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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 "check_equiv.hh"
29 rtomiyasu 3 #include "ReducedLatticeToCheckBravais.hh"
30 rtomiyasu 25 #include "../utility_lattice_reduction/put_Buerger_reduced_lattice.hh"
31     #include "../utility_lattice_reduction/put_Selling_reduced_lattice.hh"
32 rtomiyasu 3 #include "../utility_func/zmath.hh"
33 rtomiyasu 17 #include "../utility_data_structure/FracMat.hh"
34 rtomiyasu 3
35    
36     static void put_transform_matrix_from_sell_to_neighbor_base(vector< NRMat<Int4> >& arg,
37     const bool& does_prudent_search)
38     {
39     static const Int4 ISIZE = 69;
40     static const Int4 mat_tray[ISIZE][3][3]
41     = {
42     { { 1, 0, 0 },
43     { 0, 1, 0 },
44     { 0, 0, 1 } },
45     { { 1, 0, 0 },
46     { 0, 0, 1 },
47     { 0, 1, 0 } },
48     { { 1, 0, 0 },
49     { 0, 1, 1 },
50     { 0, -1, 0 } },
51     { { 1, 0, 0 },
52     { 0, -1, 0 },
53     { 0, 1, 1 } },
54     { { 1, 0, 0 },
55     { -1, 1, 0 },
56     { 0, 0, 1 } },
57     { { 1, 0, 0 },
58     { -1, 1, 0 },
59     { 0, -1, -1 } },
60     { { 1, 0, 0 },
61     { 0, 0, 1 },
62     { -1, 1, 0 } },
63     { { 1, 0, 0 },
64     { 0, -1, -1 },
65     { -1, 1, 0 } },
66     { { 1, 0, 0 },
67     { 0, 0, 1 },
68     { 0, -1, -1 } },
69     { { 1, 0, 0 },
70     { 0, -1, -1 },
71     { 0, 0, 1 } },
72     { { 1, 0, 0 },
73     { 0, 1, 1 },
74     { -1, 0, -1 } },
75     { { 1, 0, 0 },
76     { 0, 0, 1 },
77     { -1, -1, -1 } },
78     { { 0, 0, 1 },
79     { 1, 0, 0 },
80     { 0, 1, 0 } },
81     { { -1, 1, 0 },
82     { 1, 0, 0 },
83     { 0, 0, 1 } },
84     { { -1, 1, 0 },
85     { 1, 0, 0 },
86     { 0, -1, -1 } },
87     { { 0, 0, 1 },
88     { 1, 0, 0 },
89     { -1, 1, 0 } },
90     { { 0, 0, 1 },
91     { 1, 0, 0 },
92     { 0, -1, -1 } },
93     { { 0, 0, 1 },
94     { 1, 0, 0 },
95     { -1, -1, -1 } },
96     { { -1, 1, 0 },
97     { 0, 0, 1 },
98     { 1, 0, 0 } },
99     { { 0, 0, 1 },
100     { -1, 1, 0 },
101     { 1, 0, 0 } },
102     { { 0, 0, 1 },
103     { -1, -1, -1 },
104     { 1, 0, 0 } },
105     { { 1, 0, 0 },
106     { 0, 1, 0 },
107     { -1, 0, 1 } },
108     { { 1, 0, 0 },
109     { 0, 1, 0 },
110     { 0, -1, -1 } },
111     { { 1, 0, 0 },
112     { -1, 0, 1 },
113     { 0, 1, 0 } },
114     { { 1, 0, 0 },
115     { 0, -1, -1 },
116     { 0, 1, 0 } },
117     { { 1, 0, 0 },
118     { 0, 0, 1 },
119     { 0, -1, 0 } },
120     { { 1, 0, 0 },
121     { -1, 1, -1 },
122     { 0, -1, 0 } },
123     { { 1, 0, 0 },
124     { 0, -1, 0 },
125     { 0, 0, 1 } },
126     { { 1, 0, 0 },
127     { 0, -1, 0 },
128     { -1, 1, -1 } },
129     { { 1, 0, 0 },
130     { 0, 1, 1 },
131     { 0, 0, -1 } },
132     { { 1, 0, 0 },
133     { 0, 0, -1 },
134     { 0, 1, 1 } },
135     { { 1, 0, 0 },
136     { 0, 0, -1 },
137     { -1, -1, 0 } },
138     { { 1, 0, 0 },
139     { 0, 1, 1 },
140     { -1, -1, 0 } },
141     { { 1, 0, 0 },
142     { -1, -1, 0 },
143     { 0, 0, -1 } },
144     { { 1, 0, 0 },
145     { -1, -1, 0 },
146     { 0, 1, 1 } },
147     { { 1, 0, 0 },
148     { 0, 0, 1 },
149     { -1, 1, -1 } },
150     { { 1, 0, 0 },
151     { -1, 1, -1 },
152     { 0, 0, 1 } },
153     { { 1, 0, 0 },
154     { -1, 0, 1 },
155     { 0, -1, -1 } },
156     { { 1, 0, 0 },
157     { 0, -1, -1 },
158     { -1, 0, 1 } },
159     { { -1, 0, 1 },
160     { 1, 0, 0 },
161     { 0, 1, 0 } },
162     { { 0, -1, -1 },
163     { 1, 0, 0 },
164     { 0, 1, 0 } },
165     { { 0, 0, 1 },
166     { 1, 0, 0 },
167     { 0, -1, 0 } },
168     { { -1, 1, -1 },
169     { 1, 0, 0 },
170     { 0, -1, 0 } },
171     { { 0, 1, 1 },
172     { 1, 0, 0 },
173     { 0, 0, -1 } },
174     { { 0, 0, -1 },
175     { 1, 0, 0 },
176     { 0, 1, 1 } },
177     { { 0, 0, -1 },
178     { 1, 0, 0 },
179     { -1, -1, 0 } },
180     { { 0, 1, 1 },
181     { 1, 0, 0 },
182     { -1, -1, 0 } },
183     { { -1, -1, 0 },
184     { 1, 0, 0 },
185     { 0, 0, -1 } },
186     { { -1, -1, 0 },
187     { 1, 0, 0 },
188     { 0, 1, 1 } },
189     { { 0, 0, 1 },
190     { 1, 0, 0 },
191     { -1, 1, -1 } },
192     { { -1, 1, -1 },
193     { 1, 0, 0 },
194     { 0, 0, 1 } },
195     { { -1, 0, 1 },
196     { 1, 0, 0 },
197     { 0, -1, -1 } },
198     { { 0, -1, -1 },
199     { 1, 0, 0 },
200     { -1, 0, 1 } },
201     { { 0, 1, 1 },
202     { 0, 0, -1 },
203     { 1, 0, 0 } },
204     { { 0, 0, -1 },
205     { 0, 1, 1 },
206     { 1, 0, 0 } },
207     { { 0, 0, -1 },
208     { -1, -1, 0 },
209     { 1, 0, 0 } },
210     { { 0, 1, 1 },
211     { -1, -1, 0 },
212     { 1, 0, 0 } },
213     { { -1, -1, 0 },
214     { 0, 0, -1 },
215     { 1, 0, 0 } },
216     { { -1, -1, 0 },
217     { 0, 1, 1 },
218     { 1, 0, 0 } },
219     { { 0, 0, 1 },
220     { -1, 1, -1 },
221     { 1, 0, 0 } },
222     { { -1, 1, -1 },
223     { 0, 0, 1 },
224     { 1, 0, 0 } },
225     { { -1, 0, 1 },
226     { 0, -1, -1 },
227     { 1, 0, 0 } },
228     { { 0, -1, -1 },
229     { -1, 0, 1 },
230     { 1, 0, 0 } },
231     { { 1, 1, 0 },
232     { 0, 0, 1 },
233     { 0, -1, -1 } },
234     { { 1, 1, 0 },
235     { 0, -1, -1 },
236     { 0, 0, 1 } },
237     { { 0, 0, 1 },
238     { 1, 1, 0 },
239     { 0, -1, -1 } },
240     { { 0, -1, -1 },
241     { 1, 1, 0 },
242     { 0, 0, 1 } },
243     { { 0, 0, 1 },
244     { 0, -1, -1 },
245     { 1, 1, 0 } },
246     { { 0, -1, -1 },
247     { 0, 0, 1 },
248     { 1, 1, 0 } }
249     };
250    
251     const Int4 ISIZE2 = (does_prudent_search?ISIZE:21);
252     arg.clear();
253     arg.resize(ISIZE2, NRMat<Int4>(3,3));
254     for(Int4 i=0; i<ISIZE2; i++)
255     {
256     NRMat<Int4>& arg_ref = arg[i];
257     const Int4 (*mat)[3] = mat_tray[i];
258     for(Int4 i2=0; i2<3; i2++)
259     {
260     for(Int4 j2=0; j2<3; j2++)
261     {
262     arg_ref[i2][j2] = mat[i2][j2];
263     }
264     }
265     }
266     }
267    
268    
269     static void put_transform_matrix_from_sell_to_neighbor_rhom(vector< NRMat<Int4> >& arg,
270     const bool& does_prudent_search)
271     {
272     static const Int4 ISIZE = 64;
273     static const Int4 mat_tray[ISIZE][3][3]
274     = {
275     { { 1, 0, 0 },
276     { 0, 1, 0 },
277     { 0, 0, 1 } },
278     { { 1, 0, 0 },
279     { 0, 1, 0 },
280     { -1, -1, -1 } },
281     { { 1, 0, 0 },
282     { -1, -1, -1 },
283     { 0, 1, 0 } },
284     { { 1, 0, 0 },
285     { -1, 0, 1 },
286     { 0, -1, 0 } },
287     { { 1, 0, 0 },
288     { 0, 1, -1 },
289     { 0, -1, 0 } },
290     { { 1, 0, 0 },
291     { 0, -1, 0 },
292     { -1, 0, 1 } },
293     { { 1, 0, 0 },
294     { 0, -1, 0 },
295     { 0, 1, -1 } },
296     { { 1, 0, 0 },
297     { -1, 0, 1 },
298     { 0, 1, -1 } },
299     { { 1, 0, 0 },
300     { 0, 1, -1 },
301     { -1, 0, 1 } },
302     { { -1, -1, -1 },
303     { 1, 0, 0 },
304     { 0, 1, 0 } },
305     { { -1, 0, 1 },
306     { 1, 0, 0 },
307     { 0, -1, 0 } },
308     { { 0, 1, -1 },
309     { 1, 0, 0 },
310     { 0, -1, 0 } },
311     { { -1, 0, 1 },
312     { 1, 0, 0 },
313     { 0, 1, -1 } },
314     { { 0, 1, -1 },
315     { 1, 0, 0 },
316     { -1, 0, 1 } },
317     { { -1, 0, 1 },
318     { 0, 1, -1 },
319     { 1, 0, 0 } },
320     { { 0, 1, -1 },
321     { -1, 0, 1 },
322     { 1, 0, 0 } },
323     { { 1, 0, 0 },
324     { 0, 1, 1 },
325     { 0, -1, 0 } },
326     { { 1, 0, 0 },
327     { -1, 0, -1 },
328     { 0, -1, 0 } },
329     { { 1, 0, 0 },
330     { 0, -1, 0 },
331     { 0, 1, 1 } },
332     { { 1, 0, 0 },
333     { 0, -1, 0 },
334     { -1, 0, -1 } },
335     { { 1, 0, 0 },
336     { 0, 1, 1 },
337     { -1, -1, 0 } },
338     { { 1, 0, 0 },
339     { -1, -1, 0 },
340     { 0, 1, 1 } },
341     { { 0, 1, 1 },
342     { 1, 0, 0 },
343     { 0, -1, 0 } },
344     { { -1, 0, -1 },
345     { 1, 0, 0 },
346     { 0, -1, 0 } },
347     { { 0, 1, 1 },
348     { 1, 0, 0 },
349     { -1, -1, 0 } },
350     { { -1, -1, 0 },
351     { 1, 0, 0 },
352     { 0, 1, 1 } },
353     { { 0, 1, 1 },
354     { -1, -1, 0 },
355     { 1, 0, 0 } },
356     { { -1, -1, 0 },
357     { 0, 1, 1 },
358     { 1, 0, 0 } },
359     { { 1, 0, 0 },
360     { 0, 1, 0 },
361     { 0, 0, -1 } },
362     { { 1, 0, 0 },
363     { 0, 1, 0 },
364     { -1, 0, 1 } },
365     { { 1, 0, 0 },
366     { 0, 1, 0 },
367     { 0, -1, -1 } },
368     { { 1, 0, 0 },
369     { 0, 1, 0 },
370     { -1, -1, 1 } },
371     { { 1, 0, 0 },
372     { 0, 0, -1 },
373     { 0, 1, 0 } },
374     { { 1, 0, 0 },
375     { -1, 0, 1 },
376     { 0, 1, 0 } },
377     { { 1, 0, 0 },
378     { 0, -1, -1 },
379     { 0, 1, 0 } },
380     { { 1, 0, 0 },
381     { -1, -1, 1 },
382     { 0, 1, 0 } },
383     { { 1, 0, 0 },
384     { -1, 1, -1 },
385     { 0, -1, 0 } },
386     { { 1, 0, 0 },
387     { 0, -1, 0 },
388     { -1, 1, -1 } },
389     { { 1, 0, 0 },
390     { -1, 1, 0 },
391     { 0, -1, -1 } },
392     { { 1, 0, 0 },
393     { 0, -1, -1 },
394     { -1, 1, 0 } },
395     { { 1, 0, 0 },
396     { 0, 1, 0 },
397     { 0, -1, 1 } },
398     { { 1, 0, 0 },
399     { 0, 1, 0 },
400     { -1, 0, -1 } },
401     { { 1, 0, 0 },
402     { 0, 0, -1 },
403     { 0, -1, 0 } },
404     { { -1, 0, 1 },
405     { 1, 0, 0 },
406     { 0, 1, 0 } },
407     { { 0, -1, -1 },
408     { 1, 0, 0 },
409     { 0, 1, 0 } },
410     { { -1, -1, 1 },
411     { 1, 0, 0 },
412     { 0, 1, 0 } },
413     { { -1, 1, -1 },
414     { 1, 0, 0 },
415     { 0, -1, 0 } },
416     { { 1, 0, 0 },
417     { 0, -1, 0 },
418     { -1, 1, 1 } },
419     { { -1, 1, 0 },
420     { 1, 0, 0 },
421     { 0, -1, -1 } },
422     { { 0, -1, -1 },
423     { 1, 0, 0 },
424     { -1, 1, 0 } },
425     { { 1, 0, 0 },
426     { 0, -1, 1 },
427     { 0, 1, 0 } },
428     { { 1, 0, 0 },
429     { -1, 0, -1 },
430     { 0, 1, 0 } },
431     { { 0, -1, 1 },
432     { 1, 0, 0 },
433     { 0, 1, 0 } },
434     { { -1, 0, -1 },
435     { 1, 0, 0 },
436     { 0, 1, 0 } },
437     { { -1, 1, 1 },
438     { 1, 0, 0 },
439     { 0, -1, 0 } },
440     { { 1, 0, 0 },
441     { -1, 1, 1 },
442     { 0, -1, 0 } },
443     { { -1, 1, 0 },
444     { 0, -1, -1 },
445     { 1, 0, 0 } },
446     { { 0, -1, -1 },
447     { -1, 1, 0 },
448     { 1, 0, 0 } },
449     { { -1, -1, 0 },
450     { 0, 1, -1 },
451     { 1, 0, 0 } },
452     { { 0, 1, -1 },
453     { -1, -1, 0 },
454     { 1, 0, 0 } },
455     { { -1, -1, 0 },
456     { 1, 0, 0 },
457     { 0, 1, -1 } },
458     { { 0, 1, -1 },
459     { 1, 0, 0 },
460     { -1, -1, 0 } },
461     { { 1, 0, 0 },
462     { -1, -1, 0 },
463     { 0, 1, -1 } },
464     { { 1, 0, 0 },
465     { 0, 1, -1 },
466     { -1, -1, 0 } }
467     };
468    
469     const Int4 ISIZE2 = (does_prudent_search?ISIZE:16);
470     arg.clear();
471     arg.resize(ISIZE2, NRMat<Int4>(3,3));
472     for(Int4 i=0; i<ISIZE2; i++)
473     {
474     NRMat<Int4>& arg_ref = arg[i];
475     const Int4 (*mat)[3] = mat_tray[i];
476     for(Int4 i2=0; i2<3; i2++)
477     {
478     for(Int4 j2=0; j2<3; j2++)
479     {
480     arg_ref[i2][j2] = mat[i2][j2];
481     }
482     }
483     }
484     }
485    
486    
487    
488    
489     // The second variable is the inverse matrix of the first variable.
490     static vector< vector< pair< NRMat<Int4>, FracMat > > > put_Transform_Matrix_base()
491     {
492     static const NRMat<Int4> tmat_prim_to_Acell1 = transpose( BravaisType::putTransformMatrixFromPrimitiveToBase(BaseA_Axis) );
493     static const NRMat<Int4> tmat_prim_to_Bcell1 = transpose( BravaisType::putTransformMatrixFromPrimitiveToBase(BaseB_Axis) );
494     static const NRMat<Int4> tmat_prim_to_Ccell1 = transpose( BravaisType::putTransformMatrixFromPrimitiveToBase(BaseC_Axis) );
495    
496     vector< vector< pair< NRMat<Int4>, FracMat > > > S_min_to_sell(6);
497 rtomiyasu 25 vector< pair< NRMat<Int4>, FracMat > >& S_minA_to_sell_qck = S_min_to_sell[(size_t)BaseA_Axis*2];
498     vector< pair< NRMat<Int4>, FracMat > >& S_minA_to_sell_prd = S_min_to_sell[(size_t)BaseA_Axis*2+1];
499     vector< pair< NRMat<Int4>, FracMat > >& S_minB_to_sell_qck = S_min_to_sell[(size_t)BaseB_Axis*2];
500     vector< pair< NRMat<Int4>, FracMat > >& S_minB_to_sell_prd = S_min_to_sell[(size_t)BaseB_Axis*2+1];
501     vector< pair< NRMat<Int4>, FracMat > >& S_minC_to_sell_qck = S_min_to_sell[(size_t)BaseC_Axis*2];
502     vector< pair< NRMat<Int4>, FracMat > >& S_minC_to_sell_prd = S_min_to_sell[(size_t)BaseC_Axis*2+1];
503 rtomiyasu 3
504     vector< NRMat<Int4> > mat_tray;
505     NRMat<Int4> mat(3,3);
506     put_transform_matrix_from_sell_to_neighbor_base(mat_tray, false);
507    
508     for(vector< NRMat<Int4> >::const_iterator it=mat_tray.begin(); it!=mat_tray.end(); it++)
509     {
510     mat = mprod(*it, tmat_prim_to_Acell1);
511     S_minA_to_sell_qck.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
512     mat = mprod(*it, tmat_prim_to_Bcell1);
513     S_minB_to_sell_qck.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
514     mat = mprod(*it, tmat_prim_to_Ccell1);
515     S_minC_to_sell_qck.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
516     }
517    
518     put_transform_matrix_from_sell_to_neighbor_base(mat_tray, true);
519    
520     for(vector< NRMat<Int4> >::const_iterator it=mat_tray.begin(); it!=mat_tray.end(); it++)
521     {
522     mat = mprod(*it, tmat_prim_to_Acell1);
523     S_minA_to_sell_prd.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
524     mat = mprod(*it, tmat_prim_to_Bcell1);
525     S_minB_to_sell_prd.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
526     mat = mprod(*it, tmat_prim_to_Ccell1);
527     S_minC_to_sell_prd.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
528     }
529    
530     return S_min_to_sell;
531     }
532    
533    
534     // The second variable is the inverse matrix of the first variable.
535     static vector< pair< NRMat<Int4>, FracMat > > put_Transform_Matrix_face()
536     {
537     static const NRMat<Int4> tmat_prim_to_face = transpose( BravaisType::putTransformMatrixFromPrimitiveToFace() );
538    
539     vector< pair< NRMat<Int4>, FracMat > > S_min_to_sell;
540    
541     NRMat<Int4> mat = mprod(put_matrix_XYZ(), tmat_prim_to_face);
542     S_min_to_sell.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
543    
544 rtomiyasu 25 mat = mprod(put_matrix_ZXY(), tmat_prim_to_face);
545 rtomiyasu 3 S_min_to_sell.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
546    
547     mat = mprod(put_matrix_YZX(), tmat_prim_to_face);
548     S_min_to_sell.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
549    
550     return S_min_to_sell;
551     }
552    
553    
554     // The second variable is the inverse matrix of the first variable.
555     static vector< pair< NRMat<Int4>, FracMat > > put_Transform_Matrix_body()
556     {
557     static const NRMat<Int4> tmat_prim_to_body = BravaisType::putTransformMatrixFromBodyToPrimitive();
558    
559     vector< pair< NRMat<Int4>, FracMat > > InvS_min_to_sell;
560    
561     NRMat<Int4> mat = mprod(put_matrix_XYZ(), tmat_prim_to_body);
562     InvS_min_to_sell.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
563    
564 rtomiyasu 25 mat = mprod(put_matrix_ZXY(), tmat_prim_to_body);
565 rtomiyasu 3 InvS_min_to_sell.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
566    
567     mat = mprod(put_matrix_YZX(), tmat_prim_to_body);
568     InvS_min_to_sell.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
569    
570     return InvS_min_to_sell;
571     }
572    
573    
574     // The second variable is the inverse matrix of the first variable.
575     static vector< vector< pair< NRMat<Int4>, FracMat > > > put_Transform_Matrix_rhom()
576     {
577     static const NRMat<Int4> tmat_prim_to_rhomhex = transpose( BravaisType::putTransformMatrixFromPrimitiveToRhomHex() );
578    
579     vector< vector< pair< NRMat<Int4>, FracMat > > > S_min_to_sell(4);
580 rtomiyasu 25 vector< pair< NRMat<Int4>, FracMat > >& S_min_rho_to_sell_qck = S_min_to_sell[(size_t)Rho_Axis*2];
581     vector< pair< NRMat<Int4>, FracMat > >& S_min_rho_to_sell_prd = S_min_to_sell[(size_t)Rho_Axis*2+1];
582     vector< pair< NRMat<Int4>, FracMat > >& S_min_hex_to_sell_qck = S_min_to_sell[(size_t)Hex_Axis*2];
583     vector< pair< NRMat<Int4>, FracMat > >& S_min_hex_to_sell_prd = S_min_to_sell[(size_t)Hex_Axis*2+1];
584 rtomiyasu 3
585     vector< NRMat<Int4> > mat_tray;
586     NRMat<Int4> mat(3,3);
587     put_transform_matrix_from_sell_to_neighbor_rhom(mat_tray, false);
588    
589     for(vector< NRMat<Int4> >::const_iterator it=mat_tray.begin(); it!=mat_tray.end(); it++)
590     {
591     S_min_rho_to_sell_qck.push_back( pair< NRMat<Int4>, FracMat >( *it, FInverse3( *it ) ) );
592    
593     mat = mprod(*it, tmat_prim_to_rhomhex);
594     S_min_hex_to_sell_qck.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
595     }
596    
597     put_transform_matrix_from_sell_to_neighbor_rhom(mat_tray, true);
598    
599     for(vector< NRMat<Int4> >::const_iterator it=mat_tray.begin(); it!=mat_tray.end(); it++)
600     {
601     S_min_rho_to_sell_prd.push_back( pair< NRMat<Int4>, FracMat >( *it, FInverse3( *it ) ) );
602    
603     mat = mprod(*it, tmat_prim_to_rhomhex);
604     S_min_hex_to_sell_prd.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
605     }
606    
607     return S_min_to_sell;
608     }
609    
610    
611     const vector< pair< NRMat<Int4>, FracMat > > ReducedLatticeToCheckBravais::m_trans_mat_red_F = put_Transform_Matrix_face();
612     const vector< pair< NRMat<Int4>, FracMat > > ReducedLatticeToCheckBravais::m_trans_mat_red_I = put_Transform_Matrix_body();
613     const vector< vector< pair< NRMat<Int4>, FracMat > > > ReducedLatticeToCheckBravais::m_trans_mat_red_rhom = put_Transform_Matrix_rhom();
614     const vector< vector< pair< NRMat<Int4>, FracMat > > > ReducedLatticeToCheckBravais::m_trans_mat_red_base = put_Transform_Matrix_base();
615    
616 rtomiyasu 25
617     static bool operator<(const SymMat<Double>& lhs, const SymMat<Double>& rhs)
618     {
619     static const Double EPS_1 = 1.0+sqrt( numeric_limits<double>::epsilon() );
620     assert( lhs.size() == 3 );
621     assert( rhs.size() == 3 );
622    
623     static const Int4 ISIZE = 3;
624     for(Int4 i=0; i<ISIZE; i++)
625     {
626     if( lhs(i,i)*EPS_1 < rhs(i,i) ) return true;
627     if( rhs(i,i)*EPS_1 < lhs(i,i) ) return false;
628    
629     for(Int4 j=0; j<i; j++)
630     {
631     const Double lhs_ij = lhs(i,i)+lhs(j,j)+lhs(i,j)*2.0;
632     const Double rhs_ij = rhs(i,i)+rhs(j,j)+rhs(i,j)*2.0;
633    
634     if( lhs_ij*EPS_1 < rhs_ij ) return true;
635     if( rhs_ij*EPS_1 < lhs_ij ) return false;
636     }
637     }
638    
639     return false;
640     }
641    
642    
643    
644 rtomiyasu 3 ReducedLatticeToCheckBravais::ReducedLatticeToCheckBravais(
645     const eABCaxis& axis1,
646     const eRHaxis& axis2,
647     const bool& does_prudent_sym_search,
648 rtomiyasu 25 const Double& resol, const SymMat<Double>& S_super)
649 rtomiyasu 3 : m_monoclinic_b_type(put_monoclinic_b_type(axis1)),
650     m_rhombohedral_type(put_rhombohedral_type(axis2)),
651 rtomiyasu 25 m_S_super_obtuse( S_super )
652 rtomiyasu 3 {
653 rtomiyasu 25 put_S_Buerger_reduced_IF(resol, m_S_super_obtuse, m_S_red_body, false);
654     put_S_Buerger_reduced_base(m_monoclinic_b_type, does_prudent_sym_search, resol, m_S_super_obtuse, m_S_red_base);
655     put_S_Buerger_reduced_rhom(m_rhombohedral_type, does_prudent_sym_search, resol, m_S_super_obtuse, m_S_red_rhom);
656 rtomiyasu 3
657 rtomiyasu 25 const SymMat<Double> S_super_obtuse3( put_sym_matrix_sizeNplus1toN(m_S_super_obtuse) );
658     const SymMat<Double> inv_S( Inverse3( S_super_obtuse3 ) );
659 rtomiyasu 3
660     // Calculate the inverse of m_S_red.
661     SymMat<Double> inv_S_super_obtuse(4);
662     NRMat<Int4> tmat_inv_S_super_obtuse(4,3);
663    
664     // inv_S_super_obtuse = transpose( tmat_inv_S_super_obtuse) * inverse(S_super_obtuse3) * tmat_inv_S_super_obtuse.
665 rtomiyasu 25 put_Selling_reduced_dim_less_than_4(inv_S, inv_S_super_obtuse, tmat_inv_S_super_obtuse);
666     moveSmallerDiagonalLeftUpper(inv_S_super_obtuse, tmat_inv_S_super_obtuse);
667 rtomiyasu 3 tmat_inv_S_super_obtuse = put_transform_matrix_row4to3(tmat_inv_S_super_obtuse);
668     transpose_square_matrix(tmat_inv_S_super_obtuse);
669    
670 rtomiyasu 25 const SymMat<Double> S_inv_super_obtuse
671     = put_sym_matrix_sizeNtoNplus1( transform_sym_matrix( Inverse3(tmat_inv_S_super_obtuse), S_super_obtuse3 ) );
672 rtomiyasu 3
673 rtomiyasu 25 put_S_Buerger_reduced_IF(resol, S_inv_super_obtuse, m_S_red_face, true);
674 rtomiyasu 3
675 rtomiyasu 25 for(map< SymMat<Double>, NRMat<Int4> >::iterator it=m_S_red_face.begin(); it!=m_S_red_face.end(); it++)
676 rtomiyasu 3 {
677     it->second = put_transform_matrix_row3to4( mprod(tmat_inv_S_super_obtuse, put_transform_matrix_row4to3(it->second) ) );
678     }
679     }
680    
681    
682     ReducedLatticeToCheckBravais::~ReducedLatticeToCheckBravais()
683     {
684     }
685    
686    
687     // On input, inv_flag = false indicates that S_super_obtuse_equiv is Selling-reduced,
688     // and inv_flag = true indicates that Inverse(S_super_obtuse_equiv) is Selling-reduced.
689 rtomiyasu 25 // In the former case, on output, S_red_body are symmetric matrices having a body-centered and Buerger-reduced inverse.
690     // In the latter case, on output, S_red_IF are symmetric matrices having a face-centered and Buerger-reduced inverse.
691     void ReducedLatticeToCheckBravais::put_S_Buerger_reduced_IF(
692     const Double& resol, const SymMat<Double>& S_super_obtuse,
693     map< SymMat<Double>, NRMat<Int4> >& S_red_IF,
694 rtomiyasu 3 const bool& inv_flag)
695     {
696     const vector< pair< NRMat<Int4>, FracMat > >& tmat_red_IF = (inv_flag?m_trans_mat_red_F:m_trans_mat_red_I);
697     S_red_IF.clear();
698    
699     NRMat<Int4> tmat;
700 rtomiyasu 25 SymMat<Double> S2_red0(3), S2_red(3);
701 rtomiyasu 3
702     for(vector< pair< NRMat<Int4>, FracMat > >::const_iterator it=tmat_red_IF.begin(); it!=tmat_red_IF.end(); it++)
703     {
704     const FracMat& inv_mat = it->second;
705 rtomiyasu 25 S2_red0 = transform_sym_matrix(inv_mat.mat, put_sym_matrix_sizeNplus1toN(S_super_obtuse) ) / (inv_mat.denom*inv_mat.denom);
706 rtomiyasu 3 S2_red = S2_red0;
707    
708     cal_average_crystal_system(D2h, S2_red);
709 rtomiyasu 25 if( !check_equiv_m(S2_red0, S2_red, resol) ) continue;
710 rtomiyasu 3
711     tmat = identity_matrix<Int4>(3);
712 rtomiyasu 25 moveLargerDiagonalLeftUpper(S2_red, tmat);
713 rtomiyasu 3 tmat = mprod( put_transform_matrix_row3to4(it->first), transpose(tmat) ); // inverse(tmat) = transpose(tmat).
714    
715 rtomiyasu 25 S_red_IF.insert( SymMat43_Double(S2_red, tmat) );
716 rtomiyasu 3 }
717     }
718    
719 rtomiyasu 25 void ReducedLatticeToCheckBravais::put_S_Buerger_reduced_rhom(
720 rtomiyasu 3 const BravaisType& rhombohedral_type,
721     const bool& does_prudent_sym_search,
722 rtomiyasu 25 const Double& resol, const SymMat<Double>& S_super_obtuse,
723     map< SymMat<Double>, NRMat<Int4> >& S_red_rhomhex)
724 rtomiyasu 3 {
725 rtomiyasu 25 const vector< pair< NRMat<Int4>, FracMat > >& tmat_red_rhom = m_trans_mat_red_rhom[(size_t)rhombohedral_type.enumRHaxis()*2+(does_prudent_sym_search?1:0)];
726 rtomiyasu 3 S_red_rhomhex.clear();
727    
728     NRMat<Int4> tmat;
729 rtomiyasu 25 SymMat<Double> S2_red0(3), S2_red(3);
730 rtomiyasu 3
731     for(vector< pair< NRMat<Int4>, FracMat > >::const_iterator it=tmat_red_rhom.begin(); it!=tmat_red_rhom.end(); it++)
732     {
733     const FracMat& inv_mat = it->second;
734 rtomiyasu 25 S2_red0 = transform_sym_matrix(inv_mat.mat, put_sym_matrix_sizeNplus1toN(S_super_obtuse) ) / (inv_mat.denom*inv_mat.denom);
735 rtomiyasu 3 S2_red = S2_red0;
736    
737 rtomiyasu 17 cal_average_crystal_system(rhombohedral_type.enumLaueGroup(), S2_red);
738 rtomiyasu 25 if( !check_equiv_m(S2_red0, S2_red, resol) ) continue;
739 rtomiyasu 3
740     tmat = put_transform_matrix_row3to4(it->first);
741    
742 rtomiyasu 25 S_red_rhomhex.insert( SymMat43_Double(S2_red, tmat) );
743 rtomiyasu 3 }
744     }
745    
746    
747 rtomiyasu 25 // On input, S_red is Buerger-reduced and S_super_obtuse_equiv is Selling-reduced.
748     // On output, S_red_base are symmetric matrices having a base-centered and Buerger-reduced inverse.
749     void ReducedLatticeToCheckBravais::put_S_Buerger_reduced_base(
750 rtomiyasu 3 const BravaisType& monoclinic_b_type,
751     const bool& does_prudent_sym_search,
752 rtomiyasu 25 const Double& resol, const SymMat<Double>& S_super_obtuse,
753     map< SymMat<Double>, NRMat<Int4> >& S_red_base)
754 rtomiyasu 3 {
755 rtomiyasu 25 const eBASEaxis ibase_axis = monoclinic_b_type.enumBASEaxis();
756     const vector< pair< NRMat<Int4>, FracMat > >& tmat_red_base = m_trans_mat_red_base[(size_t)ibase_axis*2+(does_prudent_sym_search?1:0)];
757 rtomiyasu 3
758     S_red_base.clear();
759    
760     NRMat<Int4> tmat;
761 rtomiyasu 25 SymMat<Double> S2_red0(3), S2_red(3);
762 rtomiyasu 3
763     for(vector< pair< NRMat<Int4>, FracMat > >::const_iterator it=tmat_red_base.begin(); it!=tmat_red_base.end(); it++)
764     {
765     const FracMat& inv_mat = it->second;
766 rtomiyasu 25 S2_red0 = transform_sym_matrix(inv_mat.mat, put_sym_matrix_sizeNplus1toN(S_super_obtuse) ) / (inv_mat.denom*inv_mat.denom);
767 rtomiyasu 3 S2_red = S2_red0;
768    
769 rtomiyasu 17 cal_average_crystal_system(monoclinic_b_type.enumLaueGroup(), S2_red);
770 rtomiyasu 3
771 rtomiyasu 25 if( !check_equiv_m(S2_red0, S2_red, resol) ) continue;
772 rtomiyasu 3
773     tmat = put_transform_matrix_row3to4(it->first);
774 rtomiyasu 25 putBuergerReducedMonoclinicB(monoclinic_b_type, S2_red, tmat);
775 rtomiyasu 3
776 rtomiyasu 25 S_red_base.insert( SymMat43_Double(S2_red, tmat) );
777 rtomiyasu 3 }
778     }
779    
780    
781 rtomiyasu 25 const map< SymMat<Double>, NRMat<Int4> >& ReducedLatticeToCheckBravais::checkCentringType(const BravaisType& brat) const
782 rtomiyasu 3 {
783     if( brat == m_monoclinic_b_type )
784     {
785     return m_S_red_base;
786     }
787 rtomiyasu 25 else if( brat.enumCentringType() == Face )
788 rtomiyasu 3 {
789     return m_S_red_face;
790     }
791 rtomiyasu 25 else if( brat.enumCentringType() == Inner )
792 rtomiyasu 3 {
793     return m_S_red_body;
794     }
795     else if( brat == m_rhombohedral_type )
796     {
797     return m_S_red_rhom;
798     }
799     else
800     {
801     assert(false);
802     return m_S_red_body;
803     }
804     }
805    
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