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Revision 16 - (hide 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 rtomiyasu 3 /*
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 rtomiyasu 16 const Double& offset_first,
731 rtomiyasu 3 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 rtomiyasu 16 const Double width = pdata.putAveragePeakHeightOfFirst20() * 0.3;
807     Double offset = offset_first;
808 rtomiyasu 3 for (Int4 j=0, j1=1; j<isize; j++, j1++)
809     {
810     *os << "X AppendToGraph yphase_" << j1 << " vs xphase_" << j1 << endl;
811 rtomiyasu 16 *os << "X ModifyGraph offset(yphase_" << j1 << ")={0," << offset << "},mode(yphase_" << j1 << ")=3,marker(yphase_" << j1;
812 rtomiyasu 3 *os << ")=10,msize(yphase_" << j1 << ")=3,mrkThick(yphase_" << j1 << ")=0.6,rgb(yphase_" << j1 << ")=(3,52428,1)" << endl;
813 rtomiyasu 16 offset -= width;
814 rtomiyasu 3 }
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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