
47     m_S_red( SymMat43_VCData( SymMat<VCData>(3), NRMat<Int4>(4,3) ) )
48     {
49     }
50    
51    
52     LatticeFigureOfMeritToCheckSymmetry::LatticeFigureOfMeritToCheckSymmetry(const BravaisType& brat,
53     const SymMat43_VCData& S,
54     const ePeakShiftFunctionType& type,
55     const Double& wave_length,
56     const vector<ZParawError>& peak_shift_param_rad)
57     : m_label(-1),
58     m_S_red( SymMat43_VCData( SymMat<VCData>(3), NRMat<Int4>(4,3) ) )
59     {
60     this->setLatticeConstants43(brat, S);
61     m_latfom.setPeakShiftParamRadian(type, wave_length, peak_shift_param_rad);
62     m_num_lattice_found = 0;
63     }
64    
65    
66     #ifdef DEBUG
67     static bool checkInitialLatticeParameters(
68     const BravaisType& brat,
69     const SymMat43_VCData& S_red)
70     {
71     const SymMat<Double> dbl_S_red( chToDouble(S_red.first) );
72    
73     if( brat.enumPointGroup() == Ci && brat.enumBravaisLattice() == Prim )
74     {
75     assert( dbl_S_red(2,2)*0.9999 < dbl_S_red(1,1) && dbl_S_red(1,1)*0.9999 < dbl_S_red(0,0)
76     && fabs( dbl_S_red(0,1) ) * 1.9999 < dbl_S_red(1,1)
77     && fabs( dbl_S_red(0,2) ) * 1.9999 < dbl_S_red(2,2)
78     && fabs( dbl_S_red(1,2) ) * 1.9999 < dbl_S_red(2,2) );
79     }
80     else if( brat.enumPointGroup() == C2h_Y && brat.enumBravaisLattice() == Prim )
81     {
82     assert( 0.0 <= dbl_S_red(0,2) && dbl_S_red(2,2)*0.9999 < dbl_S_red(0,0)
83     && fabs( dbl_S_red(0,2) ) * 1.9999 < dbl_S_red(2,2) && fabs( dbl_S_red(0,2) ) * 1.9999 < dbl_S_red(0,0) );
84     }
85     else if( brat.enumPointGroup() == C2h_Z && brat.enumBravaisLattice() == Prim )
86     {
87     assert( 0.0 <= dbl_S_red(0,1) && dbl_S_red(1,1)*0.9999 < dbl_S_red(0,0)
88     && fabs( dbl_S_red(0,1) ) * 1.9999 < dbl_S_red(0,0) && fabs( dbl_S_red(0,1) ) * 1.9999 < dbl_S_red(1,1) );
89     }
90     else if( brat.enumPointGroup() == C2h_X && brat.enumBravaisLattice() == Prim )
91     {
92     assert( 0.0 <= dbl_S_red(1,2) && dbl_S_red(2,2)*0.9999 < dbl_S_red(1,1)
93     && fabs( dbl_S_red(1,2) ) * 1.9999 < dbl_S_red(1,1) && fabs( dbl_S_red(1,2) ) * 1.9999 < dbl_S_red(2,2) );
94     }
95     else if( brat.enumPointGroup() == C2h_Y && brat.enumBravaisLattice() == BaseZ )
96     {
97     assert( 0.0 <= dbl_S_red(0,2) && fabs( dbl_S_red(0,2) ) * 1.9999 < dbl_S_red(2,2) && fabs( dbl_S_red(0,2) ) * 0.9999 < dbl_S_red(0,0) );
98     }
99     else if( brat.enumPointGroup() == C2h_Z && brat.enumBravaisLattice() == BaseX )
100     {
101     assert( 0.0 <= dbl_S_red(0,1) && fabs( dbl_S_red(0,1) ) * 1.9999 < dbl_S_red(0,0) && fabs( dbl_S_red(0,1) ) * 0.9999 < dbl_S_red(1,1) );
102     }
103     else if( brat.enumPointGroup() == C2h_X && brat.enumBravaisLattice() == BaseY )
104     {
105     assert( 0.0 <= dbl_S_red(1,2) && fabs( dbl_S_red(1,2) ) * 1.9999 < dbl_S_red(1,1) && fabs( dbl_S_red(1,2) ) * 0.9999 < dbl_S_red(2,2) );
106     }
107     else if( brat.enumPointGroup() == D2h
108     && brat.enumBravaisLattice() != BaseX
109     && brat.enumBravaisLattice() != BaseY
110     && brat.enumBravaisLattice() != BaseZ )
111     {
112     assert( dbl_S_red(2,2)*0.9999 < dbl_S_red(1,1) && dbl_S_red(1,1)*0.9999 < dbl_S_red(0,0) );
113     }
114    
115     const SymMat<VCData> S_super = transform_sym_matrix(S_red.second, S_red.first);
116     assert( S_super(0,1) <= VCData()
117     && S_super(0,2) <= VCData()
118     && S_super(0,3) <= VCData()
119     && S_super(1,2) <= VCData()
120     && S_super(1,3) <= VCData()
121     && S_super(2,3) <= VCData() );
122    
123     SymMat<VCData> S_red_cp = S_red.first;
124     cal_average_crystal_system(brat.enumPointGroup(), S_red_cp);
125     assert( S_red.first(0,0).putVecCoef() == S_red_cp(0,0).putVecCoef() );
126     assert( S_red.first(1,1).putVecCoef() == S_red_cp(1,1).putVecCoef() );
127     assert( S_red.first(2,2).putVecCoef() == S_red_cp(2,2).putVecCoef() );
128     assert( S_red.first(0,1).putVecCoef() == S_red_cp(0,1).putVecCoef() );
129     assert( S_red.first(0,2).putVecCoef() == S_red_cp(0,2).putVecCoef() );
130     assert( S_red.first(1,2).putVecCoef() == S_red_cp(1,2).putVecCoef() );
131    
132     return true;
133     }
134     #endif
135    
136    
137     void LatticeFigureOfMeritToCheckSymmetry::setLatticeConstants43(const BravaisType& brat, const SymMat43_VCData& S)
138     {
139     m_S_red = S;
140     assert( checkInitialLatticeParameters(brat, m_S_red) );
141    
142     m_latfom.setLatticeConstants43(brat, SymMat43_Double(chToDouble(m_S_red.first), m_S_red.second));
143     m_num_lattice_found = 0;
144     // for(Int4 i=0; i<NUM_LS; i++) m_lattice_equiv[i].clear();
145     }
146    
147    
148    
149    
150     bool LatticeFigureOfMeritToCheckSymmetry::checkIfLatticeIsMonoclinic(const ePointGroup& epg_new,
151     const Double& cv2,
152     map< SymMat<VCData>, NRMat<Int4> >& ans) const
153     {
154     ans.clear();
155    
156     SymMat<VCData> ans0 = m_S_red.first;
157     cal_average_crystal_system(C2h_X, ans0);
158    
159     SymMat<VCData> S_red(3);
160     NRMat<Int4> trans_mat2;
161     if( check_equiv_m(ans0, m_S_red.first, cv2 ) )
162     {
163     if( epg_new == C2h_X )
164     {
165     S_red = ans0;
166     trans_mat2 = m_S_red.second;
167     putMinkowskiReducedMonoclinicP(1, 2, S_red, trans_mat2);
168     }
169     else if( epg_new == C2h_Y )
170     {
171     S_red = transform_sym_matrix(put_matrix_YXZ(), ans0);
172     trans_mat2 = mprod(m_S_red.second, put_matrix_YXZ());
173     putMinkowskiReducedMonoclinicP(0, 2, S_red, trans_mat2);
174     }
175     else // if( epg_new == C2h_Z )
176     {
177     S_red = transform_sym_matrix(put_matrix_YZX(), ans0);
178     trans_mat2 = mprod(m_S_red.second, put_matrix_ZXY());
179     putMinkowskiReducedMonoclinicP(0, 1, S_red, trans_mat2);
180     }
181     ans.insert( SymMat43_VCData( S_red, trans_mat2) );
182     }
183    
184     ans0 = m_S_red.first;
185     cal_average_crystal_system(C2h_Y, ans0);
186     if( check_equiv_m(ans0, m_S_red.first, cv2 ) )
187     {
188     if( epg_new == C2h_X )
189     {
190     S_red = transform_sym_matrix(put_matrix_YXZ(), ans0);
191     trans_mat2 = mprod(m_S_red.second, put_matrix_YXZ());
192     putMinkowskiReducedMonoclinicP(1, 2, S_red, trans_mat2);
193     }
194     else if( epg_new == C2h_Y )
195     {
196     S_red = ans0;
197     trans_mat2 = m_S_red.second;
198     putMinkowskiReducedMonoclinicP(0, 2, S_red, trans_mat2);
199     }
200     else // if( epg_new == C2h_Z )
201     {
202     S_red = transform_sym_matrix(put_matrix_XZY(), ans0);
203     trans_mat2 = mprod(m_S_red.second, put_matrix_XZY());
204     putMinkowskiReducedMonoclinicP(0, 1, S_red, trans_mat2);
205     }
206     ans.insert( SymMat43_VCData( S_red, trans_mat2) );
207     }
208    
209     ans0 = m_S_red.first;
210     cal_average_crystal_system(C2h_Z, ans0);
211     if( check_equiv_m(ans0, m_S_red.first, cv2 ) )
212     {
213     if( epg_new == C2h_X )
214     {
215     S_red = transform_sym_matrix(put_matrix_ZXY(), ans0);
216     trans_mat2 = mprod(m_S_red.second, put_matrix_YZX());
217     putMinkowskiReducedMonoclinicP(1, 2, S_red, trans_mat2);
218     }
219     else if( epg_new == C2h_Y )
220     {
221     S_red = transform_sym_matrix(put_matrix_XZY(), ans0);
222     trans_mat2 = mprod(m_S_red.second, put_matrix_XZY());
223     putMinkowskiReducedMonoclinicP(0, 2, S_red, trans_mat2);
224     }
225     else // if( epg_new == C2h_Z )
226     {
227     S_red = ans0;
228     trans_mat2 = m_S_red.second;
229     putMinkowskiReducedMonoclinicP(0, 1, S_red, trans_mat2);
230     }
231     ans.insert( SymMat43_VCData( S_red, trans_mat2) );
232     }
233    
234     return !( ans.empty() );
235     }
236    
237    
238     bool LatticeFigureOfMeritToCheckSymmetry::checkIfLatticeIsOrthorhombic(const Double& cv2,
239     map< SymMat<VCData>, NRMat<Int4> >& ans) const
240     {
241     ans.clear();
242    
243     const BravaisType& brat = m_latfom.putBravaisType();
244    
245     SymMat<VCData> ans0 = m_S_red.first;
246     cal_average_crystal_system(D2h, ans0);
247     if( check_equiv_m(ans0, m_S_red.first, cv2 ) )
248     {
249     if( brat.enumBravaisLattice() == BaseX )
250     {
251     if( ans0(1,1) < ans0(2,2) )
252     {
253     ans.insert( SymMat43_VCData( transform_sym_matrix(put_matrix_ZYX(), ans0), mprod( m_S_red.second, put_matrix_ZYX() ) ) );
254     }
255     else
256     {
257     ans.insert( SymMat43_VCData( transform_sym_matrix(put_matrix_YZX(), ans0), mprod( m_S_red.second, put_matrix_ZXY() ) ) );
258     }
259     }
260     else if( brat.enumBravaisLattice() == BaseY )
261     {
262     if( ans0(0,0) < ans0(2,2) )
263     {
264     ans.insert( SymMat43_VCData( transform_sym_matrix(put_matrix_ZXY(), ans0), mprod( m_S_red.second, put_matrix_YZX() ) ) );
265     }
266     else
267     {
268     ans.insert( SymMat43_VCData( transform_sym_matrix(put_matrix_XZY(), ans0), mprod( m_S_red.second, put_matrix_XZY() ) ) );
269     }
270     }
271     else if( brat.enumBravaisLattice() == BaseZ )
272     {
273     if( ans0(0,0) < ans0(1,1) )
274     {
275     ans.insert( SymMat43_VCData( transform_sym_matrix(put_matrix_YXZ(), ans0), mprod( m_S_red.second, put_matrix_YXZ() ) ) );
276     }
277     else
278     {
279     ans.insert( SymMat43_VCData( transform_sym_matrix(put_matrix_XYZ(), ans0), m_S_red.second ) );
280     }
281     }
282     else
283     {
284     NRMat<Int4> trans_mat = m_S_red.second;
285     putMinkowskiReducedOrthorhombic(brat.enumBravaisLattice(), ans0, trans_mat);
286     ans.insert( SymMat43_VCData(ans0, trans_mat ) );
287     }
288     return true;
289     }
290     return false;
291     }
292    
293    
294     bool LatticeFigureOfMeritToCheckSymmetry::checkIfLatticeIsTetragonal(const Double& cv2,
295     map< SymMat<VCData>, NRMat<Int4> >& ans) const
296     {
297     ans.clear();
298    
299     SymMat<VCData> ans0 = m_S_red.first;
300     cal_average_crystal_system(D4h_X, ans0);
301     if( check_equiv_m(ans0, m_S_red.first, cv2 ) )
302     {
303     ans.insert( SymMat43_VCData(
304     transform_sym_matrix(put_matrix_YZX(), ans0), mprod( m_S_red.second, put_matrix_ZXY() ) ) );
305     }
306    
307     ans0 = m_S_red.first;
308     cal_average_crystal_system(D4h_Y, ans0);
309     if( check_equiv_m(ans0, m_S_red.first, cv2 ) )
310     {
311     ans.insert( SymMat43_VCData(
312     transform_sym_matrix(put_matrix_XZY(), ans0), mprod( m_S_red.second, put_matrix_XZY() ) ) );
313     }
314    
315     ans0 = m_S_red.first;
316     cal_average_crystal_system(D4h_Z, ans0);
317     if( check_equiv_m(ans0, m_S_red.first, cv2 ) )
318     {
319     ans.insert( SymMat43_VCData(ans0, m_S_red.second ) );
320     }
321    
322     return !( ans.empty() );
323     }
324    
325    
326    
327    
328     bool LatticeFigureOfMeritToCheckSymmetry::checkIfLatticeIsHexagonal(const ePointGroup& epg_new, const Double& cv2,
329     map< SymMat<VCData>, NRMat<Int4> >& ans) const
330     {
331     ans.clear();
332     const BravaisType& brat = m_latfom.putBravaisType();
333    
334     SymMat43_VCData ans2(SymMat<VCData>(3), NRMat<Int4>(3,3));
335    
336     if( brat.enumPointGroup() == C2h_X )
337     {
338     ans2.first = transform_sym_matrix(put_matrix_YZX(), m_S_red.first);
339     ans2.second = mprod( m_S_red.second, put_matrix_ZXY() );
340     }
341     else if( brat.enumPointGroup() == C2h_Y )
342     {
343     ans2.first = transform_sym_matrix(put_matrix_ZXY(), m_S_red.first);
344     ans2.second = mprod( m_S_red.second, put_matrix_YZX() );
345     }
346     else // if( brat.enumPointGroup() == C2h_Z )
347     {
348     ans2.first = transform_sym_matrix(put_matrix_XYZ(), m_S_red.first);
349     ans2.second = m_S_red.second;
350     }
351    
352     if( ans2.first(0,1) < VCData() )
353     {
354     ans2.first(0,1) *= -1;
355     ans2.second[0][0] *= -1;
356     ans2.second[1][0] *= -1;
357     ans2.second[2][0] *= -1;
358     }
359    
360     SymMat<VCData> ans0 = ans2.first;
361     cal_average_crystal_system(epg_new, ans2.first);
362     if( check_equiv_m(ans2.first, ans0, cv2 ) )
363     {
364     ans.insert( ans2 );
365     return true;
366     }
367     else return false;
368     }
369    
370    
371     bool LatticeFigureOfMeritToCheckSymmetry::checkLatticeSymmetry(const ePointGroup& epg_new, const Double& cv2,
372     map< SymMat<VCData>, NRMat<Int4> >& ans) const
373     {
374     ans.clear();
375     const BravaisType& brat = m_latfom.putBravaisType();
376     if( epg_new == Ci || epg_new == brat.enumPointGroup() )
377     {
378     ans.insert( m_S_red );
379     return true;
380     }
381    
382     if( epg_new == C2h_X || epg_new == C2h_Y || epg_new == C2h_Z )
383     {
384     assert( brat.enumPointGroup() == Ci );
385     assert( brat.enumBravaisLattice() == Prim );
386    
387     return checkIfLatticeIsMonoclinic(epg_new, cv2, ans);
388     }
389     else if( epg_new == D4h_Z )
390     {
391     assert( brat.enumPointGroup() == D2h );
392     assert( brat.enumBravaisLattice() == Prim
393     || brat.enumBravaisLattice() == Inner );
394    
395     return checkIfLatticeIsTetragonal(cv2, ans);
396     }
397     else if( epg_new == D2h )
398     {
399     assert( brat.enumPointGroup() != Ci || brat.enumBravaisLattice() == Prim );
400     assert( brat.enumPointGroup() != C2h_Z || brat.enumBravaisLattice() == BaseX );
401     assert( brat.enumPointGroup() != C2h_X || brat.enumBravaisLattice() == BaseY );
402     assert( brat.enumPointGroup() != C2h_Y || brat.enumBravaisLattice() == BaseZ );
403     assert( brat.enumBravaisLattice() != Rhom_hex );
404    
405     return checkIfLatticeIsOrthorhombic(cv2, ans);
406     }
407     else if( epg_new == D6h )
408     {
409     assert( brat.enumBravaisLattice() == Prim );
410     assert( brat.enumPointGroup() == C2h_X
411     || brat.enumPointGroup() == C2h_Y
412     || brat.enumPointGroup() == C2h_Z );
413     return checkIfLatticeIsHexagonal(epg_new, cv2, ans);
414     }
415     else
416     {
417     assert( epg_new == Oh );
418     assert( brat.enumBravaisLattice() == Prim
419     || brat.enumBravaisLattice() == Inner
420     || brat.enumBravaisLattice() == Face );
421    
422     SymMat43_VCData ans2 = m_S_red;
423     cal_average_crystal_system(epg_new, ans2.first);
424     if( check_equiv_m(ans2.first, m_S_red.first, cv2 ) )
425     {
426     ans.insert( ans2 );
427     return true;
428     }
429     }
430     return !(ans.empty());
431     }
432    
433    
434     void LatticeFigureOfMeritToCheckSymmetry::putEquivalentLatticeConstantsDegreeWithOtherCentring(
435     const eABCaxis& abc_axis, const eRHaxis& rh_axis,
436     vector< pair< eCrystalSystem, SymMat<Double> > >& ans) const
437     {
438     ans.clear();
439    
440 rtomiyasu 12 static const Double cv2 = 0.04;
441     static const Double resol2 = 0.06;
442 rtomiyasu 3
443     // Calculate figures of merit as triclinic
444 rtomiyasu 12 const ReducedLatticeToCheckBravais RLCB(abc_axis, rh_axis, false, cv2, this->putInitialForm());
445     const SymMat<Double> S_obtuse = this->putInitialSellingReducedForm();
446 rtomiyasu 3
447     if( m_latfom.enumCrystalSystem() != Rhombohedral )
448     {
449     const map< SymMat<VCData>, NRMat<Int4> >& S_red_tray = RLCB.checkBravaisLatticeType(BravaisType(Rhombohedral, abc_axis, rh_axis));
450     for(map< SymMat<VCData>, NRMat<Int4> >::const_iterator it=S_red_tray.begin(); it!=S_red_tray.end(); it++)
451     {
452 rtomiyasu 12 const SymMat<Double> S_red = chToDouble(it->first);
453     if( !check_equiv_s(S_obtuse, transform_sym_matrix(it->second, S_red), resol2) ) continue;
454     ans.push_back( pair< eCrystalSystem, SymMat<Double> >(Rhombohedral, S_red) );
455 rtomiyasu 3 }
456     }
457     if( m_latfom.enumBravaisLattice() != Face )
458     {
459     const map< SymMat<VCData>, NRMat<Int4> >& S_red_tray = RLCB.checkBravaisLatticeType(BravaisType(Orthorhombic_F, abc_axis, rh_axis));
460     for(map< SymMat<VCData>, NRMat<Int4> >::const_iterator it=S_red_tray.begin(); it!=S_red_tray.end(); it++)
461     {
462 rtomiyasu 12 const SymMat<Double> S_red = chToDouble(it->first);
463     if( !check_equiv_s(S_obtuse, transform_sym_matrix(it->second, S_red), resol2) ) continue;
464     ans.push_back( pair< eCrystalSystem, SymMat<Double> >(Orthorhombic_F, S_red ) );
465 rtomiyasu 3 }
466     }
467     if( m_latfom.enumBravaisLattice() != Inner )
468     {
469     const map< SymMat<VCData>, NRMat<Int4> >& S_red_tray = RLCB.checkBravaisLatticeType(BravaisType(Orthorhombic_I, abc_axis, rh_axis));
470     for(map< SymMat<VCData>, NRMat<Int4> >::const_iterator it=S_red_tray.begin(); it!=S_red_tray.end(); it++)
471     {
472 rtomiyasu 12 const SymMat<Double> S_red = chToDouble(it->first);
473     if( !check_equiv_s(S_obtuse, transform_sym_matrix(it->second, S_red), resol2) ) continue;
474     ans.push_back( pair< eCrystalSystem, SymMat<Double> >(Orthorhombic_I, S_red ) );
475 rtomiyasu 3 }
476     }
477     if( m_latfom.enumBravaisLattice() != BaseX && m_latfom.enumBravaisLattice() != BaseY && m_latfom.enumBravaisLattice() != BaseZ )
478     {
479     const map< SymMat<VCData>, NRMat<Int4> >& S_red_tray = RLCB.checkBravaisLatticeType(BravaisType(Monoclinic_B, abc_axis, rh_axis));
480     for(map< SymMat<VCData>, NRMat<Int4> >::const_iterator it=S_red_tray.begin(); it!=S_red_tray.end(); it++)
481     {
482 rtomiyasu 12 const SymMat<Double> S_red = chToDouble(it->first);
483     if( !check_equiv_s(S_obtuse, transform_sym_matrix(it->second, S_red), resol2) ) continue;
484     ans.push_back( pair< eCrystalSystem, SymMat<Double> >(Monoclinic_B, S_red ) );
485 rtomiyasu 3 }
486     }
487    
488     NRMat<Int4> trans_mat;
489     SymMat<Double> S_red(3);
490     if( m_latfom.enumCrystalSystem() == Rhombohedral || m_latfom.enumBravaisLattice() != Prim )
491     {
492     const SymMat<Double> S_super = put_sym_matrix_size4to3(this->putInitialSellingReducedForm());
493     putTransformMatrixToMinkowskiReduced(Inverse3(S_super), trans_mat);
494     transpose_square_matrix(trans_mat);
495     ans.push_back( pair< eCrystalSystem, SymMat<Double> >(Triclinic, transform_sym_matrix(Inverse3(trans_mat), S_super) ) );
496     }
497     }
498    
499    
500     void LatticeFigureOfMeritToCheckSymmetry::putEquivalentLatticeConstantsDegreeWithOtherCentring(
501     const eABCaxis& abc_axis, const eRHaxis& rh_axis,
502     vector< pair< eCrystalSystem, pair< VecDat3<Double>, VecDat3<Double> > > >& ans) const
503     {
504     vector< pair< eCrystalSystem, SymMat<Double> > > ans0;
505     putEquivalentLatticeConstantsDegreeWithOtherCentring(abc_axis, rh_axis, ans0);
506    
507     ans.clear();
508     ans.resize( ans0.size() );
509     vector< pair< eCrystalSystem, pair< VecDat3<Double>, VecDat3<Double> > > >::iterator it2 = ans.begin();
510     for(vector< pair< eCrystalSystem, SymMat<Double> > >::const_iterator it=ans0.begin(); it<ans0.end(); it++, it2++)
511     {
512     it2->first = it->first;
513     LatticeFigureOfMerit::putLatticeConstantsDegree( BravaisType(it->first, abc_axis, rh_axis), it->second, abc_axis, rh_axis, it2->second.first, it2->second.second );
514     }
515     }
516    
517    
518     void LatticeFigureOfMeritToCheckSymmetry::printLatticeInformation(
519     const vector<LatticeFigureOfMeritToCheckSymmetry> lattice_result[],
520     const OutputInfo outinfo[],
521     const eABCaxis& abc_axis,
522     const eRHaxis& rh_axis,
523     const Int4& label_start0,
524     ostream* os) const
525     {
526     m_latfom.printLatticeInformation(abc_axis, rh_axis, label_start0, os);
527    
528     // const FracMat mat_sell_to_min = FInverse3( put_transform_matrix_row4to3( putLatticeFigureOfMerit().putOptimizedFormWithTransformMatrixToSellingReduced().second) );
529     // const SymMat<Double> dbl_S_init = transform_sym_matrix(mat_sell_to_min.mat,
530     // put_sym_matrix_size4to3( this->putInitialSellingReducedForm() ) ) / (mat_sell_to_min.denom*mat_sell_to_min.denom);
531     // const SymMat<Double>& dbl_S_init = this->putInitialSellingReducedForm();
532    
533     // os->width(label_start); *os << "";
534     // *os << "<!-- A*, B*, C*, D*, E*, F*(angstrom^(-2)) first given by peak-positions.-->\n";
535     // os->width(label_start); *os << "";
536     // *os << "<InitialReciprocalLatticeParameters>";
537     // os->width(14);
538     // *os << dbl_S_init(0,0);
539     // os->width(14);
540     // *os << dbl_S_init(1,1);
541     // os->width(14);
542     // *os << dbl_S_init(2,2);
543     // os->width(14);
544     // *os << dbl_S_init(1,2);
545     // os->width(14);
546     // *os << dbl_S_init(0,2);
547     // os->width(14);
548     // *os << dbl_S_init(0,1);
549     // *os << " </InitialReciprocalLatticeParameters>\n";
550    
551     Int4 label_start = label_start0;
552     os->width(label_start);
553     *os << "" << "<NumberOfLatticesInNeighborhood>";
554     os->width(14);
555     *os << this->putNumberOfLatticesInNeighborhood();
556     *os << " </NumberOfLatticesInNeighborhood>\n\n";
557    
558     os->width(label_start);
559     *os << "" << "<EquivalentLatticeCandidates>\n";
560     label_start++;
561    
562     vector< pair< eCrystalSystem, pair< VecDat3<Double>, VecDat3<Double> > > > lattice_equiv;
563     this->putEquivalentLatticeConstantsDegreeWithOtherCentring(abc_axis, rh_axis, lattice_equiv);
564    
565     for(vector< pair< eCrystalSystem, pair< VecDat3<Double>, VecDat3<Double> > > >::const_iterator it=lattice_equiv.begin(); it<lattice_equiv.end(); it++)
566     {
567     os->width(label_start); *os << "";
568     *os << "<LatticeCandidate>\n";
569     label_start++;
570    
571     os->width(label_start); *os << "";
572     *os << "<CrystalSystem>";
573     os->width(17);
574     *os << put_cs_name(it->first, abc_axis);
575     *os << " </CrystalSystem>\n";
576    
577     os->width(label_start);
578     *os << "" << "<LatticeParameters>";
579     os->width(14);
580     *os << it->second.first[0];
581     os->width(14);
582     *os << it->second.first[1];
583     os->width(14);
584     *os << it->second.first[2];
585     os->width(14);
586     *os << it->second.second[0];
587     os->width(14);
588     *os << it->second.second[1];
589     os->width(14);
590     *os << it->second.second[2];
591     *os << " </LatticeParameters>\n";
592    
593     label_start--;
594     os->width(label_start); *os << "";
595     *os << "</LatticeCandidate>\n";
596     }
597    
598     label_start--;
599     os->width(label_start); *os << "";
600     *os << "</EquivalentLatticeCandidates>\n\n";
601     }
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