ó
¤™xTc           @   sŒ   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
 Z d  d l Z d „  Z e d k rˆ e ƒ  d GHn  d S(	   iÿÿÿÿ(   t   division(   t
   molprobityN(   t   flex(   t   null_outc    	      C   so  d }  t  j d ƒ t j d ƒ t j j j d |  ƒ } | j j ƒ  } | j j	 ƒ  j
 ƒ  t d d ƒ j | j j d | ƒ ƒ t | j d d ƒ j ƒ  ƒ } | j ƒ  | j ƒ  } | j d	 d
 ƒ } | j | d	 d ƒ| j ƒ  j d ƒ d d g } | j d t j j d ƒ ƒ t j d | d t d t ƒ  ƒ j } | j d  k	 sMt! ‚ | j" } | j# d k skt! ‚ d  S(   Ns
  CRYST1   10.000   15.000   10.000  90.00  90.00  90.00 P 1
ATOM   6407  N   GLY A 388      -0.783   9.368 -16.436  1.00 51.96           N
ATOM   6408  CA  GLY A 388      -0.227   9.888 -15.197  1.00 54.04           C
ATOM   6409  C   GLY A 388      -0.637  11.320 -14.897  1.00 55.86           C
ATOM   6410  O   GLY A 388      -1.728  11.738 -15.347  1.00 56.70           O
ATOM   6411  OXT GLY A 388       0.129  12.024 -14.203  1.00 56.98           O
ATOM   6412  D   GLY A 388      -0.460   9.727 -17.309  1.00 51.44           D
ATOM   6413  HA2 GLY A 388      -0.561   9.258 -14.385  1.00 54.07           H
ATOM   6414  HA3 GLY A 388       0.843   9.835 -15.243  1.00 54.13           H
TER    6415      GLY A 388
HETATM 6416  D   D8U A 401       2.236   5.695 -12.992  1.00 15.23           D
HETATM 6417  O   DOD A1001      -4.151   4.107 -16.592  1.00 13.40           O
HETATM 6418  D1  DOD A1001      -4.760   3.026 -11.326  1.00 15.45           D
HETATM 6419  D2  DOD A1001      -4.625   2.741 -13.845  1.00 14.81           D
i90  t
   pdb_strings   tst_validate_experimental.pdbt   wt   crystal_symmetryt   d_ming       @t   column_root_labelt   Ft
   FreeR_flags   tst_validate_experimental.mtzs   flags.clashscore=%st   probet   argst   ignore_missing_modulest   outi    ($   t   randomt   seedR   t   set_random_seedt   iotbxt   pdbt	   hierarchyt   inputt   xray_structure_simplet   atomst   reset_i_seqt   opent   writet   as_pdb_stringt   abst   structure_factorst   f_calct#   set_observation_type_xray_amplitudet   generate_r_free_flagst   as_mtz_datasett   add_miller_arrayt
   mtz_objectt   appendt   libtbxt   envt
   has_moduleR   t   runt   TrueR   t
   validationt
   real_spacet   Nonet   AssertionErrort
   data_statst   n_free(	   t   pdb_rawt   pdb_int   xrsR   t   flagst   mtzR   t   resultt   ds(    (    sZ   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/validation/regression/tst_experimental.pyt   exercise_01   s.    
		t   __main__t   OK(   t
   __future__R    t   mmtbx.command_lineR   t   iotbx.pdb.hierarchyR   t   scitbx.array_familyR   t   libtbx.utilsR   t   libtbx.load_envR%   R   R7   t   __name__(    (    (    sZ   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/validation/regression/tst_experimental.pyt   <module>   s   	*