ó
6™xTc           @   si   d  Z  d d l m Z d d l m Z d d l m Z d d l m Z d „  Z e	 d k re e ƒ  n  d S(	   sƒ   Updated example from IUCr Computing Commission Newsletter No. 1:
http://cci.lbl.gov/publications/download/iucrcompcomm_jan2003.pdf
iÿÿÿÿ(   t   division(   t   xray(   t   crystal(   t   flexc          C   sÏ  t  j d t j d t j d d& d d	 ƒ ƒ d
 t j t  j d d d d' d( d) f d d ƒ t  j d d d d* d d ƒ g ƒ ƒ }  |  j ƒ  j	 ƒ  d d l
 m } | j d |  ƒ d d l
 m } | j d ƒ }  x[ |  j ƒ  D]M } d | j Gd | j GH|  j | j ƒ } d G| j ƒ  GHd G| j ƒ  GHqÚ Wx� d d  g D]� } d! G| GH|  j d" | ƒ } | j ƒ  |  j d# d$ ƒ j ƒ  } | j ƒ  j ƒ  | j ƒ  j ƒ  | j | j ƒ  j ƒ  d% k ƒ } | j ƒ  Hq8Wd  S(+   Nt   special_position_settingst   crystal_symmetryt	   unit_cellg
×£p=
@gáz®Gá@iZ   ix   t   space_group_symbolt   P6222t
   scattererst   labelt   Sit   sitei   g       @g      @t   ugš™™™™™É?t   Ogžï§ÆK7É?gžï§ÆK7É¿g_Ò­£ªê?i    iÿÿÿÿ(   t   easy_picklet   beachs   %s:s   %8.4f %8.4f %8.4fs     point group type:s     special position operator:R   t   electrons   Scattering type table:t   tablet   d_mini   g      @(   g
×£p=
@g
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@gáz®Gá@iZ   iZ   ix   g      à?g      à?gUUUUUUÕ?(   gžï§ÆK7É?gžï§ÆK7É¿g_Ò­£ªê?(   R   t	   structureR   R   t   symmetryR   t   xray_scatterert	   scatterert   show_summaryt   show_scattererst   libtbxR   t   dumpt   loadR	   R
   R   t   site_symmetryt   point_group_typet   special_op_simplifiedt   scattering_type_registryt   structure_factorst   f_calct
   show_arrayt
   d_spacingst   selectt   data(   t   quartz_structureR   R   R   R   t   regR"   t   low_resolution_only(    (    sM   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/examples/quartz_structure.pyt   run   sD    						
!
t   __main__N(
   t   __doc__t
   __future__R    t   cctbxR   R   t   cctbx.array_familyR   R*   t   __name__(    (    (    sM   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/examples/quartz_structure.pyt   <module>   s   	.