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Wed Sep 7 04:38:51 2016 UTC (7 years, 6 months ago) by rtomiyasu
File MIME type: text/x-c++src
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The output format for base-centered monoclinic cells was corrected.
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 33 putBuergerReducedMonoclinicP<Double>(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 33 putBuergerReducedMonoclinicP<Double>(0, 2, S_red, trans_mat2);
178 rtomiyasu 3 }
179     else // if( epg_new == C2h_Z )
180     {
181 rtomiyasu 33 // (0 0 1)(0 1 0)
182     // (1 0 0)(0 0 1)
183     // (0 1 0)(1 0 0)
184 rtomiyasu 3 S_red = transform_sym_matrix(put_matrix_YZX(), ans0);
185     trans_mat2 = mprod(m_S_red.second, put_matrix_ZXY());
186 rtomiyasu 33 putBuergerReducedMonoclinicP<Double>(0, 1, S_red, trans_mat2);
187 rtomiyasu 3 }
188 rtomiyasu 25 ans.insert( SymMat43_Double( S_red, trans_mat2) );
189 rtomiyasu 3 }
190    
191     ans0 = m_S_red.first;
192     cal_average_crystal_system(C2h_Y, ans0);
193 rtomiyasu 25 if( check_equiv_m(ans0, m_S_red.first, resol ) )
194 rtomiyasu 3 {
195     if( epg_new == C2h_X )
196     {
197     S_red = transform_sym_matrix(put_matrix_YXZ(), ans0);
198     trans_mat2 = mprod(m_S_red.second, put_matrix_YXZ());
199 rtomiyasu 33 putBuergerReducedMonoclinicP<Double>(1, 2, S_red, trans_mat2);
200 rtomiyasu 3 }
201     else if( epg_new == C2h_Y )
202     {
203     S_red = ans0;
204     trans_mat2 = m_S_red.second;
205 rtomiyasu 33 putBuergerReducedMonoclinicP<Double>(0, 2, S_red, trans_mat2);
206 rtomiyasu 3 }
207     else // if( epg_new == C2h_Z )
208     {
209     S_red = transform_sym_matrix(put_matrix_XZY(), ans0);
210     trans_mat2 = mprod(m_S_red.second, put_matrix_XZY());
211 rtomiyasu 33 putBuergerReducedMonoclinicP<Double>(0, 1, S_red, trans_mat2);
212 rtomiyasu 3 }
213 rtomiyasu 25 ans.insert( SymMat43_Double( S_red, trans_mat2) );
214 rtomiyasu 3 }
215    
216     ans0 = m_S_red.first;
217     cal_average_crystal_system(C2h_Z, ans0);
218 rtomiyasu 25 if( check_equiv_m(ans0, m_S_red.first, resol ) )
219 rtomiyasu 3 {
220     if( epg_new == C2h_X )
221     {
222 rtomiyasu 33 // (0 1 0)(0 0 1)
223     // (0 0 1)(1 0 0)
224     // (1 0 0)(0 1 0)
225 rtomiyasu 3 S_red = transform_sym_matrix(put_matrix_ZXY(), ans0);
226     trans_mat2 = mprod(m_S_red.second, put_matrix_YZX());
227 rtomiyasu 33 putBuergerReducedMonoclinicP<Double>(1, 2, S_red, trans_mat2);
228 rtomiyasu 3 }
229     else if( epg_new == C2h_Y )
230     {
231     S_red = transform_sym_matrix(put_matrix_XZY(), ans0);
232     trans_mat2 = mprod(m_S_red.second, put_matrix_XZY());
233 rtomiyasu 33 putBuergerReducedMonoclinicP<Double>(0, 2, S_red, trans_mat2);
234 rtomiyasu 3 }
235     else // if( epg_new == C2h_Z )
236     {
237     S_red = ans0;
238     trans_mat2 = m_S_red.second;
239 rtomiyasu 33 putBuergerReducedMonoclinicP<Double>(0, 1, S_red, trans_mat2);
240 rtomiyasu 3 }
241 rtomiyasu 25 ans.insert( SymMat43_Double( S_red, trans_mat2) );
242 rtomiyasu 3 }
243    
244     return !( ans.empty() );
245     }
246    
247    
248 rtomiyasu 25 bool LatticeFigureOfMeritToCheckSymmetry::checkIfLatticeIsOrthorhombic(const Double& resol,
249     map< SymMat<Double>, NRMat<Int4> >& ans) const
250 rtomiyasu 3 {
251     ans.clear();
252    
253     const BravaisType& brat = m_latfom.putBravaisType();
254    
255 rtomiyasu 25 SymMat<Double> ans0 = m_S_red.first;
256 rtomiyasu 3 cal_average_crystal_system(D2h, ans0);
257 rtomiyasu 25 if( check_equiv_m(ans0, m_S_red.first, resol ) )
258 rtomiyasu 3 {
259 rtomiyasu 25 if( brat.enumCentringType() == BaseX )
260 rtomiyasu 3 {
261     if( ans0(1,1) < ans0(2,2) )
262     {
263 rtomiyasu 25 ans.insert( SymMat43_Double( transform_sym_matrix(put_matrix_ZYX(), ans0), mprod( m_S_red.second, put_matrix_ZYX() ) ) );
264 rtomiyasu 3 }
265     else
266     {
267 rtomiyasu 25 ans.insert( SymMat43_Double( transform_sym_matrix(put_matrix_YZX(), ans0), mprod( m_S_red.second, put_matrix_ZXY() ) ) );
268 rtomiyasu 3 }
269     }
270 rtomiyasu 25 else if( brat.enumCentringType() == BaseY )
271 rtomiyasu 3 {
272     if( ans0(0,0) < ans0(2,2) )
273     {
274 rtomiyasu 25 ans.insert( SymMat43_Double( transform_sym_matrix(put_matrix_ZXY(), ans0), mprod( m_S_red.second, put_matrix_YZX() ) ) );
275 rtomiyasu 3 }
276     else
277     {
278 rtomiyasu 25 ans.insert( SymMat43_Double( transform_sym_matrix(put_matrix_XZY(), ans0), mprod( m_S_red.second, put_matrix_XZY() ) ) );
279 rtomiyasu 3 }
280     }
281 rtomiyasu 25 else if( brat.enumCentringType() == BaseZ )
282 rtomiyasu 3 {
283     if( ans0(0,0) < ans0(1,1) )
284     {
285 rtomiyasu 25 ans.insert( SymMat43_Double( transform_sym_matrix(put_matrix_YXZ(), ans0), mprod( m_S_red.second, put_matrix_YXZ() ) ) );
286 rtomiyasu 3 }
287     else
288     {
289 rtomiyasu 25 ans.insert( SymMat43_Double( transform_sym_matrix(put_matrix_XYZ(), ans0), m_S_red.second ) );
290 rtomiyasu 3 }
291     }
292     else
293     {
294     NRMat<Int4> trans_mat = m_S_red.second;
295 rtomiyasu 25 putBuergerReducedOrthorhombic(brat.enumCentringType(), ans0, trans_mat);
296     ans.insert( SymMat43_Double(ans0, trans_mat ) );
297 rtomiyasu 3 }
298     return true;
299     }
300     return false;
301     }
302    
303    
304 rtomiyasu 25 bool LatticeFigureOfMeritToCheckSymmetry::checkIfLatticeIsTetragonal(const Double& resol,
305     map< SymMat<Double>, NRMat<Int4> >& ans) const
306 rtomiyasu 3 {
307     ans.clear();
308    
309 rtomiyasu 25 SymMat<Double> ans0 = m_S_red.first;
310 rtomiyasu 3 cal_average_crystal_system(D4h_X, ans0);
311 rtomiyasu 25 if( check_equiv_m(ans0, m_S_red.first, resol ) )
312 rtomiyasu 3 {
313 rtomiyasu 25 ans.insert( SymMat43_Double(
314 rtomiyasu 3 transform_sym_matrix(put_matrix_YZX(), ans0), mprod( m_S_red.second, put_matrix_ZXY() ) ) );
315     }
316    
317     ans0 = m_S_red.first;
318     cal_average_crystal_system(D4h_Y, ans0);
319 rtomiyasu 25 if( check_equiv_m(ans0, m_S_red.first, resol ) )
320 rtomiyasu 3 {
321 rtomiyasu 25 ans.insert( SymMat43_Double(
322 rtomiyasu 3 transform_sym_matrix(put_matrix_XZY(), ans0), mprod( m_S_red.second, put_matrix_XZY() ) ) );
323     }
324    
325     ans0 = m_S_red.first;
326     cal_average_crystal_system(D4h_Z, ans0);
327 rtomiyasu 25 if( check_equiv_m(ans0, m_S_red.first, resol ) )
328 rtomiyasu 3 {
329 rtomiyasu 25 ans.insert( SymMat43_Double(ans0, m_S_red.second ) );
330 rtomiyasu 3 }
331    
332     return !( ans.empty() );
333     }
334    
335    
336    
337    
338 rtomiyasu 25 bool LatticeFigureOfMeritToCheckSymmetry::checkIfLatticeIsHexagonal(const ePointGroup& epg_new, const Double& resol,
339     map< SymMat<Double>, NRMat<Int4> >& ans) const
340 rtomiyasu 3 {
341     ans.clear();
342     const BravaisType& brat = m_latfom.putBravaisType();
343    
344 rtomiyasu 25 SymMat43_Double ans2(SymMat<Double>(3), NRMat<Int4>(3,3));
345 rtomiyasu 3
346 rtomiyasu 17 if( brat.enumLaueGroup() == C2h_X )
347 rtomiyasu 3 {
348     ans2.first = transform_sym_matrix(put_matrix_YZX(), m_S_red.first);
349     ans2.second = mprod( m_S_red.second, put_matrix_ZXY() );
350     }
351 rtomiyasu 17 else if( brat.enumLaueGroup() == C2h_Y )
352 rtomiyasu 3 {
353     ans2.first = transform_sym_matrix(put_matrix_ZXY(), m_S_red.first);
354     ans2.second = mprod( m_S_red.second, put_matrix_YZX() );
355     }
356 rtomiyasu 17 else // if( brat.enumLaueGroup() == C2h_Z )
357 rtomiyasu 3 {
358     ans2.first = transform_sym_matrix(put_matrix_XYZ(), m_S_red.first);
359     ans2.second = m_S_red.second;
360     }
361    
362 rtomiyasu 25 if( ans2.first(0,1) < 0.0 )
363 rtomiyasu 3 {
364     ans2.first(0,1) *= -1;
365     ans2.second[0][0] *= -1;
366     ans2.second[1][0] *= -1;
367     ans2.second[2][0] *= -1;
368     }
369    
370 rtomiyasu 25 SymMat<Double> ans0 = ans2.first;
371 rtomiyasu 3 cal_average_crystal_system(epg_new, ans2.first);
372 rtomiyasu 25 if( check_equiv_m(ans2.first, ans0, resol ) )
373 rtomiyasu 3 {
374     ans.insert( ans2 );
375     return true;
376     }
377     else return false;
378     }
379    
380    
381 rtomiyasu 25 bool LatticeFigureOfMeritToCheckSymmetry::checkLatticeSymmetry(const ePointGroup& epg_new, const Double& resol,
382     map< SymMat<Double>, NRMat<Int4> >& ans) const
383 rtomiyasu 3 {
384     ans.clear();
385     const BravaisType& brat = m_latfom.putBravaisType();
386 rtomiyasu 17 if( epg_new == Ci || epg_new == brat.enumLaueGroup() )
387 rtomiyasu 3 {
388     ans.insert( m_S_red );
389     return true;
390     }
391    
392     if( epg_new == C2h_X || epg_new == C2h_Y || epg_new == C2h_Z )
393     {
394 rtomiyasu 17 assert( brat.enumLaueGroup() == Ci );
395 rtomiyasu 25 assert( brat.enumCentringType() == Prim );
396 rtomiyasu 3
397 rtomiyasu 25 return checkIfLatticeIsMonoclinic(epg_new, resol, ans);
398 rtomiyasu 3 }
399     else if( epg_new == D4h_Z )
400     {
401 rtomiyasu 17 assert( brat.enumLaueGroup() == D2h );
402 rtomiyasu 25 assert( brat.enumCentringType() == Prim
403     || brat.enumCentringType() == Inner );
404 rtomiyasu 3
405 rtomiyasu 25 return checkIfLatticeIsTetragonal(resol, ans);
406 rtomiyasu 3 }
407     else if( epg_new == D2h )
408     {
409 rtomiyasu 25 assert( brat.enumLaueGroup() != Ci || brat.enumCentringType() == Prim );
410     assert( brat.enumLaueGroup() != C2h_Z || brat.enumCentringType() == BaseX );
411     assert( brat.enumLaueGroup() != C2h_X || brat.enumCentringType() == BaseY );
412     assert( brat.enumLaueGroup() != C2h_Y || brat.enumCentringType() == BaseZ );
413     assert( brat.enumCentringType() != Rhom_hex );
414 rtomiyasu 3
415 rtomiyasu 25 return checkIfLatticeIsOrthorhombic(resol, ans);
416 rtomiyasu 3 }
417     else if( epg_new == D6h )
418     {
419 rtomiyasu 25 assert( brat.enumCentringType() == Prim );
420 rtomiyasu 17 assert( brat.enumLaueGroup() == C2h_X
421     || brat.enumLaueGroup() == C2h_Y
422     || brat.enumLaueGroup() == C2h_Z );
423 rtomiyasu 25 return checkIfLatticeIsHexagonal(epg_new, resol, ans);
424 rtomiyasu 3 }
425     else
426     {
427     assert( epg_new == Oh );
428 rtomiyasu 25 assert( brat.enumCentringType() == Prim
429     || brat.enumCentringType() == Inner
430     || brat.enumCentringType() == Face );
431 rtomiyasu 3
432 rtomiyasu 25 SymMat43_Double ans2 = m_S_red;
433 rtomiyasu 3 cal_average_crystal_system(epg_new, ans2.first);
434 rtomiyasu 25 if( check_equiv_m(ans2.first, m_S_red.first, resol ) )
435 rtomiyasu 3 {
436     ans.insert( ans2 );
437     return true;
438     }
439     }
440     return !(ans.empty());
441     }
442    
443    
444 rtomiyasu 25 void LatticeFigureOfMeritToCheckSymmetry::putLatticesOfHigherSymmetry(
445     const ePointGroup& epg, const Double& resol,
446     vector<LatticeFigureOfMeritToCheckSymmetry>& lattice_result) const
447 rtomiyasu 3 {
448 rtomiyasu 25 lattice_result.clear();
449     map< SymMat<Double>, NRMat<Int4> > S_red_tray;
450     if( !this->checkLatticeSymmetry(epg, resol, S_red_tray) ) return;
451 rtomiyasu 3
452 rtomiyasu 25 const BravaisType& ebrat_original = this->putLatticeFigureOfMerit().putBravaisType();
453     const eCentringType eblat = (ebrat_original.enumBravaisType()==Monoclinic_B?
454     (epg==D31d_rho?Prim:(epg==D3d_1_hex?Rhom_hex:BaseZ)):ebrat_original.enumCentringType());
455 rtomiyasu 3
456 rtomiyasu 25 const NRMat<Int4> matrix_min_to_sell = this->putInitialForm().second;
457 rtomiyasu 3
458 rtomiyasu 25 SymMat<Double> S_super(4);
459     NRMat<Int4> trans_mat(4,3);
460 rtomiyasu 3
461 rtomiyasu 25 for(map< SymMat<Double>, NRMat<Int4> >::const_iterator it=S_red_tray.begin(); it!=S_red_tray.end(); it++)
462 rtomiyasu 3 {
463 rtomiyasu 25 // S_super = it->second * it->first * Transpose(it->second) is close to
464     // Delone-reduced form of the original lattice.
465     S_super = transform_sym_matrix(it->second, it->first );
466 rtomiyasu 3
467 rtomiyasu 25 trans_mat = identity_matrix<Int4>(4);
468 rtomiyasu 3
469 rtomiyasu 25 // S_super = trans_mat * it->second * it->first * Transpose(trans_mat * it->second).
470     put_Selling_reduced_dim_less_than_4(S_super, trans_mat);
471     moveSmallerDiagonalLeftUpper(S_super, trans_mat);
472 rtomiyasu 3
473 rtomiyasu 25 lattice_result.push_back( LatticeFigureOfMeritToCheckSymmetry( BravaisType( pair<eCentringType, ePointGroup>(eblat, epg) ),
474     SymMat43_Double(it->first, mprod(trans_mat, it->second) ) ) );
475 rtomiyasu 3 }
476     }
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