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Revision 16 - (show annotations) (download) (as text)
Fri Apr 26 08:50:24 2013 UTC (10 years, 10 months ago) by rtomiyasu
File MIME type: text/x-c++src
File size: 24190 byte(s) 
Modifications for GUI development.
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 <iostream>
28 #include "p_out_indexing.hh"
29 #include "ControlParam.hh"
30 #include "PeakPosData.hh"
31 #include "lattice_symmetry/LatticeFigureOfMeritToCheckSymmetry.hh"
32 #include "lattice_symmetry/LatticeFigureOfMeritToDisplay.hh"
33 #include "utility_func/covar_matrix.hh"
34 #include "utility_func/zmath.hh"
35 #include "utility_lattice_reduction/matrix_4by4.hh"
36 #include "utility_data_structure/Bud.hh"
37 #include "utility_data_structure/Node3.hh"
38 #include "utility_data_structure/qdata.hh"
39 #include "utility_data_structure/SymMatWCovar.hh"
40 #include "lattice_symmetry/OutputInfo.hh"
41
42
43 void printQdata(const vector<QData>& qdata,
44 ostream* os)
45 {
46 os->setf(ios::right);
47 os->setf(ios::uppercase);
48 os->setf(ios::showpoint);
49 os->setf(ios::scientific);
50
51 *os << "IGOR" << endl;
52 *os << "WAVES/O index, Q, sqrt_root_of_variance_of_Q" << endl;
53 *os << "BEGIN" << endl;
54
55 const Int4 isize = qdata.size();
56
57 for (Int4 k=0; k<isize; k++)
58 {
59 os->width(5);
60 *os << k+1;
61
62 os->width(15);
63 *os << qdata[k].q;
64
65 os->width(15);
66 *os << sqrt(qdata[k].q_var);
67
68 *os << endl;
69 }
70 *os << "END" << endl;
71 }
72
73
74
75 void print_bud_data(const vector<Bud>& bud_basket,
76 const Vec_BOOL& root_flag,
77 const vector< vector<Int4> >& leftbr_tray,
78 const vector< vector<Int4> >& rightbr_tray,
79 const vector< vector<Int4> >& root_leftbr,
80 const vector< vector<Int4> >& root_rightbr,
81 const string& fname)
82 {
83 ofstream ofs(fname.c_str());
84 ostream *os;
85 os = &ofs;
86
87 *os << "IGOR" << endl;
88 *os << "WAVES/O ";
89
90 *os << "Number, K1, K2, K3, K4, (Q1+Q2)*2-Q3-Q4, Err[(Q1+Q2)*2-Q3-Q4]";
91 *os << "root?, super_base?, left_branch, right_branch, left_root, right_root, tree_index" << endl;
92
93 *os << "BEGIN" << endl;
94 os->setf(ios::right);
95 os->setf(ios::uppercase);
96 os->setf(ios::showpoint);
97
98 Int4 k=0;
99 for(vector<Bud>::const_iterator it=bud_basket.begin(); it!=bud_basket.end(); it++, k++)
100 {
101 os->unsetf(ios::scientific);
102 os->width(5);
103 *os << k+1;
104
105 os->width(5);
106 if( it->iK1() < 0 ) *os << -1;
107 else *os << it->iK1() + 1;
108
109 os->width(5);
110 if( it->iK2() < 0 ) *os << -1;
111 else *os << it->iK2() + 1;
112
113 os->width(5);
114 if( it->iK3() < 0 ) *os << -1;
115 else *os << it->iK3() + 1;
116
117 os->width(5);
118 if( it->iK4() < 0 ) *os << -1;
119 else *os << it->iK4() + 1;
120
121 const VCData diff = (it->Q1()+it->Q2())*2-(it->Q3()+it->Q4());
122
123 os->setf(ios::scientific);
124 os->width(15);
125 *os << diff.Value();
126
127 os->width(15);
128 *os << sqrt( diff.Variance() );
129
130 os->precision(6);
131 os->width(5);
132 if( root_flag[k] ) *os << 1;
133 else *os << 0;
134
135 os->width(5);
136 if( it->IsSuperBasisObtuse() ) *os << 1;
137 else *os << 0;
138
139 os->width(10);
140 if( leftbr_tray[k].empty() ) *os << "Emp";
141 else
142 {
143 *os << leftbr_tray[k][0] + 1;
144 for(UInt4 l=1; l<leftbr_tray[k].size(); l++) *os << ":" << leftbr_tray[k][l] + 1;
145 }
146
147 os->width(10);
148 if( rightbr_tray[k].empty() ) *os << "Emp";
149 else
150 {
151 *os << rightbr_tray[k][0] + 1;
152 for(UInt4 l=1; l<rightbr_tray[k].size(); l++) *os << ":" << rightbr_tray[k][l] + 1;
153 }
154
155 os->width(10);
156 if( root_leftbr[k].empty() ) *os << "Emp";
157 else
158 {
159 *os << root_leftbr[k][0] + 1;
160 for(UInt4 l=1; l<root_leftbr[k].size(); l++) *os << ":" << root_leftbr[k][l] + 1;
161 }
162
163 os->width(10);
164 if( root_rightbr[k].empty() ) *os << "Emp";
165 else
166 {
167 *os << root_rightbr[k][0] + 1;
168 for(UInt4 l=1; l<root_rightbr[k].size(); l++) *os << ":" << root_rightbr[k][l] + 1;
169 }
170
171 *os << endl;
172 }
173 *os << "END" << endl;
174
175 ofs.close();
176 }
177
178
179
180
181 void print_bud_data(const vector<Bud>& bud_basket, const string& fname)
182 {
183 ofstream ofs(fname.c_str());
184 ostream *os;
185 os = &ofs;
186
187 *os << "IGOR" << endl;
188 *os << "WAVES/O ";
189
190 *os << "Number, K1, K2, K3, K4, (Q1+Q2)*2-Q3-Q4, Err[(Q1+Q2)*2-Q3-Q4]";
191 *os << "root?, super_base?, left_branch, right_branch, left_root, right_root, tree_index" << endl;
192
193 *os << "BEGIN" << endl;
194 os->setf(ios::right);
195 os->setf(ios::uppercase);
196 os->setf(ios::showpoint);
197
198 Int4 k=0;
199 for(vector<Bud>::const_iterator it=bud_basket.begin(); it!=bud_basket.end(); it++, k++)
200 {
201 os->unsetf(ios::scientific);
202 os->width(5);
203 *os << k+1;
204
205 os->width(5);
206 if( it->iK1() < 0 ) *os << -1;
207 else *os << it->iK1() + 1;
208
209 os->width(5);
210 if( it->iK2() < 0 ) *os << -1;
211 else *os << it->iK2() + 1;
212
213 os->width(5);
214 if( it->iK3() < 0 ) *os << -1;
215 else *os << it->iK3() + 1;
216
217 os->width(5);
218 if( it->iK4() < 0 ) *os << -1;
219 else *os << it->iK4() + 1;
220
221 const VCData diff = (it->Q1()+it->Q2())*2-(it->Q3()+it->Q4());
222
223 os->setf(ios::scientific);
224 os->width(15);
225 *os << diff.Value();
226
227 os->width(15);
228 *os << sqrt( diff.Variance() );
229
230 os->width(5);
231 if( it->IsSuperBasisObtuse() ) *os << 1;
232 else *os << 0;
233
234 *os << endl;
235 }
236 *os << "END" << endl;
237
238 ofs.close();
239 }
240
241
242
243
244 void print_node_data(const vector<Node3>& node_basket,
245 const string& fname)
246 {
247 ofstream ofs(fname.c_str());
248 ostream *os;
249 os = &ofs;
250
251 ofs << "** Node, K1, K2, K3, K1-K2, K1-K3, K2-K3, Q1, Q2, Q3, Q12, Q13, Q23, UnitcellVolume" << endl;
252
253 os->setf(ios::scientific);
254 os->precision(4);
255
256 Int4 iK1, iK2, iK3;
257 Int4 iK12, iK13, iK23;
258 Double detS;
259 for(UInt4 l=0; l<node_basket.size(); l++)
260 {
261 os->width(5);
262 *os << l + 1;
263
264 const Node3& nodex = node_basket[l];
265 iK1 = nodex.iK(0);
266 iK2 = nodex.iK(1);
267 iK3 = nodex.iK(2);
268
269 iK12 = nodex.iSumK(0,1);
270 iK13 = nodex.iSumK(0,2);
271 iK23 = nodex.iSumK(1,2);
272
273 os->width(8);
274 if( iK1 >= 0 ) *os << iK1 + 1;
275 else *os << -1;
276
277 os->width(5);
278 if( iK2 >= 0 ) *os << iK2 + 1;
279 else *os << -1;
280
281 os->width(5);
282 if( iK3 >= 0 ) *os << iK3 + 1;
283 else *os << -1;
284
285 os->width(8);
286 if( iK12 >= 0 ) *os << iK12 + 1;
287 else *os << -1;
288
289 os->width(5);
290 if( iK13 >= 0 ) *os << iK13 + 1;
291 else *os << -1;
292
293 os->width(5);
294 if( iK23 >= 0 ) *os << iK23 + 1;
295 else *os << -1;
296
297
298 os->width(15);
299 *os << nodex.K(0).Value();
300
301 os->width(15);
302 *os << nodex.K(1).Value();
303
304 os->width(15);
305 *os << nodex.K(2).Value();
306
307 os->width(15);
308 *os << nodex.SumK(0,1).Value();
309
310 os->width(15);
311 *os << nodex.SumK(0,2).Value();
312
313 os->width(15);
314 *os << nodex.SumK(1,2).Value();
315
316 detS = nodex.putDeterminantS();
317
318 os->width(20);
319 *os << 1.0/sqrt(detS);
320
321 *os << endl;
322 }
323 *os << endl;
324 }
325
326
327
328
329 void printHKLdata(const vector<LatticeFigureOfMeritToCheckSymmetry> lattice_result[],
330 const OutputInfo outinfo[],
331 const eSortCriterion& sort_criterion,
332 const ControlParam& cdata,
333 const PeakPosData& pdata,
334 const string& fname)
335 {
336 static const ArrayIndex NUM_LS = put_cs_num();
337
338 ofstream ofs(fname.c_str());
339 ostream *os;
340 os = &ofs;
341
342 os->setf(ios::scientific);
343 os->precision(4);
344
345 pair< vector<Int4>::const_iterator, vector<Int4>::const_iterator> it_pair;
346 SymMatWCovar dbl_S(3);
347 VecDat3<Double> length_axis, angle_axis;
348 SymMat<VCData> S_red2(3);
349 set< SymMat<VCData> > S_tray;
350
351 Int4 label_start=0;
352 os->width(label_start);
353 *os << "" << "<?xml version=\"1.0\" encoding=\"UTF-8\" ?>\n";
354
355 os->width(label_start);
356 *os << "" << "<ZCodeParameters>\n";
357 label_start++;
358
359 os->width(label_start);
360 *os << "" << "<ConographOutput>\n";
361 label_start++;
362
363 os->width(label_start);
364 *os << "" << "<!-- Information on the best " + putLabel(sort_criterion) + " solution for each Bravais type.\n";
365 os->width(label_start+6);
366 *os << "" << "TNB : total number of solutions of the Bravais types,\n";
367 os->width(label_start+6);
368 *os << "" << putLabel(SCM) << " : de Wolff figure of merit,\n";
369 os->width(label_start+6);
370 *os << "" << putLabel(SCWuM) << " : Wu figure of merit,\n";
371 // os->width(label_start+6);
372 // *os << "" << putLabel(SCNormM) << " : normalized de Wolff figure of merit,\n";
373 os->width(label_start+6);
374 *os << "" << putLabel(SCRevM) << " : reversed de Wolff figure of merit,\n";
375 os->width(label_start+6);
376 *os << "" << putLabel(SCSymM) << " : symmetric de Wolff figure of merit,\n";
377 os->width(label_start+6);
378 *os << "" << putLabel(SCNN) << " : number of lattices in the neighborhood,\n";
379 os->width(label_start+6);
380 *os << "" << "VOL : unit-cell volume.\n";
381 os->width(label_start);
382 *os << "" << "Bravais Lattice : TNB";
383 for(ArrayIndex i=0; i<putNumberOfSortCriterion(); i++)
384 {
385 *os << ", " << putLabel(eSortCriterion(i));
386 }
387 *os << ", VOL\n";
388
389 for(ArrayIndex k=NUM_LS-1; k>=0; k--)
390 {
391 os->width(17);
392 *os << put_cs_name(eCrystalSystem(k), cdata.putBaseCenteredAxis()) << " : ";
393 os->width(7);
394 *os << outinfo[k].putCandidateNumToOutput();
395
396 const ArrayIndex& index = outinfo[k].putIndex( outinfo[k].putLatticeLabelSelectedFromListToOutput(sort_criterion) );
397 if( index >= 0 )
398 {
399 const LatticeFigureOfMerit& lat_fom = lattice_result[k][index].putLatticeFigureOfMerit();
400 const SetOfFigureOfMerit& set_fom = lat_fom.putFiguresOfMerit();
401
402 os->width(15);
403 *os << set_fom.putFigureOfMeritWolff();
404
405 os->width(15);
406 *os << set_fom.putFigureOfMeritWu();
407
408 // os->width(15);
409 // *os << set_fom.putNormalizedFigureOfMeritWolff();
410
411 os->width(15);
412 *os << set_fom.putReversedFigureOfMerit();
413
414 os->width(15);
415 *os << set_fom.putSymmetricFigureOfMerit();
416
417 os->width(5);
418 *os << lattice_result[k][index].putNumberOfLatticesInNeighborhood();
419
420 os->width(15);
421 *os << lat_fom.putLatticeVolume();
422
423 // os->width(15);
424 // *os << set_fom.putFigureOfMeritWolff_Original();
425 //
426 // os->width(15);
427 // *os << set_fom.putFigureOfMeritWu_Original();
428 }
429 *os << endl;
430 }
431 os->width(label_start);
432 *os << "" << "-->\n\n";
433 os->width(label_start);
434 *os << "" << "<!-- Labels of the solution with the best figure of merit.\n";
435 for(ArrayIndex k=NUM_LS-1; k>=0; k--)
436 {
437 os->width(18);
438 *os << put_cs_name(eCrystalSystem(k), cdata.putBaseCenteredAxis()) << ", Best Score : Lattice constants, label.\n";
439 // if( lattice_result[k].empty() )
440 // {
441 // *os << "\n";
442 // continue;
443 // }
444 for(ArrayIndex i=0; i<putNumberOfSortCriterion(); i++)
445 {
446 os->width(15);
447 *os << putLabel(eSortCriterion(i)) << " = ";
448
449 const ArrayIndex index = outinfo[k].putIndex( outinfo[k].putLatticeLabelSelectedAmongAll(eSortCriterion(i)) );
450 os->width(12);
451 if( index >= 0 )
452 {
453 const LatticeFigureOfMerit& lat_fom = lattice_result[k][index].putLatticeFigureOfMerit();
454 const SetOfFigureOfMerit& set_fom = lat_fom.putFiguresOfMerit();
455
456 if( eSortCriterion(i) == SCM )
457 {
458 *os << set_fom.putFigureOfMeritWolff();
459 }
460 else if( eSortCriterion(i) == SCWuM )
461 {
462 *os << set_fom.putFigureOfMeritWu();
463 }
464 // if( eSortCriterion(i) == SCNormM )
465 // {
466 // *os << set_fom.putNormalizedFigureOfMeritWolff();
467 // }
468 else if( eSortCriterion(i) == SCRevM )
469 {
470 *os << set_fom.putReversedFigureOfMerit();
471 }
472 else if( eSortCriterion(i) == SCSymM )
473 {
474 *os << set_fom.putSymmetricFigureOfMerit();
475 }
476 else if( eSortCriterion(i) == SCNN )
477 {
478 *os << lattice_result[k][index].putNumberOfLatticesInNeighborhood();
479 }
480 // else if( eSortCriterion(i) == SCM_org )
481 // {
482 // *os << set_fom.putFigureOfMeritWolff_Original();
483 // }
484 // else if( eSortCriterion(i) == SCWuM_org )
485 // {
486 // *os << set_fom.putFigureOfMeritWu_Original();
487 // }
488
489 *os << " : ";
490 lat_fom.putReducedLatticeConstantsDegree(cdata.putBaseCenteredAxis(), cdata.putRhombohedralAxis(), length_axis, angle_axis);
491 os->width(14);
492 *os << length_axis[0];
493 os->width(14);
494 *os << length_axis[1];
495 os->width(14);
496 *os << length_axis[2];
497 os->width(14);
498 *os << angle_axis[0];
499 os->width(14);
500 *os << angle_axis[1];
501 os->width(14);
502 *os << angle_axis[2];
503 os->width(10);
504 *os << lattice_result[k][index].putStringLabel();
505 *os << endl;
506 }
507 else
508 {
509 *os << "- -" << " : - -\n";
510 }
511 }
512 *os << endl;
513 }
514 os->width(label_start);
515 *os << "" << "-->\n\n";
516
517 pair<eCrystalSystem, lattice_label> selected_lattice_info = put_selected_lattice_from_all(lattice_result, outinfo, sort_criterion);
518 const ArrayIndex selected_lattice_index = outinfo[selected_lattice_info.first].putIndex(selected_lattice_info.second);
519
520 if( selected_lattice_index >= 0 )
521 {
522 const LatticeFigureOfMeritToCheckSymmetry& selected_lattice = lattice_result[selected_lattice_info.first][selected_lattice_index];
523
524 os->width(label_start);
525 *os << "" << "<!-- Information on the selected candidates.-->\n";
526
527 os->width(label_start);
528 *os << "" << "<SelectedLatticeCandidate number=\"" << selected_lattice.putStringLabel() << "\">\n";
529 label_start++;
530
531 selected_lattice.printLatticeInformation(lattice_result, outinfo, cdata.putBaseCenteredAxis(), cdata.putRhombohedralAxis(), label_start, os);
532
533 label_start--;
534 os->width(label_start);
535 *os << "" << "</SelectedLatticeCandidate>\n\n";
536 }
537
538 for(ArrayIndex k=NUM_LS-1; k>=0; k--)
539 {
540 *os << "\n";
541 os->width(label_start);
542 *os << "" << "<!-- Candidates for " << put_cs_name(eCrystalSystem(k), cdata.putBaseCenteredAxis()) << " -->\n\n";
543
544 const Int4 num_topo = lattice_result[k].size();
545
546 for(Int4 n=0; n<num_topo; n++)
547 {
548 const LatticeFigureOfMeritToCheckSymmetry& ans = lattice_result[k][n];
549 if( !outinfo[k].IsOutput(ans.putLatticeLabel()) ) continue;
550
551 os->width(label_start);
552 *os << "" << "<LatticeCandidate number=\"" << ans.putStringLabel() << "\">\n";
553 label_start++;
554 ans.printLatticeInformation(lattice_result, outinfo, cdata.putBaseCenteredAxis(), cdata.putRhombohedralAxis(), label_start, os);
555
556 label_start--;
557 os->width(label_start);
558 *os << "" << "</LatticeCandidate>\n\n";
559 }
560 *os << endl;
561 }
562
563 label_start--;
564 os->width(label_start);
565 *os << "" << "</ConographOutput>\n";
566
567 label_start--;
568 os->width(label_start);
569 *os << "" << "</ZCodeParameters>\n";
570 }
571
572
573
574 void printHKLdata(const vector<LatticeFigureOfMeritToDisplay> lattice_result,
575 const ControlParam& cdata,
576 const PeakPosData& pdata,
577 const string& fname)
578 {
579 ofstream ofs(fname.c_str());
580 ostream *os;
581 os = &ofs;
582
583 os->setf(ios::scientific);
584 os->precision(4);
585
586 pair< vector<Int4>::const_iterator, vector<Int4>::const_iterator> it_pair;
587 SymMatWCovar dbl_S(3);
588 VecDat3<Double> length_axis, angle_axis;
589 SymMat<VCData> S_red2(3);
590 set< SymMat<VCData> > S_tray;
591
592 Int4 label_start=0;
593 os->width(label_start);
594 *os << "" << "<ZCodeParameters>\n";
595 label_start++;
596
597 os->width(label_start);
598 *os << "" << "<ConographOutput>\n";
599 label_start++;
600
601 const Int4 num_topo = lattice_result.size();
602
603 for(Int4 n=0; n<num_topo; n++)
604 {
605 const LatticeFigureOfMeritZeroShift& ans = lattice_result[n].putLatticeFigureOfMerit();
606
607 os->width(label_start);
608 *os << "" << "<LatticeCandidate>\n";
609 label_start++;
610 ans.printLatticeInformation(cdata.putBaseCenteredAxis(), cdata.putRhombohedralAxis(), label_start, os);
611 lattice_result[n].printIndexingResult(cdata, pdata, label_start, os);
612
613 label_start--;
614 os->width(label_start);
615 *os << "" << "</LatticeCandidate>\n\n";
616 }
617 *os << endl;
618
619 label_start--;
620 os->width(label_start);
621 *os << "" << "</ConographOutput>\n";
622
623 label_start--;
624 os->width(label_start);
625 *os << "" << "</ZCodeParameters>\n";
626 }
627
628
629
630 void printPeakPosition(
631 const ControlParam& cdata,
632 const PeakPosData& pdata,
633 const eABCaxis& axis1, const eRHaxis& axis2,
634 const LatticeFigureOfMeritToDisplay& latfit,
635 const string& fname)
636 {
637 ofstream ofs(fname.c_str());
638 ostream * const os = &ofs;
639
640 *os << "IGOR\n";
641 *os << "WAVES/O ";
642
643 pdata.printData(os);
644
645 // const Int4 isize = latfit.size();
646
647 for (Int4 j=0, j1=1; j<1; j++, j1++)
648 {
649 *os << "WAVES/O dphase_" << j1 << ", xphase_" << j1 << ", yphase_" << j1 << ", ";
650 *os << "h_" << j1 << ", ";
651 *os << "k_" << j1 << ", ";
652 *os << "l_" << j1;
653 *os << endl;
654
655 *os << "BEGIN\n";
656
657 const vector<HKL_Q>& cal_hkl_tray = latfit.putCalMillerIndices();
658 Vec_DP cal_pos_tray;
659 latfit.putCalculatedPeakPosInRange(cdata, cal_pos_tray);
660
661 const Int4 peak_num = cal_hkl_tray.size();
662
663 for (Int4 i=0; i<peak_num; i++)
664 {
665 os->width(15);
666 *os << 1.0 / sqrt( cal_hkl_tray[i].Q() );
667
668 os->width(15);
669 if( cal_pos_tray[i] < 0.0 )
670 {
671 *os << "NAN";
672 }
673 else
674 {
675 *os << cal_pos_tray[i];
676 }
677 os->width(15);
678 *os << 0.0;
679
680 const VecDat3<Int4>& hkl = cal_hkl_tray[i].HKL();
681
682 os->width(5);
683 *os << hkl[0];
684 os->width(5);
685 *os << hkl[1];
686 os->width(5);
687 *os << hkl[2];
688
689 *os << endl;
690 }
691 *os << "END\n\n";
692 }
693
694 VecDat3<Double> length_axis, angle_axis;
695 const string str_num_ref = num2str( cdata.putNumberOfReflectionsForFigureOfMerit() );
696
697
698 *os << "X Display " << pdata.putYIntColumnTitle() << " vs " << pdata.putXColumnTitle() << endl;
699 *os << "X ModifyGraph mirror(left)=2\n";
700 *os << "X ModifyGraph mirror(bottom)=2\n";
701 *os << "X ModifyGraph rgb(" << pdata.putYIntColumnTitle() << ")=(0,15872,65280)\n";
702
703 *os << "X AppendToGraph height vs peakpos\n";
704 *os << "X ModifyGraph mode(height)=3,marker(height)=17\n";
705 *os << "X ModifyGraph rgb(height)=(0,65280,65280)\n";
706
707 for (Int4 j=0, j1=1; j<1; j++, j1++)
708 {
709 *os << "X AppendToGraph yphase_" << j1 << " vs xphase_" << j1 << endl;
710 *os << "X ModifyGraph offset(yphase_" << j1 << ")={0,0},mode(yphase_" << j1 << ")=3,marker(yphase_" << j1;
711 *os << ")=10,msize(yphase_" << j1 << ")=3,mrkThick(yphase_" << j1 << ")=0.6,rgb(yphase_" << j1 << ")=(3,52428,1)" << endl;
712 }
713
714 *os << "X Legend/C/N=text0/J/A=MC \"";
715 *os << "\\s(yphase_" << 1 << ") "
716 + put_cs_name(latfit.putLatticeFigureOfMerit().enumCrystalSystem(), cdata.putBaseCenteredAxis()) + " "
717 + latfit.putLatticeFigureOfMerit().printOptimizedLatticeConstants(cdata.putBaseCenteredAxis(), cdata.putRhombohedralAxis(), 3);
718 *os << "\"\nX Legend/C/N=text0/J/A=RT/X=0.00/Y=0.00";
719
720 ofs.close();
721 }
722
723
724
725 void printPeakPosition(
726 const ControlParam& cdata,
727 const PeakPosData& pdata,
728 const eABCaxis& axis1, const eRHaxis& axis2,
729 const vector<LatticeFigureOfMeritToDisplay>& latfit_tray,
730 const Double& offset_first,
731 const string& fname)
732 {
733 ofstream ofs(fname.c_str());
734 ostream * const os = &ofs;
735
736 *os << "IGOR\n";
737 *os << "WAVES/O ";
738
739 pdata.printData(os);
740
741 if( latfit_tray.empty() ) return;
742
743 const Int4 isize = latfit_tray.size();
744 for (Int4 j=0, j1=1; j<isize; j++, j1++)
745 {
746 const LatticeFigureOfMeritToDisplay& latfit = latfit_tray[j];
747
748 *os << "WAVES/O dphase_" << j1 << ", xphase_" << j1 << ", yphase_" << j1 << ", ";
749 *os << "h_" << j1 << ", ";
750 *os << "k_" << j1 << ", ";
751 *os << "l_" << j1;
752 *os << endl;
753
754 *os << "BEGIN\n";
755
756 const vector<HKL_Q>& cal_hkl_tray = latfit.putCalMillerIndices();
757 Vec_DP cal_pos_tray;
758 latfit.putCalculatedPeakPosInRange(cdata, cal_pos_tray);
759
760 const Int4 peak_num = cal_hkl_tray.size();
761
762 for (Int4 i=0; i<peak_num; i++)
763 {
764 os->width(15);
765 *os << 1.0 / sqrt( cal_hkl_tray[i].Q() );
766
767 os->width(15);
768 if( cal_pos_tray[i] < 0.0 )
769 {
770 *os << "NAN";
771 }
772 else
773 {
774 *os << cal_pos_tray[i];
775 }
776 os->width(15);
777 *os << 0.0;
778
779 const VecDat3<Int4>& hkl = cal_hkl_tray[i].HKL();
780
781 os->width(5);
782 *os << hkl[0];
783 os->width(5);
784 *os << hkl[1];
785 os->width(5);
786 *os << hkl[2];
787
788 *os << endl;
789 }
790 *os << "END\n\n";
791 }
792
793 VecDat3<Double> length_axis, angle_axis;
794 const string str_num_ref = num2str( cdata.putNumberOfReflectionsForFigureOfMerit() );
795
796
797 *os << "X Display " << pdata.putYIntColumnTitle() << " vs " << pdata.putXColumnTitle() << endl;
798 *os << "X ModifyGraph mirror(left)=2\n";
799 *os << "X ModifyGraph mirror(bottom)=2\n";
800 *os << "X ModifyGraph rgb(" << pdata.putYIntColumnTitle() << ")=(0,15872,65280)\n";
801
802 *os << "X AppendToGraph height vs peakpos\n";
803 *os << "X ModifyGraph mode(height)=3,marker(height)=17\n";
804 *os << "X ModifyGraph rgb(height)=(0,65280,65280)\n";
805
806 const Double width = pdata.putAveragePeakHeightOfFirst20() * 0.3;
807 Double offset = offset_first;
808 for (Int4 j=0, j1=1; j<isize; j++, j1++)
809 {
810 *os << "X AppendToGraph yphase_" << j1 << " vs xphase_" << j1 << endl;
811 *os << "X ModifyGraph offset(yphase_" << j1 << ")={0," << offset << "},mode(yphase_" << j1 << ")=3,marker(yphase_" << j1;
812 *os << ")=10,msize(yphase_" << j1 << ")=3,mrkThick(yphase_" << j1 << ")=0.6,rgb(yphase_" << j1 << ")=(3,52428,1)" << endl;
813 offset -= width;
814 }
815
816 *os << "X Legend/C/N=text0/J/A=MC \"";
817 *os << "\\s(yphase_" << 1 << ") "
818 + put_cs_name(latfit_tray[0].putLatticeFigureOfMerit().enumCrystalSystem(), cdata.putBaseCenteredAxis()) + " "
819 + latfit_tray[0].putLatticeFigureOfMerit().printOptimizedLatticeConstants(cdata.putBaseCenteredAxis(), cdata.putRhombohedralAxis(), 3);
820 for (Int4 j=1, j1=2; j<isize; j++, j1++)
821 {
822 *os << "\\r\\s(yphase_" << j1 << ") "
823 + put_cs_name(latfit_tray[j].putLatticeFigureOfMerit().enumCrystalSystem(), cdata.putBaseCenteredAxis()) + " "
824 + latfit_tray[j].putLatticeFigureOfMerit().printOptimizedLatticeConstants(cdata.putBaseCenteredAxis(), cdata.putRhombohedralAxis(), 3);
825 }
826 *os << "\"\nX Legend/C/N=text0/J/A=RT/X=0.00/Y=0.00";
827
828 ofs.close();
829 }
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