ó
Ã™xTc           @   sÆ   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  d l m
 Z
 d  d l m Z d  d l m Z d  d	 l m Z m Z d  d l Z d
 „  Z e d k rÂ e ƒ  d GHn  d S(   iÿÿÿÿ(   t   division(   t
   model_1yjp(   t   cc_starN(   t   sgtbx(   t   uctbx(   t   flex(   t   Exception_expected(   t   Sorryt   null_outc          C   sÒ  t  j d ƒ t j d ƒ d }  t j j j d t ƒ } | j	 ƒ  } | j
 d d d d ƒ t | j d d	 ƒ j ƒ  ƒ j ƒ  } | j ƒ  | j ƒ  } | j d
 d ƒ } | j | d
 d ƒ| j ƒ  j |  d ƒ | j ƒ  } | j d d ƒ | j d d ƒ j ƒ  } | j d d d d d d ƒ } t | j d | ƒ ƒ j d d ƒ } | j ƒ  t j d ƒ }	 | j ƒ  j d |	 d t  j | j ƒ  d ƒ ƒ }
 |
 j  d |  d ƒ t! |  d d  ƒ j t ƒ |  d |  d d! |  g } t" j# d" | d# t$ ƒ  ƒ | j ƒ  j d t  j | j ƒ  d ƒ ƒ } | j  d |  d$ ƒ |  d |  d d% |  g } y t" j# d" | d# t$ ƒ  ƒ Wn1 t% k
 rš} t& | ƒ d& k s¡t' | ƒ ‚ n Xt( ‚ t! |  d' d  ƒ } |
 j) d( d) d# | ƒ | j* ƒ  |  d |  d d* |  g } t" j# d" | d# t$ ƒ  ƒ t+ j, d4 ƒ } |
 j d0 | ƒ } t! |  d1 d  ƒ } | j) d( d) d# | ƒ | j* ƒ  |  d |  d d2 |  g } y t" j# d" | d# t$ ƒ  ƒ Wn1 t% k
 rÇ} d3 t& | ƒ k sÎt' | ƒ ‚ n Xt( ‚ d  S(5   Ni@â t   tst_cc_star_space_groupt
   pdb_stringt   photong¤p=
×£ø?t   tablet   sasakit   d_ming      ø?t   column_root_labelt   Ft
   FreeR_flags   .mtzt   rms_differencegš™™™™™¹?gffffffö?t   amplitude_errorg      ð?t   phase_error_degi    t   random_seedt   othert   by_valuet   packed_indicest   P2t   space_group_infot   sigmasg      $@t	   file_names   .scas   .pdbt   ws   unmerged_data=%s.scat   argst   outs   _p1.scas   unmerged_data=%s_p1.scasI   Incompatible space groups in merged and unmerged data:P 1 21 1 versus P 1s   .cift
   array_typet   meass   unmerged_data=%s.cifi   g      @g     €7@iZ   il   t	   unit_cells   _new_uc.cifs   unmerged_data=%s_new_uc.cifs"   Incompatible symmetry definitions:(   i   g      @g     €7@iZ   il   iZ   (-   R   t   set_random_seedt   randomt   seedt   iotbxt   pdbt	   hierarchyt   inputR   t   xray_structure_simplet   set_inelastic_form_factorst   abst   structure_factorst   f_calct   average_bijvoet_matest#   set_observation_type_xray_amplitudet   generate_r_free_flagst   as_mtz_datasett   add_miller_arrayt
   mtz_objectt   writet   expand_to_p1t   shake_sites_in_placet   randomize_amplitude_and_phaset   concatenatet   sortR   R   t	   f_as_f_sqt   customized_copyt   doublet   sizet   export_as_scalepack_unmergedt   openR   t   runR   R   t   strt   AssertionErrorR   t   as_cif_simplet   closeR   R"   (   t   baset   pdb_int   xrst   fct   flagst   mtzt   xrs_p1t   fc_p1t   fc_p1_extrat   sg_p2t   icR   t   ic2t   st   ft   uc2t   ic3(    (    sJ   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/regression/tst_cc_star.pyt   exercise_space_group_handling   s„    	$
		
"

"t   __main__t   OK(   t
   __future__R    t   mmtbx.regressionR   t   mmtbx.command_lineR   t   iotbx.pdb.hierarchyR&   t   cctbxR   R   t   scitbx.array_familyR   t   libtbx.test_utilsR   t   libtbx.utilsR   R   R$   RV   t   __name__(    (    (    sJ   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/regression/tst_cc_star.pyt   <module>   s   	Q