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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 /*
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 static const Double EPS = 0.04;
432
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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