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Fri Mar 1 09:31:39 2013 UTC (11 years ago) by rtomiyasu
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EquivalentLatticeCandidatesの計算パラメータ0.01->0.04
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     LatticeFigureOfMeritToCheckSymmetry::LatticeFigureOfMeritToCheckSymmetry(const Double& rhs)
37     : m_label(-1), m_latfom(rhs),
38     m_S_red( SymMat43_VCData( SymMat<VCData>(3), NRMat<Int4>(4,3) ) )
39     {
40     }
41    
42    
43     LatticeFigureOfMeritToCheckSymmetry::LatticeFigureOfMeritToCheckSymmetry(const BravaisType& brat,
44     const SymMat43_VCData& S,
45     const ePeakShiftFunctionType& type,
46     const Double& wave_length,
47     const vector<ZParawError>& peak_shift_param_rad)
48     : m_label(-1),
49     m_S_red( SymMat43_VCData( SymMat<VCData>(3), NRMat<Int4>(4,3) ) )
50     {
51     this->setLatticeConstants43(brat, S);
52     m_latfom.setPeakShiftParamRadian(type, wave_length, peak_shift_param_rad);
53     m_num_lattice_found = 0;
54     }
55    
56    
57     #ifdef DEBUG
58     static bool checkInitialLatticeParameters(
59     const BravaisType& brat,
60     const SymMat43_VCData& S_red)
61     {
62     const SymMat<Double> dbl_S_red( chToDouble(S_red.first) );
63    
64     if( brat.enumPointGroup() == Ci && brat.enumBravaisLattice() == Prim )
65     {
66     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)
67     && fabs( dbl_S_red(0,1) ) * 1.9999 < dbl_S_red(1,1)
68     && fabs( dbl_S_red(0,2) ) * 1.9999 < dbl_S_red(2,2)
69     && fabs( dbl_S_red(1,2) ) * 1.9999 < dbl_S_red(2,2) );
70     }
71     else if( brat.enumPointGroup() == C2h_Y && brat.enumBravaisLattice() == Prim )
72     {
73     assert( 0.0 <= dbl_S_red(0,2) && dbl_S_red(2,2)*0.9999 < dbl_S_red(0,0)
74     && 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) );
75     }
76     else if( brat.enumPointGroup() == C2h_Z && brat.enumBravaisLattice() == Prim )
77     {
78     assert( 0.0 <= dbl_S_red(0,1) && dbl_S_red(1,1)*0.9999 < dbl_S_red(0,0)
79     && 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) );
80     }
81     else if( brat.enumPointGroup() == C2h_X && brat.enumBravaisLattice() == Prim )
82     {
83     assert( 0.0 <= dbl_S_red(1,2) && dbl_S_red(2,2)*0.9999 < dbl_S_red(1,1)
84     && 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) );
85     }
86     else if( brat.enumPointGroup() == C2h_Y && brat.enumBravaisLattice() == BaseZ )
87     {
88     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) );
89     }
90     else if( brat.enumPointGroup() == C2h_Z && brat.enumBravaisLattice() == BaseX )
91     {
92     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) );
93     }
94     else if( brat.enumPointGroup() == C2h_X && brat.enumBravaisLattice() == BaseY )
95     {
96     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) );
97     }
98     else if( brat.enumPointGroup() == D2h
99     && brat.enumBravaisLattice() != BaseX
100     && brat.enumBravaisLattice() != BaseY
101     && brat.enumBravaisLattice() != BaseZ )
102     {
103     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) );
104     }
105    
106     const SymMat<VCData> S_super = transform_sym_matrix(S_red.second, S_red.first);
107     assert( S_super(0,1) <= VCData()
108     && S_super(0,2) <= VCData()
109     && S_super(0,3) <= VCData()
110     && S_super(1,2) <= VCData()
111     && S_super(1,3) <= VCData()
112     && S_super(2,3) <= VCData() );
113    
114     SymMat<VCData> S_red_cp = S_red.first;
115     cal_average_crystal_system(brat.enumPointGroup(), S_red_cp);
116     assert( S_red.first(0,0).putVecCoef() == S_red_cp(0,0).putVecCoef() );
117     assert( S_red.first(1,1).putVecCoef() == S_red_cp(1,1).putVecCoef() );
118     assert( S_red.first(2,2).putVecCoef() == S_red_cp(2,2).putVecCoef() );
119     assert( S_red.first(0,1).putVecCoef() == S_red_cp(0,1).putVecCoef() );
120     assert( S_red.first(0,2).putVecCoef() == S_red_cp(0,2).putVecCoef() );
121     assert( S_red.first(1,2).putVecCoef() == S_red_cp(1,2).putVecCoef() );
122    
123     return true;
124     }
125     #endif
126    
127    
128     void LatticeFigureOfMeritToCheckSymmetry::setLatticeConstants43(const BravaisType& brat, const SymMat43_VCData& S)
129     {
130     m_S_red = S;
131     assert( checkInitialLatticeParameters(brat, m_S_red) );
132    
133     m_latfom.setLatticeConstants43(brat, SymMat43_Double(chToDouble(m_S_red.first), m_S_red.second));
134     m_num_lattice_found = 0;
135     // for(Int4 i=0; i<NUM_LS; i++) m_lattice_equiv[i].clear();
136     }
137    
138    
139    
140    
141     bool LatticeFigureOfMeritToCheckSymmetry::checkIfLatticeIsMonoclinic(const ePointGroup& epg_new,
142     const Double& cv2,
143     map< SymMat<VCData>, NRMat<Int4> >& ans) const
144     {
145     ans.clear();
146    
147     SymMat<VCData> ans0 = m_S_red.first;
148     cal_average_crystal_system(C2h_X, ans0);
149    
150     SymMat<VCData> S_red(3);
151     NRMat<Int4> trans_mat2;
152     if( check_equiv_m(ans0, m_S_red.first, cv2 ) )
153     {
154     if( epg_new == C2h_X )
155     {
156     S_red = ans0;
157     trans_mat2 = m_S_red.second;
158     putMinkowskiReducedMonoclinicP(1, 2, S_red, trans_mat2);
159     }
160     else if( epg_new == C2h_Y )
161     {
162     S_red = transform_sym_matrix(put_matrix_YXZ(), ans0);
163     trans_mat2 = mprod(m_S_red.second, put_matrix_YXZ());
164     putMinkowskiReducedMonoclinicP(0, 2, S_red, trans_mat2);
165     }
166     else // if( epg_new == C2h_Z )
167     {
168     S_red = transform_sym_matrix(put_matrix_YZX(), ans0);
169     trans_mat2 = mprod(m_S_red.second, put_matrix_ZXY());
170     putMinkowskiReducedMonoclinicP(0, 1, S_red, trans_mat2);
171     }
172     ans.insert( SymMat43_VCData( S_red, trans_mat2) );
173     }
174    
175     ans0 = m_S_red.first;
176     cal_average_crystal_system(C2h_Y, ans0);
177     if( check_equiv_m(ans0, m_S_red.first, cv2 ) )
178     {
179     if( epg_new == C2h_X )
180     {
181     S_red = transform_sym_matrix(put_matrix_YXZ(), ans0);
182     trans_mat2 = mprod(m_S_red.second, put_matrix_YXZ());
183     putMinkowskiReducedMonoclinicP(1, 2, S_red, trans_mat2);
184     }
185     else if( epg_new == C2h_Y )
186     {
187     S_red = ans0;
188     trans_mat2 = m_S_red.second;
189     putMinkowskiReducedMonoclinicP(0, 2, S_red, trans_mat2);
190     }
191     else // if( epg_new == C2h_Z )
192     {
193     S_red = transform_sym_matrix(put_matrix_XZY(), ans0);
194     trans_mat2 = mprod(m_S_red.second, put_matrix_XZY());
195     putMinkowskiReducedMonoclinicP(0, 1, S_red, trans_mat2);
196     }
197     ans.insert( SymMat43_VCData( S_red, trans_mat2) );
198     }
199    
200     ans0 = m_S_red.first;
201     cal_average_crystal_system(C2h_Z, ans0);
202     if( check_equiv_m(ans0, m_S_red.first, cv2 ) )
203     {
204     if( epg_new == C2h_X )
205     {
206     S_red = transform_sym_matrix(put_matrix_ZXY(), ans0);
207     trans_mat2 = mprod(m_S_red.second, put_matrix_YZX());
208     putMinkowskiReducedMonoclinicP(1, 2, S_red, trans_mat2);
209     }
210     else if( epg_new == C2h_Y )
211     {
212     S_red = transform_sym_matrix(put_matrix_XZY(), ans0);
213     trans_mat2 = mprod(m_S_red.second, put_matrix_XZY());
214     putMinkowskiReducedMonoclinicP(0, 2, S_red, trans_mat2);
215     }
216     else // if( epg_new == C2h_Z )
217     {
218     S_red = ans0;
219     trans_mat2 = m_S_red.second;
220     putMinkowskiReducedMonoclinicP(0, 1, S_red, trans_mat2);
221     }
222     ans.insert( SymMat43_VCData( S_red, trans_mat2) );
223     }
224    
225     return !( ans.empty() );
226     }
227    
228    
229     bool LatticeFigureOfMeritToCheckSymmetry::checkIfLatticeIsOrthorhombic(const Double& cv2,
230     map< SymMat<VCData>, NRMat<Int4> >& ans) const
231     {
232     ans.clear();
233    
234     const BravaisType& brat = m_latfom.putBravaisType();
235    
236     SymMat<VCData> ans0 = m_S_red.first;
237     cal_average_crystal_system(D2h, ans0);
238     if( check_equiv_m(ans0, m_S_red.first, cv2 ) )
239     {
240     if( brat.enumBravaisLattice() == BaseX )
241     {
242     if( ans0(1,1) < ans0(2,2) )
243     {
244     ans.insert( SymMat43_VCData( transform_sym_matrix(put_matrix_ZYX(), ans0), mprod( m_S_red.second, put_matrix_ZYX() ) ) );
245     }
246     else
247     {
248     ans.insert( SymMat43_VCData( transform_sym_matrix(put_matrix_YZX(), ans0), mprod( m_S_red.second, put_matrix_ZXY() ) ) );
249     }
250     }
251     else if( brat.enumBravaisLattice() == BaseY )
252     {
253     if( ans0(0,0) < ans0(2,2) )
254     {
255     ans.insert( SymMat43_VCData( transform_sym_matrix(put_matrix_ZXY(), ans0), mprod( m_S_red.second, put_matrix_YZX() ) ) );
256     }
257     else
258     {
259     ans.insert( SymMat43_VCData( transform_sym_matrix(put_matrix_XZY(), ans0), mprod( m_S_red.second, put_matrix_XZY() ) ) );
260     }
261     }
262     else if( brat.enumBravaisLattice() == BaseZ )
263     {
264     if( ans0(0,0) < ans0(1,1) )
265     {
266     ans.insert( SymMat43_VCData( transform_sym_matrix(put_matrix_YXZ(), ans0), mprod( m_S_red.second, put_matrix_YXZ() ) ) );
267     }
268     else
269     {
270     ans.insert( SymMat43_VCData( transform_sym_matrix(put_matrix_XYZ(), ans0), m_S_red.second ) );
271     }
272     }
273     else
274     {
275     NRMat<Int4> trans_mat = m_S_red.second;
276     putMinkowskiReducedOrthorhombic(brat.enumBravaisLattice(), ans0, trans_mat);
277     ans.insert( SymMat43_VCData(ans0, trans_mat ) );
278     }
279     return true;
280     }
281     return false;
282     }
283    
284    
285     bool LatticeFigureOfMeritToCheckSymmetry::checkIfLatticeIsTetragonal(const Double& cv2,
286     map< SymMat<VCData>, NRMat<Int4> >& ans) const
287     {
288     ans.clear();
289    
290     SymMat<VCData> ans0 = m_S_red.first;
291     cal_average_crystal_system(D4h_X, ans0);
292     if( check_equiv_m(ans0, m_S_red.first, cv2 ) )
293     {
294     ans.insert( SymMat43_VCData(
295     transform_sym_matrix(put_matrix_YZX(), ans0), mprod( m_S_red.second, put_matrix_ZXY() ) ) );
296     }
297    
298     ans0 = m_S_red.first;
299     cal_average_crystal_system(D4h_Y, ans0);
300     if( check_equiv_m(ans0, m_S_red.first, cv2 ) )
301     {
302     ans.insert( SymMat43_VCData(
303     transform_sym_matrix(put_matrix_XZY(), ans0), mprod( m_S_red.second, put_matrix_XZY() ) ) );
304     }
305    
306     ans0 = m_S_red.first;
307     cal_average_crystal_system(D4h_Z, ans0);
308     if( check_equiv_m(ans0, m_S_red.first, cv2 ) )
309     {
310     ans.insert( SymMat43_VCData(ans0, m_S_red.second ) );
311     }
312    
313     return !( ans.empty() );
314     }
315    
316    
317    
318    
319     bool LatticeFigureOfMeritToCheckSymmetry::checkIfLatticeIsHexagonal(const ePointGroup& epg_new, const Double& cv2,
320     map< SymMat<VCData>, NRMat<Int4> >& ans) const
321     {
322     ans.clear();
323     const BravaisType& brat = m_latfom.putBravaisType();
324    
325     SymMat43_VCData ans2(SymMat<VCData>(3), NRMat<Int4>(3,3));
326    
327     if( brat.enumPointGroup() == C2h_X )
328     {
329     ans2.first = transform_sym_matrix(put_matrix_YZX(), m_S_red.first);
330     ans2.second = mprod( m_S_red.second, put_matrix_ZXY() );
331     }
332     else if( brat.enumPointGroup() == C2h_Y )
333     {
334     ans2.first = transform_sym_matrix(put_matrix_ZXY(), m_S_red.first);
335     ans2.second = mprod( m_S_red.second, put_matrix_YZX() );
336     }
337     else // if( brat.enumPointGroup() == C2h_Z )
338     {
339     ans2.first = transform_sym_matrix(put_matrix_XYZ(), m_S_red.first);
340     ans2.second = m_S_red.second;
341     }
342    
343     if( ans2.first(0,1) < VCData() )
344     {
345     ans2.first(0,1) *= -1;
346     ans2.second[0][0] *= -1;
347     ans2.second[1][0] *= -1;
348     ans2.second[2][0] *= -1;
349     }
350    
351     SymMat<VCData> ans0 = ans2.first;
352     cal_average_crystal_system(epg_new, ans2.first);
353     if( check_equiv_m(ans2.first, ans0, cv2 ) )
354     {
355     ans.insert( ans2 );
356     return true;
357     }
358     else return false;
359     }
360    
361    
362     bool LatticeFigureOfMeritToCheckSymmetry::checkLatticeSymmetry(const ePointGroup& epg_new, const Double& cv2,
363     map< SymMat<VCData>, NRMat<Int4> >& ans) const
364     {
365     ans.clear();
366     const BravaisType& brat = m_latfom.putBravaisType();
367     if( epg_new == Ci || epg_new == brat.enumPointGroup() )
368     {
369     ans.insert( m_S_red );
370     return true;
371     }
372    
373     if( epg_new == C2h_X || epg_new == C2h_Y || epg_new == C2h_Z )
374     {
375     assert( brat.enumPointGroup() == Ci );
376     assert( brat.enumBravaisLattice() == Prim );
377    
378     return checkIfLatticeIsMonoclinic(epg_new, cv2, ans);
379     }
380     else if( epg_new == D4h_Z )
381     {
382     assert( brat.enumPointGroup() == D2h );
383     assert( brat.enumBravaisLattice() == Prim
384     || brat.enumBravaisLattice() == Inner );
385    
386     return checkIfLatticeIsTetragonal(cv2, ans);
387     }
388     else if( epg_new == D2h )
389     {
390     assert( brat.enumPointGroup() != Ci || brat.enumBravaisLattice() == Prim );
391     assert( brat.enumPointGroup() != C2h_Z || brat.enumBravaisLattice() == BaseX );
392     assert( brat.enumPointGroup() != C2h_X || brat.enumBravaisLattice() == BaseY );
393     assert( brat.enumPointGroup() != C2h_Y || brat.enumBravaisLattice() == BaseZ );
394     assert( brat.enumBravaisLattice() != Rhom_hex );
395    
396     return checkIfLatticeIsOrthorhombic(cv2, ans);
397     }
398     else if( epg_new == D6h )
399     {
400     assert( brat.enumBravaisLattice() == Prim );
401     assert( brat.enumPointGroup() == C2h_X
402     || brat.enumPointGroup() == C2h_Y
403     || brat.enumPointGroup() == C2h_Z );
404     return checkIfLatticeIsHexagonal(epg_new, cv2, ans);
405     }
406     else
407     {
408     assert( epg_new == Oh );
409     assert( brat.enumBravaisLattice() == Prim
410     || brat.enumBravaisLattice() == Inner
411     || brat.enumBravaisLattice() == Face );
412    
413     SymMat43_VCData ans2 = m_S_red;
414     cal_average_crystal_system(epg_new, ans2.first);
415     if( check_equiv_m(ans2.first, m_S_red.first, cv2 ) )
416     {
417     ans.insert( ans2 );
418     return true;
419     }
420     }
421     return !(ans.empty());
422     }
423    
424    
425     void LatticeFigureOfMeritToCheckSymmetry::putEquivalentLatticeConstantsDegreeWithOtherCentring(
426     const eABCaxis& abc_axis, const eRHaxis& rh_axis,
427     vector< pair< eCrystalSystem, SymMat<Double> > >& ans) const
428     {
429     ans.clear();
430    
431 rtomiyasu 10 static const Double EPS = 0.04;
432 rtomiyasu 3
433     // Calculate figures of merit as triclinic
434     const ReducedLatticeToCheckBravais RLCB(abc_axis, rh_axis, false, EPS, this->putInitialForm());
435    
436     if( m_latfom.enumCrystalSystem() != Rhombohedral )
437     {
438     const map< SymMat<VCData>, NRMat<Int4> >& S_red_tray = RLCB.checkBravaisLatticeType(BravaisType(Rhombohedral, abc_axis, rh_axis));
439     for(map< SymMat<VCData>, NRMat<Int4> >::const_iterator it=S_red_tray.begin(); it!=S_red_tray.end(); it++)
440     {
441     ans.push_back( pair< eCrystalSystem, SymMat<Double> >(Rhombohedral, chToDouble(it->first) ) );
442     }
443     }
444     if( m_latfom.enumBravaisLattice() != Face )
445     {
446     const map< SymMat<VCData>, NRMat<Int4> >& S_red_tray = RLCB.checkBravaisLatticeType(BravaisType(Orthorhombic_F, abc_axis, rh_axis));
447     for(map< SymMat<VCData>, NRMat<Int4> >::const_iterator it=S_red_tray.begin(); it!=S_red_tray.end(); it++)
448     {
449     ans.push_back( pair< eCrystalSystem, SymMat<Double> >(Orthorhombic_F, chToDouble(it->first) ) );
450     }
451     }
452     if( m_latfom.enumBravaisLattice() != Inner )
453     {
454     const map< SymMat<VCData>, NRMat<Int4> >& S_red_tray = RLCB.checkBravaisLatticeType(BravaisType(Orthorhombic_I, abc_axis, rh_axis));
455     for(map< SymMat<VCData>, NRMat<Int4> >::const_iterator it=S_red_tray.begin(); it!=S_red_tray.end(); it++)
456     {
457     ans.push_back( pair< eCrystalSystem, SymMat<Double> >(Orthorhombic_I, chToDouble(it->first) ) );
458     }
459     }
460     if( m_latfom.enumBravaisLattice() != BaseX && m_latfom.enumBravaisLattice() != BaseY && m_latfom.enumBravaisLattice() != BaseZ )
461     {
462     const map< SymMat<VCData>, NRMat<Int4> >& S_red_tray = RLCB.checkBravaisLatticeType(BravaisType(Monoclinic_B, abc_axis, rh_axis));
463     for(map< SymMat<VCData>, NRMat<Int4> >::const_iterator it=S_red_tray.begin(); it!=S_red_tray.end(); it++)
464     {
465     ans.push_back( pair< eCrystalSystem, SymMat<Double> >(Monoclinic_B, chToDouble(it->first) ) );
466     }
467     }
468    
469     NRMat<Int4> trans_mat;
470     SymMat<Double> S_red(3);
471     if( m_latfom.enumCrystalSystem() == Rhombohedral || m_latfom.enumBravaisLattice() != Prim )
472     {
473     const SymMat<Double> S_super = put_sym_matrix_size4to3(this->putInitialSellingReducedForm());
474     putTransformMatrixToMinkowskiReduced(Inverse3(S_super), trans_mat);
475     transpose_square_matrix(trans_mat);
476     ans.push_back( pair< eCrystalSystem, SymMat<Double> >(Triclinic, transform_sym_matrix(Inverse3(trans_mat), S_super) ) );
477     }
478     }
479    
480    
481     void LatticeFigureOfMeritToCheckSymmetry::putEquivalentLatticeConstantsDegreeWithOtherCentring(
482     const eABCaxis& abc_axis, const eRHaxis& rh_axis,
483     vector< pair< eCrystalSystem, pair< VecDat3<Double>, VecDat3<Double> > > >& ans) const
484     {
485     vector< pair< eCrystalSystem, SymMat<Double> > > ans0;
486     putEquivalentLatticeConstantsDegreeWithOtherCentring(abc_axis, rh_axis, ans0);
487    
488     ans.clear();
489     ans.resize( ans0.size() );
490     vector< pair< eCrystalSystem, pair< VecDat3<Double>, VecDat3<Double> > > >::iterator it2 = ans.begin();
491     for(vector< pair< eCrystalSystem, SymMat<Double> > >::const_iterator it=ans0.begin(); it<ans0.end(); it++, it2++)
492     {
493     it2->first = it->first;
494     LatticeFigureOfMerit::putLatticeConstantsDegree( BravaisType(it->first, abc_axis, rh_axis), it->second, abc_axis, rh_axis, it2->second.first, it2->second.second );
495     }
496     }
497    
498    
499     void LatticeFigureOfMeritToCheckSymmetry::printLatticeInformation(
500     const vector<LatticeFigureOfMeritToCheckSymmetry> lattice_result[],
501     const OutputInfo outinfo[],
502     const eABCaxis& abc_axis,
503     const eRHaxis& rh_axis,
504     const Int4& label_start0,
505     ostream* os) const
506     {
507     m_latfom.printLatticeInformation(abc_axis, rh_axis, label_start0, os);
508    
509     // const FracMat mat_sell_to_min = FInverse3( put_transform_matrix_row4to3( putLatticeFigureOfMerit().putOptimizedFormWithTransformMatrixToSellingReduced().second) );
510     // const SymMat<Double> dbl_S_init = transform_sym_matrix(mat_sell_to_min.mat,
511     // put_sym_matrix_size4to3( this->putInitialSellingReducedForm() ) ) / (mat_sell_to_min.denom*mat_sell_to_min.denom);
512     // const SymMat<Double>& dbl_S_init = this->putInitialSellingReducedForm();
513    
514     // os->width(label_start); *os << "";
515     // *os << "<!-- A*, B*, C*, D*, E*, F*(angstrom^(-2)) first given by peak-positions.-->\n";
516     // os->width(label_start); *os << "";
517     // *os << "<InitialReciprocalLatticeParameters>";
518     // os->width(14);
519     // *os << dbl_S_init(0,0);
520     // os->width(14);
521     // *os << dbl_S_init(1,1);
522     // os->width(14);
523     // *os << dbl_S_init(2,2);
524     // os->width(14);
525     // *os << dbl_S_init(1,2);
526     // os->width(14);
527     // *os << dbl_S_init(0,2);
528     // os->width(14);
529     // *os << dbl_S_init(0,1);
530     // *os << " </InitialReciprocalLatticeParameters>\n";
531    
532     Int4 label_start = label_start0;
533     os->width(label_start);
534     *os << "" << "<NumberOfLatticesInNeighborhood>";
535     os->width(14);
536     *os << this->putNumberOfLatticesInNeighborhood();
537     *os << " </NumberOfLatticesInNeighborhood>\n\n";
538    
539     os->width(label_start);
540     *os << "" << "<EquivalentLatticeCandidates>\n";
541     label_start++;
542    
543     vector< pair< eCrystalSystem, pair< VecDat3<Double>, VecDat3<Double> > > > lattice_equiv;
544     this->putEquivalentLatticeConstantsDegreeWithOtherCentring(abc_axis, rh_axis, lattice_equiv);
545    
546     for(vector< pair< eCrystalSystem, pair< VecDat3<Double>, VecDat3<Double> > > >::const_iterator it=lattice_equiv.begin(); it<lattice_equiv.end(); it++)
547     {
548     os->width(label_start); *os << "";
549     *os << "<LatticeCandidate>\n";
550     label_start++;
551    
552     os->width(label_start); *os << "";
553     *os << "<CrystalSystem>";
554     os->width(17);
555     *os << put_cs_name(it->first, abc_axis);
556     *os << " </CrystalSystem>\n";
557    
558     os->width(label_start);
559     *os << "" << "<LatticeParameters>";
560     os->width(14);
561     *os << it->second.first[0];
562     os->width(14);
563     *os << it->second.first[1];
564     os->width(14);
565     *os << it->second.first[2];
566     os->width(14);
567     *os << it->second.second[0];
568     os->width(14);
569     *os << it->second.second[1];
570     os->width(14);
571     *os << it->second.second[2];
572     *os << " </LatticeParameters>\n";
573    
574     label_start--;
575     os->width(label_start); *os << "";
576     *os << "</LatticeCandidate>\n";
577     }
578    
579     label_start--;
580     os->width(label_start); *os << "";
581     *os << "</EquivalentLatticeCandidates>\n\n";
582     }
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