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revision 32 by rtomiyasu, Mon Jul 7 02:35:51 2014 UTC revision 33 by rtomiyasu, Wed Sep 7 04:38:51 2016 UTC
# Line 36  THE SOFTWARE. Line 36  THE SOFTWARE.
36  #include "gather_q_of_Ndim_lattice.hh"  #include "gather_q_of_Ndim_lattice.hh"
37  #include "ReducedLatticeToCheckBravais.hh"  #include "ReducedLatticeToCheckBravais.hh"
38  #include "LatticeFigureOfMerit.hh"  #include "LatticeFigureOfMerit.hh"
39    #include "../qc/gather_qcal2.hh"
40    
41  const Double LatticeFigureOfMerit::m_cv2 = 9.0;  const Double LatticeFigureOfMerit::m_cv2 = 9.0;
42    
# Line 270  static bool cmp_func(const HKL_Q& lhs, c Line 271  static bool cmp_func(const HKL_Q& lhs, c
271    
272    
273  void LatticeFigureOfMerit::putMillerIndicesInRange(const Double& qend,  void LatticeFigureOfMerit::putMillerIndicesInRange(const Double& qend,
274          vector<HKL_Q>& cal_hkl_tray) const                  const Int4& irc_type,
275                    vector<HKL_Q>& cal_hkl_tray) const
276  {  {
277          cal_hkl_tray.clear();          cal_hkl_tray.clear();
278    
279          vector<HKL_Q> cal_hkl_tray2;          vector<HKL_Q> cal_hkl_tray2;
280          gatherQcal(this->putSellingReducedForm(), qend, cal_hkl_tray2);          gatherQcal(this->putSellingReducedForm(), qend, m_S_optimized.second, this->putBravaisType(), irc_type, cal_hkl_tray2);
281    
282          set< VecDat3<Int4> > found_hkl_tray;          set< VecDat3<Int4> > found_hkl_tray;
283          vector<MillerIndex3> equiv_hkl_tray;          vector<MillerIndex3> equiv_hkl_tray;
         VecDat3<Int4> hkl;  
284                    
285          PGNormalSeriesTray normal_tray(m_brat.enumLaueGroup());          PGNormalSeriesTray normal_tray(m_brat.enumLaueGroup());
286          LaueGroup lg(m_brat.enumLaueGroup());          LaueGroup lg(m_brat.enumLaueGroup());
287            VecDat3<Int4> hkl;
288                    
289          for(vector<HKL_Q>::const_iterator it=upper_bound(cal_hkl_tray2.begin(), cal_hkl_tray2.end(), HKL_Q(NRVec<Int4>(), 0.0));          for(vector<HKL_Q>::const_iterator it=upper_bound(cal_hkl_tray2.begin(), cal_hkl_tray2.end(), HKL_Q(NRVec<Int4>(), 0.0));
290                          it<cal_hkl_tray2.end(); it++)                          it<cal_hkl_tray2.end(); it++)
291          {          {
292                  hkl = product_hkl(it->HKL(), m_S_optimized.second);                  hkl = it->HKL();
293                  if( found_hkl_tray.find(hkl) != found_hkl_tray.end() )                  if( found_hkl_tray.find(hkl) != found_hkl_tray.end() )
294                  {                  {
295                          continue;                          continue;
# Line 341  void LatticeFigureOfMerit::setFigureOfMe Line 343  void LatticeFigureOfMerit::setFigureOfMe
343          const SymMat<Double> S_sup( this->putSellingReducedForm() );          const SymMat<Double> S_sup( this->putSellingReducedForm() );
344    
345          vector<HKL_Q> cal_hkl_tray;          vector<HKL_Q> cal_hkl_tray;
346          gatherQcal(S_sup, MaxQ, cal_hkl_tray);          gatherQcal(S_sup, MaxQ, m_S_optimized.second, cal_hkl_tray);
347          if( cal_hkl_tray.empty() ) return;          if( cal_hkl_tray.empty() ) return;
348    
349          vector< vector<HKL_Q>::const_iterator > closest_hkl_q_tray;          vector< vector<HKL_Q>::const_iterator > closest_hkl_q_tray;
# Line 356  void LatticeFigureOfMerit::setFigureOfMe Line 358  void LatticeFigureOfMerit::setFigureOfMe
358          Int4 num_q_observed = 0;          Int4 num_q_observed = 0;
359          for(Int4 k=0; k<num_Q; k++)          for(Int4 k=0; k<num_Q; k++)
360          {          {
361                  closest_hkl_tray[k] = product_hkl( closest_hkl_q_tray[k]->HKL(), m_S_optimized.second);                  closest_hkl_tray[k] = closest_hkl_q_tray[k]->HKL();
362                  diff = qdata[k].q - closest_hkl_q_tray[k]->Q();                  diff = qdata[k].q - closest_hkl_q_tray[k]->Q();
363                  actually_disc += fabs( diff );                  actually_disc += fabs( diff );
364                  if( diff * diff <= m_cv2 * qdata[k].q_var )                  if( diff * diff <= m_cv2 * qdata[k].q_var )
# Line 374  void LatticeFigureOfMerit::setFigureOfMe Line 376  void LatticeFigureOfMerit::setFigureOfMe
376    
377          const LaueGroup lg(m_brat.enumLaueGroup());          const LaueGroup lg(m_brat.enumLaueGroup());
378    
379          Double inv_mult = 2.0 / lg->LaueMultiplicity( product_hkl(it_begin->HKL(), m_S_optimized.second) );          Double inv_mult = 2.0 / lg->LaueMultiplicity( it_begin->HKL() );
380          Double num_total_hkl = inv_mult;          Double num_total_hkl = inv_mult;
381          Double rev_actually_disc = fabs( it_begin->Q() - closest_q_tray[0]->q ) * inv_mult;          Double rev_actually_disc = fabs( it_begin->Q() - closest_q_tray[0]->q ) * inv_mult;
382    
# Line 382  void LatticeFigureOfMerit::setFigureOfMe Line 384  void LatticeFigureOfMerit::setFigureOfMe
384          Int4 index = 1;          Int4 index = 1;
385          for(vector<HKL_Q>::const_iterator it=it_begin+1; it<it_end; it++, index++)          for(vector<HKL_Q>::const_iterator it=it_begin+1; it<it_end; it++, index++)
386          {          {
387                  inv_mult = 2.0 / lg->LaueMultiplicity( product_hkl(it->HKL(), m_S_optimized.second) );                  inv_mult = 2.0 / lg->LaueMultiplicity( it->HKL() );
388                  num_total_hkl += inv_mult;                  num_total_hkl += inv_mult;
389                  rev_actually_disc += fabs( it->Q() - closest_q_tray[index]->q ) * inv_mult;                  rev_actually_disc += fabs( it->Q() - closest_q_tray[index]->q ) * inv_mult;
390    
# Line 401  void LatticeFigureOfMerit::setFigureOfMe Line 403  void LatticeFigureOfMerit::setFigureOfMe
403    
404    
405    
406  void LatticeFigureOfMerit::setDeWolffFigureOfMerit(const Int4& num_ref_figure_of_merit,  void LatticeFigureOfMerit::setDeWolffFigureOfMerit(
407                    const Int4& num_ref_figure_of_merit,
408                    const Int4& irc_type,
409                  const vector<QData>& qdata)                  const vector<QData>& qdata)
410  {  {
411          assert( num_ref_figure_of_merit <= (Int4)qdata.size() );          assert( num_ref_figure_of_merit <= (Int4)qdata.size() );
# Line 417  void LatticeFigureOfMerit::setDeWolffFig Line 421  void LatticeFigureOfMerit::setDeWolffFig
421          const SymMat<Double> S_sup( this->putSellingReducedForm() );          const SymMat<Double> S_sup( this->putSellingReducedForm() );
422    
423          vector<HKL_Q> cal_hkl_tray;          vector<HKL_Q> cal_hkl_tray;
424          gatherQcal(S_sup, MaxQ, cal_hkl_tray);          gatherQcal(S_sup, MaxQ, m_S_optimized.second, this->putBravaisType(), irc_type, cal_hkl_tray);
425          if( cal_hkl_tray.empty() ) return;          if( cal_hkl_tray.empty() ) return;
426    
427          vector< vector<HKL_Q>::const_iterator > closest_hkl_q_tray;          vector< vector<HKL_Q>::const_iterator > closest_hkl_q_tray;
# Line 438  void LatticeFigureOfMerit::setDeWolffFig Line 442  void LatticeFigureOfMerit::setDeWolffFig
442          Double num_total_hkl = 0.0;          Double num_total_hkl = 0.0;
443          for(vector<HKL_Q>::const_iterator it=it_begin; it<it_end; it++)          for(vector<HKL_Q>::const_iterator it=it_begin; it<it_end; it++)
444          {          {
445                  num_total_hkl += 2.0 / lg->LaueMultiplicity( product_hkl(it->HKL(), m_S_optimized.second) );                  num_total_hkl += 2.0 / lg->LaueMultiplicity( it->HKL() );
446          }          }
447    
448          // Calculate the symmetric figures of merit by Wolff.          // Calculate the symmetric figures of merit by Wolff.
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