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Mon Jul 7 02:35:51 2014 UTC (9 years, 8 months ago) by rtomiyasu
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Source codes of version 0.9.99
1 rtomiyasu 3 /*
2     * The MIT License
3    
4 rtomiyasu 25 BLDConograph (Bravais lattice determination module in Conograph)
5 rtomiyasu 3
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 rtomiyasu 25 #include <limits>
28     #include "../utility_lattice_reduction/put_Buerger_reduced_lattice.hh"
29     #include "check_equiv.hh"
30 rtomiyasu 3 #include "LatticeFigureOfMeritToCheckSymmetry.hh"
31    
32 rtomiyasu 16 LatticeFigureOfMeritToCheckSymmetry::LatticeFigureOfMeritToCheckSymmetry()
33 rtomiyasu 25 : m_S_red( SymMat43_Double( SymMat<Double>(3), NRMat<Int4>(4,3) ) )
34 rtomiyasu 16 {
35     }
36    
37    
38 rtomiyasu 3 LatticeFigureOfMeritToCheckSymmetry::LatticeFigureOfMeritToCheckSymmetry(const Double& rhs)
39 rtomiyasu 25 : m_latfom(rhs),
40     m_S_red( SymMat43_Double( SymMat<Double>(3), NRMat<Int4>(4,3) ) )
41 rtomiyasu 3 {
42     }
43    
44    
45     LatticeFigureOfMeritToCheckSymmetry::LatticeFigureOfMeritToCheckSymmetry(const BravaisType& brat,
46 rtomiyasu 25 const SymMat43_Double& S)
47     : m_S_red( SymMat43_Double( SymMat<Double>(3), NRMat<Int4>(4,3) ) )
48 rtomiyasu 3 {
49 rtomiyasu 25 setLatticeConstants43(brat, S);
50 rtomiyasu 3 }
51    
52    
53 rtomiyasu 25
54    
55 rtomiyasu 3 #ifdef DEBUG
56     static bool checkInitialLatticeParameters(
57     const BravaisType& brat,
58 rtomiyasu 25 const SymMat43_Double& S_red)
59 rtomiyasu 3 {
60 rtomiyasu 25 const SymMat<Double> dbl_S_red( S_red.first );
61 rtomiyasu 3
62 rtomiyasu 25 if( brat.enumLaueGroup() == Ci && brat.enumCentringType() == Prim )
63 rtomiyasu 3 {
64     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)
65     && fabs( dbl_S_red(0,1) ) * 1.9999 < dbl_S_red(1,1)
66     && fabs( dbl_S_red(0,2) ) * 1.9999 < dbl_S_red(2,2)
67     && fabs( dbl_S_red(1,2) ) * 1.9999 < dbl_S_red(2,2) );
68     }
69 rtomiyasu 25 else if( brat.enumLaueGroup() == C2h_Y && brat.enumCentringType() == Prim )
70 rtomiyasu 3 {
71     assert( 0.0 <= dbl_S_red(0,2) && dbl_S_red(2,2)*0.9999 < dbl_S_red(0,0)
72     && 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) );
73     }
74 rtomiyasu 25 else if( brat.enumLaueGroup() == C2h_Z && brat.enumCentringType() == Prim )
75 rtomiyasu 3 {
76     assert( 0.0 <= dbl_S_red(0,1) && dbl_S_red(1,1)*0.9999 < dbl_S_red(0,0)
77     && 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) );
78     }
79 rtomiyasu 25 else if( brat.enumLaueGroup() == C2h_X && brat.enumCentringType() == Prim )
80 rtomiyasu 3 {
81     assert( 0.0 <= dbl_S_red(1,2) && dbl_S_red(2,2)*0.9999 < dbl_S_red(1,1)
82     && 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) );
83     }
84 rtomiyasu 25 else if( brat.enumLaueGroup() == C2h_Y && brat.enumCentringType() == BaseZ )
85 rtomiyasu 3 {
86     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) );
87     }
88 rtomiyasu 25 else if( brat.enumLaueGroup() == C2h_Z && brat.enumCentringType() == BaseX )
89 rtomiyasu 3 {
90     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) );
91     }
92 rtomiyasu 25 else if( brat.enumLaueGroup() == C2h_X && brat.enumCentringType() == BaseY )
93 rtomiyasu 3 {
94     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) );
95     }
96 rtomiyasu 17 else if( brat.enumLaueGroup() == D2h
97 rtomiyasu 25 && brat.enumCentringType() != BaseX
98     && brat.enumCentringType() != BaseY
99     && brat.enumCentringType() != BaseZ )
100 rtomiyasu 3 {
101     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) );
102     }
103    
104 rtomiyasu 25 const SymMat<Double> S_super = transform_sym_matrix(S_red.second, S_red.first);
105     assert( S_super(0,1) <= 0.0
106     && S_super(0,2) <= 0.0
107     && S_super(0,3) <= 0.0
108     && S_super(1,2) <= 0.0
109     && S_super(1,3) <= 0.0
110     && S_super(2,3) <= 0.0 );
111 rtomiyasu 3
112     return true;
113     }
114     #endif
115    
116    
117 rtomiyasu 25 void LatticeFigureOfMeritToCheckSymmetry::setLatticeConstants43(const BravaisType& brat, const SymMat43_Double& S)
118 rtomiyasu 3 {
119     m_S_red = S;
120     assert( checkInitialLatticeParameters(brat, m_S_red) );
121    
122 rtomiyasu 25 m_latfom.setLatticeConstants43(brat, S);
123 rtomiyasu 3 }
124    
125    
126    
127 rtomiyasu 25 static bool operator<(const SymMat<Double>& lhs, const SymMat<Double>& rhs)
128     {
129     static const Double EPS_1 = 1.0+sqrt( numeric_limits<double>::epsilon() );
130     assert( lhs.size() == 3 );
131     assert( rhs.size() == 3 );
132 rtomiyasu 3
133 rtomiyasu 25 static const Int4 ISIZE = 3;
134     for(Int4 i=0; i<ISIZE; i++)
135     {
136     if( lhs(i,i)*EPS_1 < rhs(i,i) ) return true;
137     if( rhs(i,i)*EPS_1 < lhs(i,i) ) return false;
138    
139     for(Int4 j=0; j<i; j++)
140     {
141     const Double lhs_ij = lhs(i,i)+lhs(j,j)+lhs(i,j)*2.0;
142     const Double rhs_ij = rhs(i,i)+rhs(j,j)+rhs(i,j)*2.0;
143    
144     if( lhs_ij*EPS_1 < rhs_ij ) return true;
145     if( rhs_ij*EPS_1 < lhs_ij ) return false;
146     }
147     }
148    
149     return false;
150     }
151    
152    
153    
154 rtomiyasu 3 bool LatticeFigureOfMeritToCheckSymmetry::checkIfLatticeIsMonoclinic(const ePointGroup& epg_new,
155 rtomiyasu 25 const Double& resol,
156     map< SymMat<Double>, NRMat<Int4> >& ans) const
157 rtomiyasu 3 {
158     ans.clear();
159    
160 rtomiyasu 25 SymMat<Double> ans0 = m_S_red.first;
161 rtomiyasu 3 cal_average_crystal_system(C2h_X, ans0);
162    
163 rtomiyasu 25 SymMat<Double> S_red(3);
164 rtomiyasu 3 NRMat<Int4> trans_mat2;
165 rtomiyasu 25 if( check_equiv_m(ans0, m_S_red.first, resol ) )
166 rtomiyasu 3 {
167     if( epg_new == C2h_X )
168     {
169     S_red = ans0;
170     trans_mat2 = m_S_red.second;
171 rtomiyasu 25 putBuergerReducedMonoclinicP(1, 2, S_red, trans_mat2);
172 rtomiyasu 3 }
173     else if( epg_new == C2h_Y )
174     {
175     S_red = transform_sym_matrix(put_matrix_YXZ(), ans0);
176     trans_mat2 = mprod(m_S_red.second, put_matrix_YXZ());
177 rtomiyasu 25 putBuergerReducedMonoclinicP(0, 2, S_red, trans_mat2);
178 rtomiyasu 3 }
179     else // if( epg_new == C2h_Z )
180     {
181     S_red = transform_sym_matrix(put_matrix_YZX(), ans0);
182     trans_mat2 = mprod(m_S_red.second, put_matrix_ZXY());
183 rtomiyasu 25 putBuergerReducedMonoclinicP(0, 1, S_red, trans_mat2);
184 rtomiyasu 3 }
185 rtomiyasu 25 ans.insert( SymMat43_Double( S_red, trans_mat2) );
186 rtomiyasu 3 }
187    
188     ans0 = m_S_red.first;
189     cal_average_crystal_system(C2h_Y, ans0);
190 rtomiyasu 25 if( check_equiv_m(ans0, m_S_red.first, resol ) )
191 rtomiyasu 3 {
192     if( epg_new == C2h_X )
193     {
194     S_red = transform_sym_matrix(put_matrix_YXZ(), ans0);
195     trans_mat2 = mprod(m_S_red.second, put_matrix_YXZ());
196 rtomiyasu 25 putBuergerReducedMonoclinicP(1, 2, S_red, trans_mat2);
197 rtomiyasu 3 }
198     else if( epg_new == C2h_Y )
199     {
200     S_red = ans0;
201     trans_mat2 = m_S_red.second;
202 rtomiyasu 25 putBuergerReducedMonoclinicP(0, 2, S_red, trans_mat2);
203 rtomiyasu 3 }
204     else // if( epg_new == C2h_Z )
205     {
206     S_red = transform_sym_matrix(put_matrix_XZY(), ans0);
207     trans_mat2 = mprod(m_S_red.second, put_matrix_XZY());
208 rtomiyasu 25 putBuergerReducedMonoclinicP(0, 1, S_red, trans_mat2);
209 rtomiyasu 3 }
210 rtomiyasu 25 ans.insert( SymMat43_Double( S_red, trans_mat2) );
211 rtomiyasu 3 }
212    
213     ans0 = m_S_red.first;
214     cal_average_crystal_system(C2h_Z, ans0);
215 rtomiyasu 25 if( check_equiv_m(ans0, m_S_red.first, resol ) )
216 rtomiyasu 3 {
217     if( epg_new == C2h_X )
218     {
219     S_red = transform_sym_matrix(put_matrix_ZXY(), ans0);
220     trans_mat2 = mprod(m_S_red.second, put_matrix_YZX());
221 rtomiyasu 25 putBuergerReducedMonoclinicP(1, 2, S_red, trans_mat2);
222 rtomiyasu 3 }
223     else if( epg_new == C2h_Y )
224     {
225     S_red = transform_sym_matrix(put_matrix_XZY(), ans0);
226     trans_mat2 = mprod(m_S_red.second, put_matrix_XZY());
227 rtomiyasu 25 putBuergerReducedMonoclinicP(0, 2, S_red, trans_mat2);
228 rtomiyasu 3 }
229     else // if( epg_new == C2h_Z )
230     {
231     S_red = ans0;
232     trans_mat2 = m_S_red.second;
233 rtomiyasu 25 putBuergerReducedMonoclinicP(0, 1, S_red, trans_mat2);
234 rtomiyasu 3 }
235 rtomiyasu 25 ans.insert( SymMat43_Double( S_red, trans_mat2) );
236 rtomiyasu 3 }
237    
238     return !( ans.empty() );
239     }
240    
241    
242 rtomiyasu 25 bool LatticeFigureOfMeritToCheckSymmetry::checkIfLatticeIsOrthorhombic(const Double& resol,
243     map< SymMat<Double>, NRMat<Int4> >& ans) const
244 rtomiyasu 3 {
245     ans.clear();
246    
247     const BravaisType& brat = m_latfom.putBravaisType();
248    
249 rtomiyasu 25 SymMat<Double> ans0 = m_S_red.first;
250 rtomiyasu 3 cal_average_crystal_system(D2h, ans0);
251 rtomiyasu 25 if( check_equiv_m(ans0, m_S_red.first, resol ) )
252 rtomiyasu 3 {
253 rtomiyasu 25 if( brat.enumCentringType() == BaseX )
254 rtomiyasu 3 {
255     if( ans0(1,1) < ans0(2,2) )
256     {
257 rtomiyasu 25 ans.insert( SymMat43_Double( transform_sym_matrix(put_matrix_ZYX(), ans0), mprod( m_S_red.second, put_matrix_ZYX() ) ) );
258 rtomiyasu 3 }
259     else
260     {
261 rtomiyasu 25 ans.insert( SymMat43_Double( transform_sym_matrix(put_matrix_YZX(), ans0), mprod( m_S_red.second, put_matrix_ZXY() ) ) );
262 rtomiyasu 3 }
263     }
264 rtomiyasu 25 else if( brat.enumCentringType() == BaseY )
265 rtomiyasu 3 {
266     if( ans0(0,0) < ans0(2,2) )
267     {
268 rtomiyasu 25 ans.insert( SymMat43_Double( transform_sym_matrix(put_matrix_ZXY(), ans0), mprod( m_S_red.second, put_matrix_YZX() ) ) );
269 rtomiyasu 3 }
270     else
271     {
272 rtomiyasu 25 ans.insert( SymMat43_Double( transform_sym_matrix(put_matrix_XZY(), ans0), mprod( m_S_red.second, put_matrix_XZY() ) ) );
273 rtomiyasu 3 }
274     }
275 rtomiyasu 25 else if( brat.enumCentringType() == BaseZ )
276 rtomiyasu 3 {
277     if( ans0(0,0) < ans0(1,1) )
278     {
279 rtomiyasu 25 ans.insert( SymMat43_Double( transform_sym_matrix(put_matrix_YXZ(), ans0), mprod( m_S_red.second, put_matrix_YXZ() ) ) );
280 rtomiyasu 3 }
281     else
282     {
283 rtomiyasu 25 ans.insert( SymMat43_Double( transform_sym_matrix(put_matrix_XYZ(), ans0), m_S_red.second ) );
284 rtomiyasu 3 }
285     }
286     else
287     {
288     NRMat<Int4> trans_mat = m_S_red.second;
289 rtomiyasu 25 putBuergerReducedOrthorhombic(brat.enumCentringType(), ans0, trans_mat);
290     ans.insert( SymMat43_Double(ans0, trans_mat ) );
291 rtomiyasu 3 }
292     return true;
293     }
294     return false;
295     }
296    
297    
298 rtomiyasu 25 bool LatticeFigureOfMeritToCheckSymmetry::checkIfLatticeIsTetragonal(const Double& resol,
299     map< SymMat<Double>, NRMat<Int4> >& ans) const
300 rtomiyasu 3 {
301     ans.clear();
302    
303 rtomiyasu 25 SymMat<Double> ans0 = m_S_red.first;
304 rtomiyasu 3 cal_average_crystal_system(D4h_X, ans0);
305 rtomiyasu 25 if( check_equiv_m(ans0, m_S_red.first, resol ) )
306 rtomiyasu 3 {
307 rtomiyasu 25 ans.insert( SymMat43_Double(
308 rtomiyasu 3 transform_sym_matrix(put_matrix_YZX(), ans0), mprod( m_S_red.second, put_matrix_ZXY() ) ) );
309     }
310    
311     ans0 = m_S_red.first;
312     cal_average_crystal_system(D4h_Y, ans0);
313 rtomiyasu 25 if( check_equiv_m(ans0, m_S_red.first, resol ) )
314 rtomiyasu 3 {
315 rtomiyasu 25 ans.insert( SymMat43_Double(
316 rtomiyasu 3 transform_sym_matrix(put_matrix_XZY(), ans0), mprod( m_S_red.second, put_matrix_XZY() ) ) );
317     }
318    
319     ans0 = m_S_red.first;
320     cal_average_crystal_system(D4h_Z, ans0);
321 rtomiyasu 25 if( check_equiv_m(ans0, m_S_red.first, resol ) )
322 rtomiyasu 3 {
323 rtomiyasu 25 ans.insert( SymMat43_Double(ans0, m_S_red.second ) );
324 rtomiyasu 3 }
325    
326     return !( ans.empty() );
327     }
328    
329    
330    
331    
332 rtomiyasu 25 bool LatticeFigureOfMeritToCheckSymmetry::checkIfLatticeIsHexagonal(const ePointGroup& epg_new, const Double& resol,
333     map< SymMat<Double>, NRMat<Int4> >& ans) const
334 rtomiyasu 3 {
335     ans.clear();
336     const BravaisType& brat = m_latfom.putBravaisType();
337    
338 rtomiyasu 25 SymMat43_Double ans2(SymMat<Double>(3), NRMat<Int4>(3,3));
339 rtomiyasu 3
340 rtomiyasu 17 if( brat.enumLaueGroup() == C2h_X )
341 rtomiyasu 3 {
342     ans2.first = transform_sym_matrix(put_matrix_YZX(), m_S_red.first);
343     ans2.second = mprod( m_S_red.second, put_matrix_ZXY() );
344     }
345 rtomiyasu 17 else if( brat.enumLaueGroup() == C2h_Y )
346 rtomiyasu 3 {
347     ans2.first = transform_sym_matrix(put_matrix_ZXY(), m_S_red.first);
348     ans2.second = mprod( m_S_red.second, put_matrix_YZX() );
349     }
350 rtomiyasu 17 else // if( brat.enumLaueGroup() == C2h_Z )
351 rtomiyasu 3 {
352     ans2.first = transform_sym_matrix(put_matrix_XYZ(), m_S_red.first);
353     ans2.second = m_S_red.second;
354     }
355    
356 rtomiyasu 25 if( ans2.first(0,1) < 0.0 )
357 rtomiyasu 3 {
358     ans2.first(0,1) *= -1;
359     ans2.second[0][0] *= -1;
360     ans2.second[1][0] *= -1;
361     ans2.second[2][0] *= -1;
362     }
363    
364 rtomiyasu 25 SymMat<Double> ans0 = ans2.first;
365 rtomiyasu 3 cal_average_crystal_system(epg_new, ans2.first);
366 rtomiyasu 25 if( check_equiv_m(ans2.first, ans0, resol ) )
367 rtomiyasu 3 {
368     ans.insert( ans2 );
369     return true;
370     }
371     else return false;
372     }
373    
374    
375 rtomiyasu 25 bool LatticeFigureOfMeritToCheckSymmetry::checkLatticeSymmetry(const ePointGroup& epg_new, const Double& resol,
376     map< SymMat<Double>, NRMat<Int4> >& ans) const
377 rtomiyasu 3 {
378     ans.clear();
379     const BravaisType& brat = m_latfom.putBravaisType();
380 rtomiyasu 17 if( epg_new == Ci || epg_new == brat.enumLaueGroup() )
381 rtomiyasu 3 {
382     ans.insert( m_S_red );
383     return true;
384     }
385    
386     if( epg_new == C2h_X || epg_new == C2h_Y || epg_new == C2h_Z )
387     {
388 rtomiyasu 17 assert( brat.enumLaueGroup() == Ci );
389 rtomiyasu 25 assert( brat.enumCentringType() == Prim );
390 rtomiyasu 3
391 rtomiyasu 25 return checkIfLatticeIsMonoclinic(epg_new, resol, ans);
392 rtomiyasu 3 }
393     else if( epg_new == D4h_Z )
394     {
395 rtomiyasu 17 assert( brat.enumLaueGroup() == D2h );
396 rtomiyasu 25 assert( brat.enumCentringType() == Prim
397     || brat.enumCentringType() == Inner );
398 rtomiyasu 3
399 rtomiyasu 25 return checkIfLatticeIsTetragonal(resol, ans);
400 rtomiyasu 3 }
401     else if( epg_new == D2h )
402     {
403 rtomiyasu 25 assert( brat.enumLaueGroup() != Ci || brat.enumCentringType() == Prim );
404     assert( brat.enumLaueGroup() != C2h_Z || brat.enumCentringType() == BaseX );
405     assert( brat.enumLaueGroup() != C2h_X || brat.enumCentringType() == BaseY );
406     assert( brat.enumLaueGroup() != C2h_Y || brat.enumCentringType() == BaseZ );
407     assert( brat.enumCentringType() != Rhom_hex );
408 rtomiyasu 3
409 rtomiyasu 25 return checkIfLatticeIsOrthorhombic(resol, ans);
410 rtomiyasu 3 }
411     else if( epg_new == D6h )
412     {
413 rtomiyasu 25 assert( brat.enumCentringType() == Prim );
414 rtomiyasu 17 assert( brat.enumLaueGroup() == C2h_X
415     || brat.enumLaueGroup() == C2h_Y
416     || brat.enumLaueGroup() == C2h_Z );
417 rtomiyasu 25 return checkIfLatticeIsHexagonal(epg_new, resol, ans);
418 rtomiyasu 3 }
419     else
420     {
421     assert( epg_new == Oh );
422 rtomiyasu 25 assert( brat.enumCentringType() == Prim
423     || brat.enumCentringType() == Inner
424     || brat.enumCentringType() == Face );
425 rtomiyasu 3
426 rtomiyasu 25 SymMat43_Double ans2 = m_S_red;
427 rtomiyasu 3 cal_average_crystal_system(epg_new, ans2.first);
428 rtomiyasu 25 if( check_equiv_m(ans2.first, m_S_red.first, resol ) )
429 rtomiyasu 3 {
430     ans.insert( ans2 );
431     return true;
432     }
433     }
434     return !(ans.empty());
435     }
436    
437    
438 rtomiyasu 25 void LatticeFigureOfMeritToCheckSymmetry::putLatticesOfHigherSymmetry(
439     const ePointGroup& epg, const Double& resol,
440     vector<LatticeFigureOfMeritToCheckSymmetry>& lattice_result) const
441 rtomiyasu 3 {
442 rtomiyasu 25 lattice_result.clear();
443     map< SymMat<Double>, NRMat<Int4> > S_red_tray;
444     if( !this->checkLatticeSymmetry(epg, resol, S_red_tray) ) return;
445 rtomiyasu 3
446 rtomiyasu 25 const BravaisType& ebrat_original = this->putLatticeFigureOfMerit().putBravaisType();
447     const eCentringType eblat = (ebrat_original.enumBravaisType()==Monoclinic_B?
448     (epg==D31d_rho?Prim:(epg==D3d_1_hex?Rhom_hex:BaseZ)):ebrat_original.enumCentringType());
449 rtomiyasu 3
450 rtomiyasu 25 const NRMat<Int4> matrix_min_to_sell = this->putInitialForm().second;
451 rtomiyasu 3
452 rtomiyasu 25 SymMat<Double> S_super(4);
453     NRMat<Int4> trans_mat(4,3);
454 rtomiyasu 3
455 rtomiyasu 25 for(map< SymMat<Double>, NRMat<Int4> >::const_iterator it=S_red_tray.begin(); it!=S_red_tray.end(); it++)
456 rtomiyasu 3 {
457 rtomiyasu 25 // S_super = it->second * it->first * Transpose(it->second) is close to
458     // Delone-reduced form of the original lattice.
459     S_super = transform_sym_matrix(it->second, it->first );
460 rtomiyasu 3
461 rtomiyasu 25 trans_mat = identity_matrix<Int4>(4);
462 rtomiyasu 3
463 rtomiyasu 25 // S_super = trans_mat * it->second * it->first * Transpose(trans_mat * it->second).
464     put_Selling_reduced_dim_less_than_4(S_super, trans_mat);
465     moveSmallerDiagonalLeftUpper(S_super, trans_mat);
466 rtomiyasu 3
467 rtomiyasu 25 lattice_result.push_back( LatticeFigureOfMeritToCheckSymmetry( BravaisType( pair<eCentringType, ePointGroup>(eblat, epg) ),
468     SymMat43_Double(it->first, mprod(trans_mat, it->second) ) ) );
469 rtomiyasu 3 }
470     }
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