ó
;™xTc           @   so   d  d l  m Z d  d l m Z d  d l m Z d  d l Z d  d l m Z d „  Z e	 d k rk e ƒ  n  d S(   iÿÿÿÿ(   t   division(   t   xray(   t   crystalN(   t   flexc          C   s  t  j d d d d ƒ }  t j ƒ  } | j t j d d d d" ƒ ƒ | j t j d d
 d d# ƒ ƒ t j d |  d | ƒ } | j ƒ  j	 ƒ  H| j
 d d d t ƒ } H| j ƒ  } | j ƒ  j	 ƒ  H| j ƒ  } | j ƒ  j	 ƒ  H| j
 d d d t ƒ } Hxt d | | f d | | f g D]T \ } } }	 d G| Gd GHt  j j d |	 j d d ƒ }
 t  j j d | d |
 ƒ HqW| j d d d d ƒ j ƒ  } | j ƒ  j ƒ  } | j d | d d ƒ j ƒ  } xR t | j ƒ  | j ƒ  | j ƒ  ƒ D], \ } } } | Gt | ƒ Gt | ƒ d GHqáWd  GHd! S($   s  
  Result of ICSD query:
    N * -Cr2O3-[R3-CH] Baster, M.;Bouree, F.;Kowalska, A.;Latacz, Z(2000)
    C 4.961950 4.961950 13.597400 90.000000 90.000000 120.000000
    S GRUP R -3 C
    A Cr1    0.000000 0.000000 0.347570 0.000000
    A O1    0.305830 0.000000 0.250000
  t	   unit_cells:   4.961950 4.961950 13.597400 90.000000 90.000000 120.000000t   space_group_symbols   R -3 Ct   labelt   Cr1t   siteg        g­†Ä=–>Ö?t   O1gû®þ·’Ó?g      Ð?t   crystal_symmetryt
   scattererst   distance_cutoffg      @t   keep_pair_asu_tablet   ICSDt   P1s   Coordination sequences fort	   structuret   pair_asu_tablet	   max_shelli
   t
   term_tablet   d_mini   t	   algorithmt   directt   xray_structurei   t   OKN(   g        g        g­†Ä=–>Ö?(   gû®þ·’Ó?g        g      Ð?(   R   t   symmetryR   t   xray_scatterert   appendR   t	   scattererR   t   show_summaryt   show_scattererst   show_distancest   Truet   primitive_settingt   expand_to_p1t   coordination_sequencest   simpleR   t
   show_termst   structure_factorst   f_calct!   structure_factors_from_scattererst   zipt   indicest   datat   abs(   R
   R   t   icsd_structuret
   icsd_pairst   primitive_structuret   p1_structuret   p1_pairsR   R   t   pairsR   t   icsd_f_calct   icsd_f_calc_in_p1t	   p1_f_calct   ht   it   p(    (    sU   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/examples/cr2o3_consistency_checks.pyt   demo   sZ    												!t   __main__(
   t
   __future__R    t   cctbxR   R   t$   cctbx.crystal.coordination_sequencest   cctbx.array_familyR   R9   t   __name__(    (    (    sU   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/examples/cr2o3_consistency_checks.pyt   <module>   s   	7