ó
À™xTc           @   s    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 Z d „  Z e d	 k rœ e ƒ  d
 GHn  d S(   iÿÿÿÿ(   t   division(   t
   model_1yjp(   t	   table_oneN(   t   sgtbx(   t   flex(   t   null_outc          C   s½  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 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" |  d# g } t" j# d$ | d% t$ ƒ  d& t% ƒ t! |  d' d! ƒ } |
 j& d( | ƒ | j' ƒ  |  d |  d  d) |  d* g } t" j# d$ | d% t$ ƒ  d& t% ƒ t! d+ d! ƒ } | j d, i |  d- 6ƒ d+ g } t" j# d$ | d% t$ ƒ  d& t% ƒ d  S(.   Ni@â t   tst_table_onet
   pdb_stringt   photong¤p=
×£ø?t   tablet   sasakit   d_ming      ø?t   column_root_labelt   Ft
   wavelengtht
   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      $@t	   file_names   .scas   .pdbt   ws   unmerged_data=%s.scas   prefix=tst_table_one_1t   argst   outt&   use_current_directory_if_not_specifieds   .hklt   file_objects   unmerged_data=%s.hkl=hklf4s   prefix=tst_table_one_2s   tst_table_one_3.effsØ   table_one {
  structure {
    name = %(base)s
    pdb_file = %(base)s.pdb
    mtz_file = %(base)s.mtz
    unmerged_data = %(base)s.hkl=hklf4
  }
  output {
    directory = os.getcwd()
    base_name = %(base)s_3
  }
}t   base((   R   t   set_random_seedt   randomt   seedt   iotbxt   pdbt	   hierarchyt   inputR   t   xray_structure_simplet   set_inelastic_form_factorst   abst   structure_factorst   f_calct   average_bijvoet_matest#   set_observation_type_xray_amplitudet   generate_r_free_flagst   as_mtz_datasett   add_miller_arrayt
   mtz_objectt   writet   expand_to_p1t   shake_sites_in_placet   randomize_amplitude_and_phaset   concatenatet   sortR   R   t	   f_as_f_sqt   customized_copyt   doublet   sizet   export_as_scalepack_unmergedt   openR   t   runR   t   Truet   export_as_shelx_hklft   close(   R    t   pdb_int   xrst   fct   flagst   mtzt   xrs_p1t   fc_p1t   fc_p1_extrat   sg_p2t   icR   t   f(    (    sL   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/regression/tst_table_one.pyt   exercise   sf    	$
			
	
		t   __main__t   OK(   t
   __future__R    t   mmtbx.regressionR   t   mmtbx.command_lineR   t   iotbx.pdb.hierarchyR$   t   cctbxR   t   scitbx.array_familyR   t   libtbx.utilsR   R"   RN   t   __name__(    (    (    sL   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/regression/tst_table_one.pyt   <module>   s   	F