httk.iface.platon_if module

This module is a mess and in need of heavy cleanup.

httk.iface.platon_if.get_stidy_spacegroup(parse)[source]
httk.iface.platon_if.platon_lis_to_struct_broken(ioa)[source]

Example input format:

                                                       ============
====================================================== Crystal Data ================================================================
                                                       ============
                        Input Cell  (Lattice Type: P)   -   Temp =   0K             Reduced Cell     (Acta Cryst.(1976),A32,297-298)
---------------------------------------------------------------------------------   ------------------------------------------------
a =       3.47100  Angstrom                alpha =            90 Degree             a  =    3.471     alpha  =   90.00  V  =    79.6
b =       3.47100                           beta =            90                    b  =    3.471     beta   =   90.00              
c =       6.60300                          gamma =            90                    c  =    6.603     gamma  =   90.00              

...

------------------------------------------------------------------------------------------------------------------------------------
Flags Label         Fractional Coordinates (x,y,z)          Orthogonal Coordinates (XO,YO,ZO)   Site SSN*SSOF =    S.O.F   Move Type
------------------------------------------------------------------------------------------------------------------------------------
-     Ag(1)              1/4            1/4        0.61200      0.8677      0.8677      4.0410   4mm  8   1/8          1    -    Met
-     Zr(2)              1/4            1/4        0.13700      0.8677      0.8677      0.9046   4mm  8   1/8          1    -    Met
-     Ag(1)a            -1/4           -1/4       -0.61200     -0.8677     -0.8677     -4.0410   4mm  8   1/8          1   5.455 Met
-     Zr(2)a            -1/4           -1/4       -0.13700     -0.8677     -0.8677     -0.9046   4mm  8   1/8          1   5.455 Met
-     Ag(1)b            -1/4           -1/4        0.38800     -0.8678     -0.8678      2.5620   4mm  8   1/8          1   5.456 Met
-     Zr(2)b            -1/4           -1/4        0.86300     -0.8678     -0.8678      5.6984   4mm  8   1/8          1   5.456 Met
-     Ag(1)c            -1/4            3/4       -0.61200     -0.8677      2.6033     -4.0410   4mm  8   1/8          1   5.465 Met
-     Zr(2)c            -1/4            3/4       -0.13700     -0.8678      2.6033     -0.9046   4mm  8   1/8          1   5.465 Met
-     Ag(1)d            -1/4            3/4        0.38800     -0.8678      2.6033      2.5620   4mm  8   1/8          1   5.466 Met
-     Zr(2)d            -1/4            3/4        0.86300     -0.8678      2.6032      5.6984   4mm  8   1/8          1   5.466 Met
-     Ag(1)e             3/4           -1/4       -0.61200      2.6033     -0.8677     -4.0410   4mm  8   1/8          1   5.555 Met
-     Zr(2)e             3/4           -1/4       -0.13700      2.6033     -0.8677     -0.9046   4mm  8   1/8          1   5.555 Met
-     Ag(1)f             3/4           -1/4        0.38800      2.6033     -0.8678      2.5620   4mm  8   1/8          1   5.556 Met
-     Zr(2)f             3/4           -1/4        0.86300      2.6032     -0.8678      5.6984   4mm  8   1/8          1   5.556 Met
-     Ag(1)g             3/4            3/4       -0.61200      2.6033      2.6033     -4.0410   4mm  8   1/8          1   5.565 Met
-     Zr(2)g             3/4            3/4       -0.13700      2.6033      2.6033     -0.9046   4mm  8   1/8          1   5.565 Met
-     Ag(1)h             3/4            3/4        0.38800      2.6033      2.6033      2.5620   4mm  8   1/8          1   5.566 Met
-     Zr(2)h             3/4            3/4        0.86300      2.6032      2.6032      5.6984   4mm  8   1/8          1   5.566 Met
====================================================================================================================================
httk.iface.platon_if.platon_lis_to_struct_broken2(ioa)[source]

Example input:

                                                       ============
====================================================== Crystal Data ================================================================
                                                       ============
                        Input Cell  (Lattice Type: P)   -   Temp =   0K             Reduced Cell     (Acta Cryst.(1976),A32,297-298)
---------------------------------------------------------------------------------   ------------------------------------------------
a =       3.47100  Angstrom                alpha =            90 Degree             a  =    3.471     alpha  =   90.00  V  =    79.6
b =       3.47100                           beta =            90                    b  =    3.471     beta   =   90.00              
c =       6.60300                          gamma =            90                    c  =    6.603     gamma  =   90.00              

...

====================================================================================================================================
10.0 Angstrom Coordination Sphere Around Atom I = Ag(1)  [ARU = 1555.01]             1/4      1/4  0.61200    0.8677  0.8677  4.0410
------------------------------------------------------------------------------------------------------------------------------------
 Nr     d(I,J) To  Atom J  Symm_Oper. on Atom J    ARU(J)  Type     Phi     Mu         X        Y        Z        XO      YO      ZO
------------------------------------------------------------------------------------------------------------------------------------
 1      2.9615 --  Zr(4)  [                    =         ] Intra-135.00  34.03      -1/4     -1/4  0.86300   -0.8678 -0.8678  5.6984
 2      2.9615 --  Zr(4)n [1+x,1+y,z           =  1665.01] Intra  45.00  34.03       3/4      3/4  0.86300    2.6032  2.6032  5.6984
 3      2.9615 --  Zr(4)j [x,1+y,z             =  1565.01] Intra 135.00  34.03      -1/4      3/4  0.86300   -0.8678  2.6032  5.6984
 4      2.9615 --  Zr(4)l [1+x,y,z             =  1655.01] Intra -45.00  34.03       3/4     -1/4  0.86300    2.6032 -0.8678  5.6984
 5      3.1364 --  Zr(3)  [                    =         ] Intra   0.00 -90.00       1/4      1/4  0.13700    0.8677  0.8677  0.9046
httk.iface.platon_if.platon_sites_to_styin(ioa, sites, cell)[source]

Example input:

P 4 B M              
    5.5179    5.5179    3.9073   90.0000   90.0000   90.0000
Bi1       0.50000   0.00000   0.54500   0.50000
Ti1       0.00000   0.00000   0.00000
Na1       0.50000   0.00000   0.54500   0.50000
O1        0.00000   0.00000   0.51000
O2        0.72900   0.22900   0.01500
END
END
httk.iface.platon_if.platon_styin_to_sgstruct(ioa)[source]

Example input:

F -4 3 M id=[0] dblock_code=[44325-ICSD] formula= 5.5000 5.5000 5.5000 90.0000 90.0000 90.0000 N Sb1 0.25000 0.25000 0.25000 Al1 0.00000 0.00000 0.00000 END END
httk.iface.platon_if.platon_styout_to_sgstruct(ioa)[source]

Example input:

Results for  id=[0] dblock_code=[44325-I New: F-43m 
=====================================================

Pearson code : cF   8  Sb  4.0  Al  4.0
Cell parameters :   7.7782  7.7782  7.7782   90.000   90.000   90.000
Space group symbol : F -4 3 m   Number in IT : 216

Setting x,y,z             Origin ( 0.0000 0.0000 0.0000)  Gamma =  0.4330

       Al1       4(c)  1/4     1/4     1/4                             Al   1
      Sb1        4(a)  0       0       0                               Sb   1

Wyckoff sequence : c a                                                                                                         

Volume of Unit Cell :   470.5842


OTHER Standardization with Similar Gamma :

Setting -x,-y,-z          Origin ( 0.7500 0.7500 0.7500)  Gamma =  0.4330

      Sb1        4(c)  1/4     1/4     1/4                             Sb   1
       Al1       4(a)  0       0       0                               Al   1

Wyckoff sequence : c a                                                                                                         

Volume of Unit Cell :   470.5842
httk.iface.platon_if.platon_styout_to_structure(ioa, based_on_struct=None)[source]

Example input:

Results for  id=[0] dblock_code=[44325-I New: F-43m 
=====================================================

Pearson code : cF   8  Sb  4.0  Al  4.0
Cell parameters :   7.7782  7.7782  7.7782   90.000   90.000   90.000
Space group symbol : F -4 3 m   Number in IT : 216

Setting x,y,z             Origin ( 0.0000 0.0000 0.0000)  Gamma =  0.4330

       Al1       4(c)  1/4     1/4     1/4                             Al   1
      Sb1        4(a)  0       0       0                               Sb   1

Wyckoff sequence : c a                                                                                                         

Volume of Unit Cell :   470.5842


OTHER Standardization with Similar Gamma :

Setting -x,-y,-z          Origin ( 0.7500 0.7500 0.7500)  Gamma =  0.4330

      Sb1        4(c)  1/4     1/4     1/4                             Sb   1
       Al1       4(a)  0       0       0                               Al   1

Wyckoff sequence : c a                                                                                                         

Volume of Unit Cell :   470.5842
httk.iface.platon_if.sites_to_platon(ioa, sites, cell, precards, postcards)[source]

Writes a file on PLATONS input format.

httk.iface.platon_if.structure_to_platon(ioa, struct, precards, postcards)[source]

Writes a file on PLATONS input format.