ó
¬™xTc           @   s²   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 Z e d „ Z e d	 k r® e d
 d e j k ƒ d GHn  d S(   iÿÿÿÿ(   t   division(   t   twin_analysesN(   t   flex(   t   approx_equal(   t   null_out(   t   StringIOc      	   C   s  d } t  j j j d | ƒ } | j j ƒ  } t | j d d ƒ j ƒ  ƒ } | j ƒ  } t	 j
 | j ƒ  d ƒ | j ƒ  d } | j d | ƒ } | j d d	 d
 d ƒ } | j d d ƒ j ƒ  j d ƒ t j d | ƒ } t | j ƒ d k só t ‚ g  | j D] } | j ^ qý }	 t |	 d d d d d d d g ƒ s<t ‚ g  | j D] } | j ^ qF}
 t |
 d d d d d d d g ƒ s…t ‚ g  | j D] } | j ^ q�} t | d d d d d d d g ƒ sÎt ‚ t j d | d  t ƒ  ƒ } | j | j | j g d! d" d! g k st ‚ t | j  d# ƒ s.t ‚ t | j! d$ ƒ sFt ‚ t j" d | d% t# d  t ƒ  ƒ j$ } t j% d | d& d! d' d! ƒ } t | j& d( ƒ s t ‚ t | j' d) ƒ s¸t ‚ t( ƒ  } t j d | d  | ƒ } | j) } | j* | j+ | j, g d  d  d  g k st ‚ t | j. d* ƒ s't ‚ t | j/ d+ ƒ s?t ‚ t | j0 d, ƒ sWt ‚ | j1 sgt ‚ t( ƒ  } | j2 d  | ƒ d- | j3 ƒ  k s˜t ‚ | j4 } t | j5 d. ƒ s¹t ‚ t | j6 d# ƒ sÑt ‚ xP t7 | j8 ƒ D]? \ } } | d/ k r| d0 k  s t ‚ qá| d1 k sát ‚ qáWt( ƒ  } | j% j2 d  | ƒ d2 | j3 ƒ  k sdt | j3 ƒ  ƒ ‚ |  rx| j3 ƒ  GHn  | j9 ƒ  } t | j: d3 ƒ sœt ‚ t | j8 d4 d4 d5 d6 d7 d8 d9 g ƒ sÉt ‚ t | j; d: d: d; d< d= d> d? g ƒ söt ‚ | j< ƒ  st ‚ d  S(@   NsE  CRYST1   12.000    8.000   12.000  90.02  89.96  90.05 P 1           1
ATOM     39  N   ASN A   6       5.514   2.664   4.856  1.00 11.99           N
ATOM     40  CA  ASN A   6       6.831   2.310   4.318  1.00 12.30           C
ATOM     41  C   ASN A   6       7.854   2.761   5.324  1.00 13.40           C
ATOM     42  O   ASN A   6       8.219   3.943   5.374  1.00 13.92           O
ATOM     43  CB  ASN A   6       7.065   3.016   2.993  1.00 12.13           C
ATOM     44  CG  ASN A   6       5.961   2.735   2.003  1.00 12.77           C
ATOM     45  OD1 ASN A   6       5.798   1.604   1.551  1.00 14.27           O
ATOM     46  ND2 ASN A   6       5.195   3.747   1.679  1.00 10.07           N
ATOM     47  N   TYR A   7       8.292   1.817   6.147  1.00 14.70           N
ATOM     48  CA  TYR A   7       9.159   2.144   7.299  1.00 15.18           C
ATOM     49  C   TYR A   7      10.603   2.331   6.885  1.00 15.91           C
ATOM     50  O   TYR A   7      11.041   1.811   5.855  1.00 15.76           O
ATOM     51  CB  TYR A   7       9.061   1.065   8.369  1.00 15.35           C
ATOM     52  CG  TYR A   7       7.665   0.929   8.902  1.00 14.45           C
ATOM     53  CD1 TYR A   7       6.771   0.021   8.327  1.00 15.68           C
ATOM     54  CD2 TYR A   7       7.210   1.756   9.920  1.00 14.80           C
ATOM     55  CE1 TYR A   7       5.480  -0.094   8.796  1.00 13.46           C
ATOM     56  CE2 TYR A   7       5.904   1.649  10.416  1.00 14.33           C
ATOM     57  CZ  TYR A   7       5.047   0.729   9.831  1.00 15.09           C
ATOM     58  OH  TYR A   7       3.766   0.589  10.291  1.00 14.39           O
ATOM     59  OXT TYR A   7      11.358   2.999   7.612  1.00 17.49           O
TER
ATOM      1  N   ASN B   6       1.414   5.113   6.019  1.00 12.99           N
ATOM      2  CA  ASN B   6       2.720   4.776   5.445  1.00 13.30           C
ATOM      3  C   ASN B   6       3.763   5.209   6.438  1.00 14.40           C
ATOM      4  O   ASN B   6       4.125   6.391   6.507  1.00 14.92           O
ATOM      5  CB  ASN B   6       2.922   5.513   4.131  1.00 13.13           C
ATOM      6  CG  ASN B   6       1.798   5.250   3.160  1.00 13.77           C
ATOM      7  OD1 ASN B   6       1.629   4.129   2.686  1.00 15.27           O
ATOM      8  ND2 ASN B   6       1.022   6.266   2.875  1.00 11.07           N
ATOM      9  N   TYR B   7       4.222   4.248   7.230  1.00 15.70           N
ATOM     10  CA  TYR B   7       5.113   4.552   8.370  1.00 16.18           C
ATOM     11  C   TYR B   7       6.547   4.754   7.929  1.00 16.91           C
ATOM     12  O   TYR B   7       6.964   4.259   6.878  1.00 16.76           O
ATOM     13  CB  TYR B   7       5.042   3.449   9.417  1.00 16.35           C
ATOM     14  CG  TYR B   7       3.659   3.296   9.977  1.00 15.45           C
ATOM     15  CD1 TYR B   7       2.756   2.398   9.402  1.00 16.68           C
ATOM     16  CD2 TYR B   7       3.224   4.098  11.023  1.00 15.80           C
ATOM     17  CE1 TYR B   7       1.476   2.267   9.896  1.00 14.46           C
ATOM     18  CE2 TYR B   7       1.929   3.975  11.545  1.00 15.33           C
ATOM     19  CZ  TYR B   7       1.063   3.065  10.959  1.00 16.09           C
ATOM     20  OH  TYR B   7      -0.207   2.910  11.443  1.00 15.39           O
ATOM     21  OXT TYR B   7       7.316   5.408   8.654  1.00 18.49           O
END
t
   pdb_stringt   d_ming      @gš™™™™™¹?g¸…ëQ¸ž?t   sigmast   twin_laws   -l,-k,-ht   alphagš™™™™™Ù?t   column_root_labelt   Fs   tmp_xtriage_twinned.mtzt   miller_arrayi   g´å\Š«Êº?gû@òÎ¡±?g)êÌ=$|³?g-î?2:�?gªÉ�«?g28J^�c°?g-µÞo´ã¦?g…¶œKqU©?gS#ô3õº•?g¥¤‡¡ÕÉI?g]‰@õ"I?g$DiâM?gXr‹ßD?g™�Êø÷G?g=ž–¸Ê3?t   outi   i   gw½4E€“G@gOÊ¤†6 ?t	   normaliset   parity_ht   parity_lg·yã¤0ïß?g�±¾�É×?g!æ’ªí@g£®µ÷æ?gŒØ'€âé?s(   significantly different than is expectedgâä#Î/ïß?i   g)\�Âõ(¼?g333333Ó?sz     Mean |L|   :0.499  (untwinned: 0.500; perfect twin: 0.375)
  Mean  L^2  :0.372  (untwinned: 0.333; perfect twin: 0.200)
g3£§”;@g°¯u©zà?gBÐÑª–tÙ?gëUdt@’â?gØ›’“‰â?gDmFAðÚ?g»œ“p½?g¡ÛK£u”?g5¶×‚ÞË?gõ÷RxÐì²?g¡ÛK£u´?gà0Ñ OÃ?g¬sÈ^ïØ?(=   t   iotbxt   pdbt	   hierarchyt   inputt   xray_structure_simplet   abst   structure_factorst   f_calct#   set_observation_type_xray_amplitudeR   t   doublet   sizet   datat   customized_copyt	   twin_datat   as_mtz_datasett
   mtz_objectt   writeR   t	   twin_lawst   lent	   operatorst   AssertionErrort   delta_santoroR   t   delta_le_paget   delta_lebedevt   detect_pseudo_translationsR   t   mod_ht   mod_kt   mod_lt	   high_peakt   high_p_valuet   wilson_normalised_intensitiest   Truet   acentrict   l_testt   mean_lt   mean_l2R   t   wilson_momentst   centric_i_ratiot   centric_f_ratiot   centric_e_sq_minus_onet   Nonet   acentric_i_ratiot   acentric_f_ratiot   acentric_abs_e_sq_minus_onet   centric_presentt   showt   getvaluet   twin_summaryt   l_meant   patterson_heightt	   enumeratet   r_obst   analyze_intensity_statisticst   maha_lt   h_alphat   has_twinning(   t   verboset   pdb_strt   pdb_int   xrst   fct   sigft   fc_twint   lawst   tlR'   R(   R)   t   tpst   fc_norm_acentrict   ltestR   t   twt   wmt   summaryt   kt   twin_r_factort   out2t   result(    (    sU   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/scaling/tst_xtriage_twin_analyses.pyt   exercise_twin_detection   s~    1&$$$	-					 	$	$	$t   __main__RJ   s	   --verboset   OK(   t
   __future__R    t   mmtbx.scalingR   t   iotbx.pdb.hierarchyR   t   scitbx.array_familyR   t   libtbx.test_utilsR   t   libtbx.utilsR   t	   cStringIOR   t   syst   FalseR]   t   __name__t   argv(    (    (    sU   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/scaling/tst_xtriage_twin_analyses.pyt   <module>   s   ~