ó
ƒ™xTc           @   s3   d  d l  m Z d „  Z e d k r/ e ƒ  n  d S(   iÿÿÿÿ(   t   divisionc       	   C   s  d }  d d  l  } | j j d |  ƒ j ƒ  d } | j ƒ  j ƒ  Hx[ | j ƒ  D]M } d | j Gd | j GH| j	 | j ƒ } d G| j
 ƒ  GHd G| j ƒ  GHqO W| j d	 d
 ƒ | j d d ƒ j ƒ  } | j ƒ  } | j ƒ  j ƒ  | j d d d d d t d d ƒ ƒ d d l  m } | j ƒ  } | j ƒ  }	 | j ƒ  }
 |
 j ƒ  } | d |	 d <| d |	 d <| d |	 d <| d |	 d <| d |	 d <| d |	 d <|
 j ƒ  |	 d <| j ƒ  } | j d  d1 ƒ } x7 t | ƒ D]) \ } } | j | d | j ƒ  f ƒ qØW| j ƒ  j ƒ  } | j ƒ  j  ƒ  |	 d# <| j! ƒ  |	 d$ <| j" ƒ  |	 d% <| j# ƒ  |	 d& <|	 j$ | ƒ |	 | d <| GHd d' l  m% } | j j d |  ƒ j ƒ  } d( | d d) <d* | d d# <d+ | d d$ <| j& d, d g d- ƒ | d j$ | ƒ | j' d. d/ ƒ } | j( | d0 t) ƒd  S(2   Nsî  data_quartz
_space_group_name_H-M_alt         'P 62 2 2'
_cell_length_a                    5.01
_cell_length_b                    5.01
_cell_length_c                    5.47
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
   Si Si 0.500 0.500 0.333 0.200
   O O 0.197 -0.197 0.833 0.200
  iÿÿÿÿt   input_stringt   quartzs   %s:s   %8.4f %8.4f %8.4fs     point group type:s     special position operator:t   tablet   it1992t   d_mini   t
   array_typet   calct	   data_namet   outs
   quartz.hklt   wb(   t   modeli    t   _cell_length_ai   t   _cell_length_bt   _cell_length_ci   t   _cell_angle_alphai   t   _cell_angle_betai   t   _cell_angle_gammat   _cell_volumet   headert   _space_group_symop_idt    _space_group_symop_operation_xyzt   _space_group_crystal_systemt   _space_group_IT_numbers   _space_group_name_H-M_altt   _space_group_name_Hall(   t
   validationt   xrayt   _diffrn_radiation_probet
   Monoclinics   one hundred and eightyt   _space_group_symop_sg_idi   t   names   cif_core.dict   show_warnings(   R   R   (*   t	   iotbx.cift   cift   readert   build_crystal_structurest   show_summaryt   show_scattererst
   scattererst   labelt   sitet   site_symmetryt   point_group_typet   special_op_simplifiedt   scattering_type_registryt   structure_factorst   f_calct   as_intensity_arrayt
   show_arrayt   as_cif_simplet   openR   t   blockt	   unit_cellt
   parameterst   volumet   space_groupt   loopt	   enumeratet   add_rowt   as_xyzt   space_group_infot   typet   crystal_systemt   lowert   numbert   lookup_symbolt   hall_symbolt   add_loopR   t
   add_columnt   smart_load_dictionaryt   validatet   True(   t   quartz_as_cift   iotbxt   quartz_structuret	   scattererR)   R.   t	   f_calc_sqR   R!   t	   cif_blockR4   t   paramsR7   t
   symop_loopt   symop_idt   symopt   space_group_typeR   t	   cif_modelt   cif_core_dic(    (    sF   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/iotbx/examples/iotbx_cif.pyt   run
   sf    			!
t   __main__N(   t
   __future__R    RU   t   __name__(    (    (    sF   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/iotbx/examples/iotbx_cif.pyt   <module>   s   		b