| 46 |
#include "zerror_type/error_mes.hh" |
#include "zerror_type/error_mes.hh" |
| 47 |
#include "zlog/zlog.hh" |
#include "zlog/zlog.hh" |
| 48 |
#include "p_out_indexing.hh" |
#include "p_out_indexing.hh" |
| 49 |
|
#include "qc/p_out_space_group_dtm.hh" |
| 50 |
#include "chToqValue.hh" |
#include "chToqValue.hh" |
| 51 |
#include "utility_func/stopx.hh" |
#include "utility_func/stopx.hh" |
| 52 |
#include "utility_func/zstring.hh" |
#include "utility_func/zstring.hh" |
| 373 |
ostringstream oss; |
ostringstream oss; |
| 374 |
printSolutions(lattices_same_q, cData, &oss); |
printSolutions(lattices_same_q, cData, &oss); |
| 375 |
ZLOG_WARN( "The unit-cell have very similar computed lines as the following (the solution might not determined uniquely from peak positions):\n" + oss.str() ); |
ZLOG_WARN( "The unit-cell have very similar computed lines as the following (the solution might not determined uniquely from peak positions):\n" + oss.str() ); |
| 376 |
|
if( lattices_same_q.size() > 15 ) |
| 377 |
|
{ |
| 378 |
|
ZLOG_WARN( "The peak positions of only the first 15 unit-cells are displayed. Output the IGOR file to check all the unit cells." ); |
| 379 |
|
} |
| 380 |
} |
} |
| 381 |
|
|
| 382 |
string fname00, fname0; |
string fname00, fname0; |
| 391 |
printPeakPosition(cData, pData, selected_lattice_tray[n], lattices_same_q, output_igor_file_name); |
printPeakPosition(cData, pData, selected_lattice_tray[n], lattices_same_q, output_igor_file_name); |
| 392 |
|
|
| 393 |
ZLOG_INFO( "The program has output an IGOR text file : " + output_igor_file_name + "\n\n" ); |
ZLOG_INFO( "The program has output an IGOR text file : " + output_igor_file_name + "\n\n" ); |
| 394 |
|
|
| 395 |
|
if( false ) |
| 396 |
|
{ |
| 397 |
|
const Int4 num_types = putNumberOfTypesOfSystematicAbsences(selected_lattice_tray[n].putLatticeFigureOfMerit().putBravaisType()); |
| 398 |
|
const Double MIN_FOM = floor(selected_lattice_tray[n].putLatticeFigureOfMerit().putFiguresOfMerit().putFigureOfMeritWolff()*100.0)*0.01; |
| 399 |
|
|
| 400 |
|
vector<LatticeFigureOfMeritToDisplay> lattices_with_reflection_condition; |
| 401 |
|
for(Int4 i=0; i<num_types; i++) |
| 402 |
|
{ |
| 403 |
|
// Copy constructor. |
| 404 |
|
LatticeFigureOfMeritToDisplay lattice_wrc(selected_lattice_tray[n]); |
| 405 |
|
|
| 406 |
|
lattice_wrc.setTypeOfSystematicAbsences(i); |
| 407 |
|
lattice_wrc.setDeWolffFigureOfMerit(cData.putNumberOfReflectionsForFigureOfMerit()); |
| 408 |
|
if( lattice_wrc.putLatticeFigureOfMerit().putFiguresOfMerit().putFigureOfMeritWolff() < MIN_FOM ) continue; |
| 409 |
|
|
| 410 |
|
lattice_wrc.resetMillerIndicesInRange(cData.putNumberOfReflectionsForFigureOfMerit()); |
| 411 |
|
lattice_wrc.resetMillerIndicesToFit(); |
| 412 |
|
|
| 413 |
|
lattices_with_reflection_condition.push_back(lattice_wrc); |
| 414 |
|
} |
| 415 |
|
sort( lattices_with_reflection_condition.begin(), lattices_with_reflection_condition.end(), cmpDeWolff ); |
| 416 |
|
|
| 417 |
|
// print_lattice_array(cData, pData, lattices_with_reflection_condition, fname0 + ".out.xml"); |
| 418 |
|
|
| 419 |
|
const string output_igor_file_name = fname0 + "_lattice_ref_cond(" |
| 420 |
|
+ put_bravais_type_name(selected_lattice_tray[n].putLatticeFigureOfMerit().enumBravaisType(), cData.putBaseCenteredAxis()) + ";" |
| 421 |
|
+ selected_lattice_tray[n].putLatticeFigureOfMerit().printOptimizedLatticeConstants(cData.putBaseCenteredAxis(), cData.putRhombohedralAxis(), 3) + ";" |
| 422 |
|
+ num2str<Double>(selected_lattice_tray[n].putLatticeFigureOfMerit().putFiguresOfMerit().putFigureOfMeritWolff(), 3) + ").histogramIgor"; |
| 423 |
|
|
| 424 |
|
printPeakPosition(cData, pData, MIN_FOM, |
| 425 |
|
lattices_with_reflection_condition, output_igor_file_name); |
| 426 |
|
} |
| 427 |
} |
} |
| 428 |
} |
} |
| 429 |
|
|
| 430 |
ZLOG_INFO( "Input a lattice number in " + cf.putOutputFileName() + " :" ); |
ZLOG_INFO( "Input a lattice number in " + cf.putOutputFileName() + " :" ); |
| 431 |
|
|
| 432 |
} while( true ); |
} while( true ); |
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