Develop and Download Open Source Software

Powder auto-indexing software Conograph

Browse Subversion Repository

/[conograph]/Conograph/trunk/src/lattice_symmetry/ReducedLatticeToCheckBravais.cc

Diff of /Conograph/trunk/src/lattice_symmetry/ReducedLatticeToCheckBravais.cc

Parent Directory Parent Directory | Revision Log Revision Log | View Patch Patch

revision 17 by rtomiyasu, Tue Apr 30 05:04:41 2013 UTC revision 25 by rtomiyasu, Mon Jul 7 02:35:51 2014 UTC
# Line 1  Line 1 
1  /*  /*
2   * The MIT License   * The MIT License
3    
4     Conograph (powder auto-indexing program)     BLDConograph (Bravais lattice determination module in Conograph)
5    
6  Copyright (c) <2012> <Ryoko Oishi-Tomiyasu, KEK>  Copyright (c) <2012> <Ryoko Oishi-Tomiyasu, KEK>
7    
# Line 24  OUT OF OR IN CONNECTION WITH THE SOFTWAR Line 24  OUT OF OR IN CONNECTION WITH THE SOFTWAR
24  THE SOFTWARE.  THE SOFTWARE.
25   *   *
26   */   */
27  #ifdef _OPENMP  #include <limits>
28   # include <omp.h>  #include "check_equiv.hh"
 #endif  
   
 #include "lattice_symmetry.hh"  
29  #include "ReducedLatticeToCheckBravais.hh"  #include "ReducedLatticeToCheckBravais.hh"
30  #include "../utility_lattice_reduction/put_Minkowski_reduced_lattice.hh"  #include "../utility_lattice_reduction/put_Buerger_reduced_lattice.hh"
31  #include "../utility_lattice_reduction/super_basis3.hh"  #include "../utility_lattice_reduction/put_Selling_reduced_lattice.hh"
 #include "../utility_func/lattice_constant.hh"  
32  #include "../utility_func/zmath.hh"  #include "../utility_func/zmath.hh"
33  #include "../utility_data_structure/FracMat.hh"  #include "../utility_data_structure/FracMat.hh"
 #include "../utility_data_structure/Node3.hh"  
 #include "../utility_data_structure/FracMat.hh"  
   
   
34    
35    
36  static void put_transform_matrix_from_sell_to_neighbor_base(vector< NRMat<Int4> >& arg,  static void put_transform_matrix_from_sell_to_neighbor_base(vector< NRMat<Int4> >& arg,
# Line 274  static void put_transform_matrix_from_se Line 266  static void put_transform_matrix_from_se
266  }  }
267    
268    
 //static void put_transform_matrix_face_body(vector< NRMat<Int4> >& arg)  
 //{  
 //      static const Int4 ISIZE = 1;  
 //      static const Int4 mat_tray[ISIZE][3][3]  
 //      = {  
 //              { { 1, 0, 0},   //     i : 1  0  0  
 //                { 0, 1, 0},   // A = j : 0  1  0  
 //                { 0, 0, 1} }  //         k : 0  0  1  
 //      };  
 //  
 //      arg.clear();  
 //      arg.resize(ISIZE, NRMat<Int4>(4,3));  
 //      for(Int4 i=0; i<ISIZE; i++)  
 //      {  
 //              NRMat<Int4>& arg_ref = arg[i];  
 //              const Int4 (*mat)[3] = mat_tray[i];  
 //              for(Int4 i2=0; i2<3; i2++)  
 //              {  
 //                      for(Int4 j2=0; j2<3; j2++)  
 //                      {  
 //                              arg_ref[i2][j2] = mat[i2][j2];  
 //                      }  
 //              }  
 //              for(Int4 j2=0; j2<3; j2++)  
 //              {  
 //                      arg_ref[3][j2] = -(mat[0][j2]+mat[1][j2]+mat[2][j2]);  
 //              }  
 //      }  
 //}  
   
   
269  static void put_transform_matrix_from_sell_to_neighbor_rhom(vector< NRMat<Int4> >& arg,  static void put_transform_matrix_from_sell_to_neighbor_rhom(vector< NRMat<Int4> >& arg,
270                  const bool& does_prudent_search)                  const bool& does_prudent_search)
271  {  {
# Line 533  static vector< vector< pair< NRMat<Int4> Line 494  static vector< vector< pair< NRMat<Int4>
494          static const NRMat<Int4> tmat_prim_to_Ccell1 = transpose( BravaisType::putTransformMatrixFromPrimitiveToBase(BaseC_Axis) );          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);          vector< vector< pair< NRMat<Int4>, FracMat > > > S_min_to_sell(6);
497          vector< pair< NRMat<Int4>, FracMat > >& S_minA_to_sell_qck = S_min_to_sell[(ArrayIndex)BaseA_Axis*2];          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[(ArrayIndex)BaseA_Axis*2+1];          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[(ArrayIndex)BaseB_Axis*2];          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[(ArrayIndex)BaseB_Axis*2+1];          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[(ArrayIndex)BaseC_Axis*2];          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[(ArrayIndex)BaseC_Axis*2+1];          vector< pair< NRMat<Int4>, FracMat > >& S_minC_to_sell_prd = S_min_to_sell[(size_t)BaseC_Axis*2+1];
503    
504          vector< NRMat<Int4> > mat_tray;          vector< NRMat<Int4> > mat_tray;
505          NRMat<Int4> mat(3,3);          NRMat<Int4> mat(3,3);
# Line 580  static vector< pair< NRMat<Int4>, FracMa Line 541  static vector< pair< NRMat<Int4>, FracMa
541          NRMat<Int4> mat = mprod(put_matrix_XYZ(), tmat_prim_to_face);          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 ) ) );          S_min_to_sell.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
543    
544          mat = mprod(put_matrix_XZY(), tmat_prim_to_face);          mat = mprod(put_matrix_ZXY(), tmat_prim_to_face);
545          S_min_to_sell.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );          S_min_to_sell.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
546    
547          mat = mprod(put_matrix_YZX(), tmat_prim_to_face);          mat = mprod(put_matrix_YZX(), tmat_prim_to_face);
# Line 600  static vector< pair< NRMat<Int4>, FracMa Line 561  static vector< pair< NRMat<Int4>, FracMa
561          NRMat<Int4> mat = mprod(put_matrix_XYZ(), tmat_prim_to_body);          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 ) ) );          InvS_min_to_sell.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
563    
564          mat = mprod(put_matrix_XZY(), tmat_prim_to_body);          mat = mprod(put_matrix_ZXY(), tmat_prim_to_body);
565          InvS_min_to_sell.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );          InvS_min_to_sell.push_back( pair< NRMat<Int4>, FracMat >( mat, FInverse3( mat ) ) );
566    
567          mat = mprod(put_matrix_YZX(), tmat_prim_to_body);          mat = mprod(put_matrix_YZX(), tmat_prim_to_body);
# Line 616  static vector< vector< pair< NRMat<Int4> Line 577  static vector< vector< pair< NRMat<Int4>
577          static const NRMat<Int4> tmat_prim_to_rhomhex = transpose( BravaisType::putTransformMatrixFromPrimitiveToRhomHex() );          static const NRMat<Int4> tmat_prim_to_rhomhex = transpose( BravaisType::putTransformMatrixFromPrimitiveToRhomHex() );
578    
579          vector< vector< pair< NRMat<Int4>, FracMat > > > S_min_to_sell(4);          vector< vector< pair< NRMat<Int4>, FracMat > > > S_min_to_sell(4);
580          vector< pair< NRMat<Int4>, FracMat > >& S_min_rho_to_sell_qck = S_min_to_sell[(ArrayIndex)Rho_Axis*2];          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[(ArrayIndex)Rho_Axis*2+1];          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[(ArrayIndex)Hex_Axis*2];          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[(ArrayIndex)Hex_Axis*2+1];          vector< pair< NRMat<Int4>, FracMat > >& S_min_hex_to_sell_prd = S_min_to_sell[(size_t)Hex_Axis*2+1];
584    
585          vector< NRMat<Int4> > mat_tray;          vector< NRMat<Int4> > mat_tray;
586          NRMat<Int4> mat(3,3);          NRMat<Int4> mat(3,3);
# Line 652  const vector< pair< NRMat<Int4>, FracMat Line 613  const vector< pair< NRMat<Int4>, FracMat
613  const vector< vector< pair< NRMat<Int4>, FracMat > > > ReducedLatticeToCheckBravais::m_trans_mat_red_rhom = put_Transform_Matrix_rhom();  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();  const vector< vector< pair< NRMat<Int4>, FracMat > > > ReducedLatticeToCheckBravais::m_trans_mat_red_base = put_Transform_Matrix_base();
615    
616    
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  ReducedLatticeToCheckBravais::ReducedLatticeToCheckBravais(  ReducedLatticeToCheckBravais::ReducedLatticeToCheckBravais(
645                  const eABCaxis& axis1,                  const eABCaxis& axis1,
646                  const eRHaxis& axis2,                  const eRHaxis& axis2,
647                  const bool& does_prudent_sym_search,                  const bool& does_prudent_sym_search,
648                  const Double& resol2, const SymMat43_VCData & S_red)                  const Double& resol, const SymMat<Double>& S_super)
649   : m_monoclinic_b_type(put_monoclinic_b_type(axis1)),   : m_monoclinic_b_type(put_monoclinic_b_type(axis1)),
650     m_rhombohedral_type(put_rhombohedral_type(axis2)),     m_rhombohedral_type(put_rhombohedral_type(axis2)),
651     m_S_red( S_red ),     m_S_super_obtuse( S_super )
    m_S_super_obtuse( transform_sym_matrix(m_S_red.second, m_S_red.first) )  
652  {  {
653          put_S_Minkowski_reduced_IF(resol2, m_S_super_obtuse, m_S_red_body, false);          put_S_Buerger_reduced_IF(resol, m_S_super_obtuse, m_S_red_body, false);
654          put_S_Minkowski_reduced_base(m_monoclinic_b_type, does_prudent_sym_search, resol2, m_S_super_obtuse, m_S_red_base);          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_Minkowski_reduced_rhom(m_rhombohedral_type, does_prudent_sym_search, resol2, m_S_super_obtuse, m_S_red_rhom);          put_S_Buerger_reduced_rhom(m_rhombohedral_type, does_prudent_sym_search, resol, m_S_super_obtuse, m_S_red_rhom);
656    
657          const SymMat<VCData> S_super_obtuse3( put_sym_matrix_size4to3(m_S_super_obtuse) );          const SymMat<Double> S_super_obtuse3( put_sym_matrix_sizeNplus1toN(m_S_super_obtuse) );
658          const SymMat<Double> inv_S( Inverse3( chToDouble( S_super_obtuse3 ) ) );          const SymMat<Double> inv_S( Inverse3( S_super_obtuse3 ) );
659    
660          // Calculate the inverse of m_S_red.          // Calculate the inverse of m_S_red.
661          SymMat<Double> inv_S_super_obtuse(4);          SymMat<Double> inv_S_super_obtuse(4);
662          NRMat<Int4> tmat_inv_S_super_obtuse(4,3);          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.          // inv_S_super_obtuse = transpose( tmat_inv_S_super_obtuse)  * inverse(S_super_obtuse3) * tmat_inv_S_super_obtuse.
665          put_super_Gram_matrix_obtuse_angle<Double, SymMat<Double> >(inv_S, inv_S_super_obtuse, tmat_inv_S_super_obtuse);          put_Selling_reduced_dim_less_than_4(inv_S, inv_S_super_obtuse, tmat_inv_S_super_obtuse);
666          moveSmallerDiagonalLeftUpper<Double, SymMat<Double> >(inv_S_super_obtuse, tmat_inv_S_super_obtuse);          moveSmallerDiagonalLeftUpper(inv_S_super_obtuse, tmat_inv_S_super_obtuse);
667          tmat_inv_S_super_obtuse = put_transform_matrix_row4to3(tmat_inv_S_super_obtuse);          tmat_inv_S_super_obtuse = put_transform_matrix_row4to3(tmat_inv_S_super_obtuse);
668          transpose_square_matrix(tmat_inv_S_super_obtuse);          transpose_square_matrix(tmat_inv_S_super_obtuse);
669    
670          const SymMat<VCData> S_inv_super_obtuse          const SymMat<Double> S_inv_super_obtuse
671                          = put_sym_matrix_size3to4( transform_sym_matrix( Inverse3(tmat_inv_S_super_obtuse), S_super_obtuse3 ) );                          = put_sym_matrix_sizeNtoNplus1( transform_sym_matrix( Inverse3(tmat_inv_S_super_obtuse), S_super_obtuse3 ) );
672    
673          put_S_Minkowski_reduced_IF(resol2, S_inv_super_obtuse, m_S_red_face, true);          put_S_Buerger_reduced_IF(resol, S_inv_super_obtuse, m_S_red_face, true);
674    
675          for(map< SymMat<VCData>, NRMat<Int4> >::iterator it=m_S_red_face.begin(); it!=m_S_red_face.end(); it++)          for(map< SymMat<Double>, NRMat<Int4> >::iterator it=m_S_red_face.begin(); it!=m_S_red_face.end(); it++)
676          {          {
677                  it->second = put_transform_matrix_row3to4( mprod(tmat_inv_S_super_obtuse, put_transform_matrix_row4to3(it->second) ) );                  it->second = put_transform_matrix_row3to4( mprod(tmat_inv_S_super_obtuse, put_transform_matrix_row4to3(it->second) ) );
678          }          }
# Line 698  ReducedLatticeToCheckBravais::~ReducedLa Line 686  ReducedLatticeToCheckBravais::~ReducedLa
686    
687  // On input, inv_flag = false indicates that S_super_obtuse_equiv is Selling-reduced,  // 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.  // and inv_flag = true indicates that Inverse(S_super_obtuse_equiv) is Selling-reduced.
689  // In the former case, on output, S_red_body are symmetric matrices having a body-centered and Minkowski-reduced inverse.  // 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 Minkowski-reduced inverse.  // 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_Minkowski_reduced_IF(  void ReducedLatticeToCheckBravais::put_S_Buerger_reduced_IF(
692                  const Double& cv2, const SymMat<VCData>& S_super_obtuse,                  const Double& resol, const SymMat<Double>& S_super_obtuse,
693                  map< SymMat<VCData>, NRMat<Int4> >& S_red_IF,                  map< SymMat<Double>, NRMat<Int4> >& S_red_IF,
694                  const bool& inv_flag)                  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);          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();          S_red_IF.clear();
698    
699          NRMat<Int4> tmat;          NRMat<Int4> tmat;
700          SymMat<VCData> S2_red0(3), S2_red(3);          SymMat<Double> S2_red0(3), S2_red(3);
701    
702          for(vector< pair< NRMat<Int4>, FracMat > >::const_iterator it=tmat_red_IF.begin(); it!=tmat_red_IF.end(); it++)          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;                  const FracMat& inv_mat = it->second;
705                  S2_red0 = transform_sym_matrix(inv_mat.mat, put_sym_matrix_size4to3(S_super_obtuse) ) / (inv_mat.denom*inv_mat.denom);                  S2_red0 = transform_sym_matrix(inv_mat.mat, put_sym_matrix_sizeNplus1toN(S_super_obtuse) ) / (inv_mat.denom*inv_mat.denom);
706                  S2_red = S2_red0;                  S2_red = S2_red0;
707    
708                  cal_average_crystal_system(D2h, S2_red);                  cal_average_crystal_system(D2h, S2_red);
709                  if( !check_equiv_m(S2_red0, S2_red, cv2) ) continue;                  if( !check_equiv_m(S2_red0, S2_red, resol) ) continue;
710    
711                  tmat = identity_matrix<Int4>(3);                  tmat = identity_matrix<Int4>(3);
712                  moveLargerDiagonalLeftUpper< VCData, SymMat<VCData> >(S2_red, tmat);                  moveLargerDiagonalLeftUpper(S2_red, tmat);
713                  tmat = mprod( put_transform_matrix_row3to4(it->first), transpose(tmat) );       // inverse(tmat) = transpose(tmat).                  tmat = mprod( put_transform_matrix_row3to4(it->first), transpose(tmat) );       // inverse(tmat) = transpose(tmat).
714    
715                  S_red_IF.insert( SymMat43_VCData(S2_red, tmat) );                  S_red_IF.insert( SymMat43_Double(S2_red, tmat) );
716          }          }
717  }  }
718    
719  void ReducedLatticeToCheckBravais::put_S_Minkowski_reduced_rhom(  void ReducedLatticeToCheckBravais::put_S_Buerger_reduced_rhom(
720                  const BravaisType& rhombohedral_type,                  const BravaisType& rhombohedral_type,
721                  const bool& does_prudent_sym_search,                  const bool& does_prudent_sym_search,
722                  const Double& cv2, const SymMat<VCData>& S_super_obtuse,                  const Double& resol, const SymMat<Double>& S_super_obtuse,
723                  map< SymMat<VCData>, NRMat<Int4> >& S_red_rhomhex)                  map< SymMat<Double>, NRMat<Int4> >& S_red_rhomhex)
724  {  {
725          const vector< pair< NRMat<Int4>, FracMat > >& tmat_red_rhom = m_trans_mat_red_rhom[(ArrayIndex)rhombohedral_type.enumRHaxis()*2+(does_prudent_sym_search?1:0)];          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          S_red_rhomhex.clear();          S_red_rhomhex.clear();
727    
728          NRMat<Int4> tmat;          NRMat<Int4> tmat;
729          SymMat<VCData> S2_red0(3), S2_red(3);          SymMat<Double> S2_red0(3), S2_red(3);
730    
731          for(vector< pair< NRMat<Int4>, FracMat > >::const_iterator it=tmat_red_rhom.begin(); it!=tmat_red_rhom.end(); it++)          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;                  const FracMat& inv_mat = it->second;
734                  S2_red0 = transform_sym_matrix(inv_mat.mat, put_sym_matrix_size4to3(S_super_obtuse) ) / (inv_mat.denom*inv_mat.denom);                  S2_red0 = transform_sym_matrix(inv_mat.mat, put_sym_matrix_sizeNplus1toN(S_super_obtuse) ) / (inv_mat.denom*inv_mat.denom);
735                  S2_red = S2_red0;                  S2_red = S2_red0;
736    
737                  cal_average_crystal_system(rhombohedral_type.enumLaueGroup(), S2_red);                  cal_average_crystal_system(rhombohedral_type.enumLaueGroup(), S2_red);
738                  if( !check_equiv_m(S2_red0, S2_red, cv2) ) continue;                  if( !check_equiv_m(S2_red0, S2_red, resol) ) continue;
739    
740                  tmat = put_transform_matrix_row3to4(it->first);                  tmat = put_transform_matrix_row3to4(it->first);
741    
742                  S_red_rhomhex.insert( SymMat43_VCData(S2_red, tmat) );                  S_red_rhomhex.insert( SymMat43_Double(S2_red, tmat) );
743          }          }
744  }  }
745    
746    
747  // On input, S_red is Minkowski-reduced and S_super_obtuse_equiv is Selling-reduced.  // 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 Minkowski-reduced inverse.  // On output, S_red_base are symmetric matrices having a base-centered and Buerger-reduced inverse.
749  void ReducedLatticeToCheckBravais::put_S_Minkowski_reduced_base(  void ReducedLatticeToCheckBravais::put_S_Buerger_reduced_base(
750                  const BravaisType& monoclinic_b_type,                  const BravaisType& monoclinic_b_type,
751                  const bool& does_prudent_sym_search,                  const bool& does_prudent_sym_search,
752                  const Double& cv2, const SymMat<VCData>& S_super_obtuse,                  const Double& resol, const SymMat<Double>& S_super_obtuse,
753                  map< SymMat<VCData>, NRMat<Int4> >& S_red_base)                  map< SymMat<Double>, NRMat<Int4> >& S_red_base)
754  {  {
755          const ArrayIndex ibase_axis = monoclinic_b_type.enumBASEaxis();          const eBASEaxis ibase_axis = monoclinic_b_type.enumBASEaxis();
756          const vector< pair< NRMat<Int4>, FracMat > >& tmat_red_base = m_trans_mat_red_base[(ArrayIndex)ibase_axis*2+(does_prudent_sym_search?1:0)];          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    
758          S_red_base.clear();          S_red_base.clear();
759    
760          NRMat<Int4> tmat;          NRMat<Int4> tmat;
761          SymMat<VCData> S2_red0(3), S2_red(3);          SymMat<Double> S2_red0(3), S2_red(3);
762    
763          for(vector< pair< NRMat<Int4>, FracMat > >::const_iterator it=tmat_red_base.begin(); it!=tmat_red_base.end(); it++)          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;                  const FracMat& inv_mat = it->second;
766                  S2_red0 = transform_sym_matrix(inv_mat.mat, put_sym_matrix_size4to3(S_super_obtuse) ) / (inv_mat.denom*inv_mat.denom);                  S2_red0 = transform_sym_matrix(inv_mat.mat, put_sym_matrix_sizeNplus1toN(S_super_obtuse) ) / (inv_mat.denom*inv_mat.denom);
767                  S2_red = S2_red0;                  S2_red = S2_red0;
768    
769                  cal_average_crystal_system(monoclinic_b_type.enumLaueGroup(), S2_red);                  cal_average_crystal_system(monoclinic_b_type.enumLaueGroup(), S2_red);
770    
771                  if( !check_equiv_m(S2_red0, S2_red, cv2) ) continue;                  if( !check_equiv_m(S2_red0, S2_red, resol) ) continue;
772    
773                  tmat = put_transform_matrix_row3to4(it->first);                  tmat = put_transform_matrix_row3to4(it->first);
774                  putMinkowskiReducedMonoclinicB(monoclinic_b_type, S2_red, tmat);                  putBuergerReducedMonoclinicB(monoclinic_b_type, S2_red, tmat);
775    
776                  S_red_base.insert( SymMat43_VCData(S2_red, tmat) );                  S_red_base.insert( SymMat43_Double(S2_red, tmat) );
777          }          }
778  }  }
779    
780    
781  const map< SymMat<VCData>, NRMat<Int4> >& ReducedLatticeToCheckBravais::checkBravaisLatticeType(const BravaisType& brat) const  const map< SymMat<Double>, NRMat<Int4> >& ReducedLatticeToCheckBravais::checkCentringType(const BravaisType& brat) const
782  {  {
783          if( brat == m_monoclinic_b_type )          if( brat == m_monoclinic_b_type )
784          {          {
785                  return m_S_red_base;                  return m_S_red_base;
786          }          }
787          else if( brat.enumBravaisLattice() == Face )          else if( brat.enumCentringType() == Face )
788          {          {
789                  return m_S_red_face;                  return m_S_red_face;
790          }          }
791          else if( brat.enumBravaisLattice() == Inner )          else if( brat.enumCentringType() == Inner )
792          {          {
793                  return m_S_red_body;                  return m_S_red_body;
794          }          }
Legend:
Removed from v.17  
changed lines
  Added in v.25
Back to OSDN">Back to OSDN
 ViewVC Help
Powered by ViewVC 1.1.26  
About OSDN
Find Software
Develop Software
Help