ó
8™xTc           @   se   d  d l  m Z d  d l m Z m Z m Z d „  Z e d k ra d  d l Z e e j	 d ƒ n  d S(   iÿÿÿÿ(   t   division(   t   crystalt   adp_restraintst   xrayc         C   s‹  t  j j d |  d t ƒ } | j d d ƒ } t j | ƒ } | j | j ƒ  ƒ | j	 ƒ  } t
 j ƒ  } | j ƒ  } x‚ | j ƒ  D]t } | j | j | j } }	 }
 d g  | |	 f D] } | | j ^ q³ k rÕ q€ n  | j t
 j | |	 f d ƒ ƒ q€ W| j d | j ƒ  d | j ƒ  j | j ƒ  ƒ ƒ } xY t | | ƒ D]H \ } } | j \ } }	 | | | |	 } } d	 | j | j | f GHq;Wd  S(
   Nt   filenamet   strictly_shelxlt   buffer_thicknessi   t   Hg      ð?t
   sites_cartt   u_carts   %s <-> %s: %.3g(   R   t	   structuret
   from_shelxt   Falset   asu_mappingsR   t   pair_asu_tablet   add_covalent_pairst   scattering_typest   extract_pair_sym_tableR   t   shared_rigid_bond_proxyt
   scattererst   iteratort   i_seqt   j_seqt   rt_mx_jit   scattering_typet   appendt   rigid_bond_proxyt   deltasR   t   extract_u_cartt	   unit_cellt   zipt   i_seqst   label(   t   structure_file_patht   xsR   t
   bond_tablet   pair_sym_tablet   rigid_bondst	   scatterert   sym_pairt   it   jt   opt   idxR   t   bondt   deltat   sc_1t   sc_2(    (    sK   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/examples/hirshfeld_test.pyt   run   s(    	, #	t   __main__Ni   (
   t
   __future__R    t   cctbxR   R   R   R0   t   __name__t   syst   argv(    (    (    sK   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/examples/hirshfeld_test.pyt   <module>   s
   	