ó
X™xTc        3   @   sj  d  d l  m Z d  d l j j Z d  d l m Z d  d l m	 Z	 d e
 f d „  ƒ  YZ e d d d	 d
 d g  d d g g d dQ g d g  d g  ƒ e d d d	 d d dR dS dT g d d d d g d g g d dU dV g d g  d g  ƒ e d d d	 d d dW dX dY dZ g d d d d g d g d g g d d[ d\ d] g d g  d g  ƒ e d d d	 d d d^ d_ d` da g d d d d d g d g g d db dc g d g  d g  ƒ e d d d	 d d dd de df dg dh di dj dk dl g	 d d d d d d g d d  d! g d g d g g d dm dn do dp g d g  d g  ƒ e d d" d	 d# d dq dr ds dt du dv dw dx dy dz d{ d| d} d~ d d€ d� d‚ dƒ d„ d… g d d d d d d d d d d  d! d% d$ g d' d( d) g d* d, d- g d& g d+ g d. g g d d† d‡ dˆ d‰ dŠ d‹ g d g  d g  ƒ e d d/ d	 d0 d dŒ d� dŽ d� d� d‘ d’ d“ d” d• d– d— d˜ d™ dš d› dœ d� dž dŸ d  d¡ d¢ d£ d¤ d¥ d¦ d§ d¨ g d d d* d) d, d- d. d+ d3 d4 d2 g
 d d d d d d d g d( d1 g d5 d6 g d  g d! d% g d& g d$ g d' g g	 d d© dª d« d¬ d­ d® d¯ d° d± g	 d d² g d d³ d´ dµ g ƒ e d d7 d	 d8 d d¶ d· d¸ d¹ dº d» d¼ d½ d¾ d¿ dÀ dÁ dÂ g d d d d d d$ g d d! d' g d d g d g d  g d% g d& g g d dÃ dÄ dÅ dÆ dÇ dÈ dÉ g d g  d g  ƒ e d d9 d	 d: d dÊ dË dÌ dÍ dÎ dÏ dÐ dÑ dÒ dÓ dÔ dÕ dÖ d× dØ dÙ dÚ dÛ dÜ dÝ dÞ dß dà dá g d d d d d  d! g d d% d& g d d$ d' g d d( d* g d d) d, g d d- d. g d+ d3 g d4 d2 g g d dâ dã dä då dæ dç dè dé g d dê g d dë dì dí dî dï dð g ƒ e d d; d	 d< d dñ dò dó dô dõ dö d÷ dø dù dú dû dü dý dþ dÿ d ddg d d d d d d d d d d  d! d% d& d$ d' d( d* g g d dg d g  d g  d= d d> d ƒ 	e d d? d	 d@ d dddddd	d
dddddddddg d d d d d d d d d d  d! d% d& d$ d' d( g g d dg d g  d g  ƒ e d dA d	 dB d dddddddddddd d!d"d#d$d%d&g d d d d d d d d d d  d! d% d& d$ d' d( d* g g d d'g d g  d g  ƒ e d dC d	 dD d d(d)d*d+d,d-d.d/d0d1d2d3d4d5d6g d d d d d d d d d d  d! d% d& d$ d' g g d d7g d g  d g  ƒ e d dE d	 dF d d8d9d:d;d<d=d>d?d@dAdBdCdDdEdFdGdHg d d d d d  d! d$ g d% d& g d' d( g d d g d g d g d g g d dIdJdKdLdMdNdOg d g  d g  ƒ e d dG d	 dH d dPdQdRdSdTdUdVdWdXdYdZd[d\g d d d d d d% g d d g d d g d  d! g g d d]d^d_d`g d g  d g  ƒ e d dI d	 dJ d dadbdcdddedfdgdhdidjdkdldmg d d d d d d d d  g d d g d! d% g g d dndodpg d g  d g  ƒ e d dK d	 dL d dqdrdsdtdudvdwdxdydzd{d|d}d~dd€d�d‚dƒd„d…d†d‡dˆd‰dŠd‹dŒg d d d d d d d d d  d% d$ d' d( d* d) d, d- d. d+ d3 d4 d2 d1 d5 g d g d! g d& g g d d�dŽd�d�g d g  d g  d= d d> d ƒ 	e d dM d	 dN d d‘d’d“d”d•d–d—g d d d d d d d g d g g d d˜d™g d g  d g  ƒ g Z dO „  Z e ƒ  dP „  Z d S(š  iÿÿÿÿ(   t   divisionN(   t   matrix(   t   Sorryt   pdb_extractc           B   s8   e  Z d d d d d  d d „ Z d „  Z g  d „ Z RS(   i    i   c
         C   s  d  |  _ | |  _ g  g  |  _ |  _ x˜ | j ƒ  D]Š }
 |  j j |
 d d !j ƒ  d |
 d d !j ƒ  ƒ |  j j t j	 g  d d d g D]) } t
 |
 d	 | d
 d | d
 !ƒ ^ q‰ ƒ ƒ q2 W| |  _ | |  _ | |  _ | |  _ | |  _ | |  _ |	 |  _ d  S(   Ni   i   t   .i   i   i    i   i   i   i   i&   (   t   Nonet   indext   tagt   labelst   sitest
   splitlinest   appendt   stripR   t   colt   floatt   bondst   clusterst   hinge_edgest
   loop_edgest   loop_edge_bendingst   find_cluster_loop_repeatst/   merge_clusters_with_multiple_connections_passes(   t   OR   t   pdbR   R   R   R   R   R   R   t   linet   i(    (    sO   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/scitbx/graph/test_cases_tardy_pdb.pyt   __init__   s    
		2V						c         C   s=   t  j t  j d t  j d t |  j ƒ d |  j ƒ d t ƒ ƒ S(   Nt	   edge_setst
   n_verticest	   edge_listt
   omit_bonds(   t   graph_utilst   extract_edge_listt   bond_bending_edge_setst   construct_edge_setst   lenR	   R   t   True(   R   (    (    sO   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/scitbx/graph/test_cases_tardy_pdb.pyt   angles!   s    		c         C   s�  d d l  m } | j d |  j d |  j d | ƒ } t | ƒ d k rJ | S| j } |  j d  k rq d G|  j	 GHn  |  j d  k r� d G| j GHn | j |  j k s§ t
 ‚ |  j d  k rÅ d	 G| j GHn | j |  j k sÝ t
 ‚ |  j d  k rû d
 G| j GHn | j |  j k st
 ‚ |  j d  k r1d G| j GHn | j |  j k sIt
 ‚ | j |  j k sat
 ‚ | j |  j k syt
 ‚ |  j d  k rŒHn  | S(   Niÿÿÿÿ(   t
   tardy_treeR	   R   t   fixed_vertex_listsi    s   tag:s	   clusters:s   hinge_edges:s   loop_edges:s   loop_edge_bendings:(   t   scitbx.graphR&   t	   constructR	   R   R#   t   cluster_managerR   R   R   t   AssertionErrorR   R   R   R   R   (   R   R'   R&   t   ttt   cm(    (    sO   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/scitbx/graph/test_cases_tardy_pdb.pyt   tardy_tree_construct)   s8    					N(   t   __name__t
   __module__R   R   R%   R.   (    (    (    sO   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/scitbx/graph/test_cases_tardy_pdb.pyR      s   	R   t   pointR   sO   ATOM      0  FE  FE  A   1      10.949  12.815  15.189  0.00  0.00          FE
R   R   i    R   R   R   t   gly_no_hs<  ATOM      0  N   GLY A   1      10.949  12.815  15.189  0.00  0.00           N
ATOM      1  CA  GLY A   1      10.405  13.954  15.917  0.00  0.00           C
ATOM      2  C   GLY A   1      10.779  15.262  15.227  0.00  0.00           C
ATOM      3  O   GLY A   1       9.916  16.090  14.936  0.00  0.00           O
i   i   i   t   gly_with_nhs‹  ATOM      0  N   GLY A   1      10.949  12.815  15.189  0.00  0.00           N
ATOM      1  CA  GLY A   1      10.405  13.954  15.917  0.00  0.00           C
ATOM      2  C   GLY A   1      10.779  15.262  15.227  0.00  0.00           C
ATOM      3  O   GLY A   1       9.916  16.090  14.936  0.00  0.00           O
ATOM      4  H   GLY A   1      11.792  12.691  15.311  0.00  0.00           H
i   t   ala_no_hs‹  ATOM      0  N   ALA A   1      10.949  12.815  15.189  0.00  0.00           N
ATOM      1  CA  ALA A   1      10.405  13.954  15.917  0.00  0.00           C
ATOM      2  C   ALA A   1      10.779  15.262  15.227  0.00  0.00           C
ATOM      3  CB  ALA A   1      10.908  13.950  17.351  0.00  0.00           C
ATOM      4  O   ALA A   1       9.916  16.090  14.936  0.00  0.00           O
t
   ala_with_hs  ATOM      0  N   ALA A   1      10.949  12.815  15.189  0.00  0.00           N
ATOM      1  CA  ALA A   1      10.405  13.954  15.917  0.00  0.00           C
ATOM      2  C   ALA A   1      10.779  15.262  15.227  0.00  0.00           C
ATOM      3  HA  ALA A   1       9.428  13.887  15.936  0.00  0.00           H
ATOM      4  O   ALA A   1       9.916  16.090  14.936  0.00  0.00           O
ATOM      5  H   ALA A   1      11.792  12.691  15.311  0.00  0.00           H
ATOM      6  CB  ALA A   1      10.908  13.950  17.351  0.00  0.00           C
ATOM      7  HB1 ALA A   1      10.627  13.138  17.778  0.00  0.00           H
ATOM      8  HB2 ALA A   1      10.540  14.707  17.813  0.00  0.00           H
ATOM      9  HB3 ALA A   1      11.867  14.004  17.346  0.00  0.00           H
i   i   i   i   i	   t
   tyr_with_hs{  ATOM      0  CG  TYR A   1      11.007   9.417   9.446  1.00  0.79           C
ATOM      1  CD1 TYR A   1       9.923  10.155   8.940  1.00  1.42           C
ATOM      2  CD2 TYR A   1      10.765   8.288  10.238  1.00  1.41           C
ATOM      3  CE1 TYR A   1       8.612   9.760   9.229  1.00  1.61           C
ATOM      4  CE2 TYR A   1       9.453   7.895  10.525  1.00  1.42           C
ATOM      5  CZ  TYR A   1       8.377   8.631  10.021  1.00  1.11           C
ATOM      6  HD1 TYR A   1      10.092  11.024   8.328  1.00  2.14           H
ATOM      7  HD2 TYR A   1      11.596   7.718  10.630  1.00  2.21           H
ATOM      8  HE1 TYR A   1       7.780  10.329   8.841  1.00  2.44           H
ATOM      9  HE2 TYR A   1       9.270   7.023  11.135  1.00  2.13           H
ATOM     10  OH  TYR A   1       7.083   8.244  10.304  1.00  1.32           O
ATOM     11  HH  TYR A   1       6.494   8.723   9.717  1.00  2.00           H
ATOM     12  CB  TYR A   1      12.440   9.818   9.148  1.00  0.74           C
ATOM     13  HB2 TYR A   1      12.827   9.193   8.358  1.00  0.78           H
ATOM     14  HB3 TYR A   1      13.036   9.677  10.037  1.00  0.78           H
ATOM     15  N   TYR A   1      11.593  12.101   9.550  1.00  0.82           N
ATOM     16  CA  TYR A   1      12.527  11.286   8.721  1.00  0.75           C
ATOM     17  C   TYR A   1      12.160  11.413   7.239  1.00  0.76           C
ATOM     18  HA  TYR A   1      13.536  11.638   8.870  1.00  0.85           H
ATOM     19  O   TYR A   1      12.298  12.462   6.643  1.00  0.83           O
ATOM     20  H   TYR A   1      10.948  12.701   9.122  1.00  0.88           H
i   i
   i   i   i   i   i   i   i   i   i   t   van_fragmentsU  HETATM   47  C44 VAN     1       0.718   5.411   2.269  1.00  3.66           C
HETATM   48  C47 VAN     1       0.913   3.899   2.010  1.00  3.90           C
HETATM   49  C48 VAN     1       1.937   3.222   2.700  1.00  3.87           C
HETATM   50  C50 VAN     1       2.013   1.800   2.726  1.00  4.31           C
HETATM   51  C52 VAN     1       1.044   1.071   2.004  1.00  4.71           C
HETATM   52  O53 VAN     1       1.077  -0.297   2.083  1.00  6.04           O
HETATM   53  C51 VAN     1       0.066   1.767   1.246  1.00  5.04           C
HETATM   54  C49 VAN     1       0.006   3.153   1.237  1.00  4.22           C
HETATM   55  C45 VAN     1      -0.704   5.507   2.917  1.00  3.80           C
HETATM   56  O46 VAN     1      -1.666   5.899   2.216  1.00  4.55           O
HETATM   57  N54 VAN     1      -0.869   5.098   4.194  1.00  4.02           N
HETATM   58  C55 VAN     1       0.141   4.679   5.156  1.00  4.23           C
HETATM   69  C56 VAN     1       0.045   3.151   5.360  1.00  4.51           C
HETATM   70  O57 VAN     1      -1.022   2.542   5.259  1.00  5.51           O
HETATM   71  N68 VAN     1       1.226   2.525   5.641  1.00  4.67           N
HETATM   72  C69 VAN     1       1.340   1.069   5.484  1.00  5.14           C
HETATM   73  C72 VAN     1       2.754   0.737   4.924  1.00  4.58           C
HETATM   74  C73 VAN     1       3.049   1.131   3.577  1.00  4.34           C
HETATM   75  C75 VAN     1       4.354   0.899   3.099  1.00  4.29           C
HETATM   76  O79 VAN     1       4.736   1.286   1.834  1.00  4.73           O
HETATM   77  C76 VAN     1       5.342   0.269   3.883  1.00  4.57           C
HETATM   78  C77 VAN     1       5.023  -0.107   5.195  1.00  4.56           C
HETATM   79  O78 VAN     1       5.912  -0.707   6.053  1.00  5.51           O
HETATM   80  C74 VAN     1       3.724   0.123   5.713  1.00  4.95           C
HETATM   81  C70 VAN     1       1.069   0.287   6.838  1.00  5.82           C
HETATM   82  O71 VAN     1       1.149   0.912   7.924  1.00  7.21           O
HETATM   83  O80 VAN     1       0.816  -0.957   6.693  1.00  8.10           O
i   i   i   i   i   i   t   ZINC00000015sV  ATOM      1  C00 LIG A   1       2.209   1.054   0.461  1.00 20.00      A    C
ATOM      2  C01 LIG A   1       0.708   1.054   0.461  1.00 20.00      A    C
ATOM      3  C02 LIG A   1       0.094   1.054   1.832  1.00 20.00      A    C
ATOM      4  O03 LIG A   1      -0.670   1.994   2.178  1.00 20.00      A    O
ATOM      5  O04 LIG A   1       0.433   0.179   2.672  1.00 20.00      A    O-1
ATOM      6  N05 LIG A   1       0.121   0.117  -0.463  1.00 20.00      A    N+1
ATOM      7  C06 LIG A   1       0.808  -1.157  -0.363  1.00 20.00      A    C
ATOM      8  C07 LIG A   1       1.154  -1.925  -1.637  1.00 20.00      A    C
ATOM      9 CL08 LIG A   1       1.969  -3.508  -1.515  1.00 20.00      A   CL
ATOM     10  C09 LIG A   1      -1.281  -0.063  -0.144  1.00 20.00      A    C
ATOM     11  C10 LIG A   1      -2.233  -0.595  -1.214  1.00 20.00      A    C
ATOM     12 CL11 LIG A   1      -3.974  -0.726  -0.854  1.00 20.00      A   CL
ATOM     13  H12 LIG A   1       0.449   2.022   0.057  1.00 20.00      A    H
ATOM     14  H13 LIG A   1       0.214   0.498  -1.470  1.00 20.00      A    H
t
   C1CCCCCCC1sh  ATOM      1  C01 LIG A   1      -0.602   0.044  -1.758  1.00 20.00      A    C
ATOM      2  C02 LIG A   1       0.946   0.044  -1.758  1.00 20.00      A    C
ATOM      3  C03 LIG A   1       1.549   0.044  -0.333  1.00 20.00      A    C
ATOM      4  C04 LIG A   1       0.985   1.155   0.557  1.00 20.00      A    C
ATOM      5  C05 LIG A   1       0.430   0.619   1.870  1.00 20.00      A    C
ATOM      6  C06 LIG A   1      -0.536  -0.585   1.672  1.00 20.00      A    C
ATOM      7  C07 LIG A   1      -1.590  -0.345   0.547  1.00 20.00      A    C
ATOM      8  C08 LIG A   1      -1.184  -0.969  -0.799  1.00 20.00      A    C
ATOM      9 H011 LIG A   1      -0.949  -0.183  -2.755  1.00 20.00      A    H
ATOM     10 H012 LIG A   1      -0.952   1.028  -1.483  1.00 20.00      A    H
ATOM     11 H021 LIG A   1       1.293  -0.834  -2.283  1.00 20.00      A    H
ATOM     12 H022 LIG A   1       1.293   0.921  -2.283  1.00 20.00      A    H
ATOM     13 H031 LIG A   1       2.618   0.172  -0.411  1.00 20.00      A    H
ATOM     14 H032 LIG A   1       1.349  -0.911   0.130  1.00 20.00      A    H
ATOM     15 H041 LIG A   1       1.773   1.861   0.775  1.00 20.00      A    H
ATOM     16 H042 LIG A   1       0.196   1.666   0.025  1.00 20.00      A    H
ATOM     17 H051 LIG A   1       1.254   0.304   2.494  1.00 20.00      A    H
ATOM     18 H052 LIG A   1      -0.102   1.413   2.373  1.00 20.00      A    H
ATOM     19 H061 LIG A   1      -1.057  -0.766   2.600  1.00 20.00      A    H
ATOM     20 H062 LIG A   1       0.045  -1.461   1.425  1.00 20.00      A    H
ATOM     21 H071 LIG A   1      -2.531  -0.775   0.857  1.00 20.00      A    H
ATOM     22 H072 LIG A   1      -1.722   0.718   0.413  1.00 20.00      A    H
ATOM     23 H081 LIG A   1      -0.452  -1.743  -0.620  1.00 20.00      A    H
ATOM     24 H082 LIG A   1      -2.056  -1.415  -1.253  1.00 20.00      A    H
s   c1cc2ccc1CCc3ccc(cc3)CC2sð  ATOM      1  C00 LIG A   1      -0.703  -1.478  -1.316  1.00 20.00      A    C
ATOM      2  C01 LIG A   1       0.705  -1.478  -1.316  1.00 20.00      A    C
ATOM      3  C02 LIG A   1       1.403  -1.478  -0.101  1.00 20.00      A    C
ATOM      4  C03 LIG A   1       0.695  -1.478   1.107  1.00 20.00      A    C
ATOM      5  C04 LIG A   1      -0.713  -1.478   1.095  1.00 20.00      A    C
ATOM      6  C05 LIG A   1      -1.400  -1.478  -0.101  1.00 20.00      A    C
ATOM      7  C06 LIG A   1      -2.732  -0.755  -0.050  1.00 20.00      A    C
ATOM      8  C07 LIG A   1      -2.724   0.768   0.057  1.00 20.00      A    C
ATOM      9  C08 LIG A   1      -1.389   1.474   0.106  1.00 20.00      A    C
ATOM     10  C09 LIG A   1      -0.698   1.663  -1.087  1.00 20.00      A    C
ATOM     11  C10 LIG A   1       0.700   1.663  -1.087  1.00 20.00      A    C
ATOM     12  C11 LIG A   1       1.392   1.474   0.106  1.00 20.00      A    C
ATOM     13  C12 LIG A   1       0.685   1.286   1.290  1.00 20.00      A    C
ATOM     14  C13 LIG A   1      -0.682   1.286   1.290  1.00 20.00      A    C
ATOM     15  C14 LIG A   1       2.727   0.768   0.057  1.00 20.00      A    C
ATOM     16  C15 LIG A   1       2.734  -0.755  -0.050  1.00 20.00      A    C
R   R   t   ZINC04656480s¥  ATOM      1  C01 LIG A   1       3.508  -0.708  -0.412  1.00 20.00      A    C
ATOM      2  N02 LIG A   1       2.081  -0.708  -0.412  1.00 20.00      A    N+1
ATOM      3  C03 LIG A   1       1.365  -0.708   0.929  1.00 20.00      A    C
ATOM      4  C04 LIG A   1       0.082   0.043   1.236  1.00 20.00      A    C
ATOM      5  C05 LIG A   1      -1.306  -0.550   0.994  1.00 20.00      A    C
ATOM      6  N06 LIG A   1      -2.192  -0.518  -0.222  1.00 20.00      A    N+1
ATOM      7  C07 LIG A   1      -1.365   0.265  -1.189  1.00 20.00      A    C
ATOM      8  C08 LIG A   1       0.016   0.896  -1.052  1.00 20.00      A    C
ATOM      9  C09 LIG A   1       1.306   0.176  -1.376  1.00 20.00      A    C
ATOM     10  N10 LIG A   1       0.128   1.826  -0.060  1.00 20.00      A    N
ATOM     11  C11 LIG A   1       0.183   1.401   1.073  1.00 20.00      A    C
ATOM     12  O12 LIG A   1       0.029   2.140   1.997  1.00 20.00      A    O
ATOM     13  C13 LIG A   1      -3.570  -0.330  -0.116  1.00 20.00      A    C
ATOM     14 H021 LIG A   1       1.870  -1.698  -0.789  1.00 20.00      A    H
ATOM     15 H061 LIG A   1      -2.133  -1.527  -0.603  1.00 20.00      A    H
t   ZINC00196949sø  ATOM      1  C01 LIG A   1      -0.794  -0.210  -2.068  1.00 20.00      A    C
ATOM      2  C02 LIG A   1       0.777  -0.210  -2.068  1.00 20.00      A    C
ATOM      3  N03 LIG A   1       1.469  -0.210  -0.777  1.00 20.00      A    N+1
ATOM      4  C04 LIG A   1       1.272   1.121   0.048  1.00 20.00      A    C
ATOM      5  N05 LIG A   1      -0.055   1.295   0.938  1.00 20.00      A    N+1
ATOM      6  C06 LIG A   1      -0.049   0.433   2.224  1.00 20.00      A    C
ATOM      7  C07 LIG A   1      -0.000  -0.931   1.970  1.00 20.00      A    C
ATOM      8  N08 LIG A   1       0.028  -1.145   0.699  1.00 20.00      A    N+1
ATOM      9  C09 LIG A   1       1.169  -1.328   0.066  1.00 20.00      A    C
ATOM     10  C10 LIG A   1      -1.086  -1.335   0.014  1.00 20.00      A    C
ATOM     11  N11 LIG A   1      -1.435  -0.222  -0.800  1.00 20.00      A    N+1
ATOM     12  C12 LIG A   1      -1.284   1.103   0.012  1.00 20.00      A    C
ATOM     13 H031 LIG A   1       2.523  -0.274  -1.003  1.00 20.00      A    H
ATOM     14 H051 LIG A   1      -0.075   2.324   1.264  1.00 20.00      A    H
ATOM     15 H081 LIG A   1       0.030  -0.086   0.488  1.00 20.00      A    H
ATOM     16 H111 LIG A   1      -2.490  -0.325  -1.006  1.00 20.00      A    H
t   ZINC03847120sR  ATOM      1  C01 LIG A   1      -0.432   0.012  -2.178  1.00 20.00      A    C
ATOM      2  C02 LIG A   1       0.935   0.041  -2.063  1.00 20.00      A    C
ATOM      3  C03 LIG A   1       1.687   0.100  -0.911  1.00 20.00      A    C
ATOM      4  C04 LIG A   1       1.243   0.139   0.405  1.00 20.00      A    C
ATOM      5  C05 LIG A   1       1.591  -1.206   0.440  1.00 20.00      A    C
ATOM      6  C06 LIG A   1       0.763  -2.304   0.362  1.00 20.00      A    C
ATOM      7  C07 LIG A   1      -0.604  -2.323   0.236  1.00 20.00      A    C
ATOM      8  C08 LIG A   1      -1.462  -1.249   0.162  1.00 20.00      A    C
ATOM      9  C09 LIG A   1      -1.152   0.105   0.202  1.00 20.00      A    C
ATOM     10  C10 LIG A   1      -1.368   0.038  -1.168  1.00 20.00      A    C
ATOM     11  C11 LIG A   1       0.001   0.809   0.965  1.00 20.00      A    C
ATOM     12  C12 LIG A   1      -0.253   2.219   0.533  1.00 20.00      A    C
ATOM     13  N13 LIG A   1      -0.445   3.287   0.205  1.00 20.00      A    N
ATOM     14 BR14 LIG A   1      -0.504   0.332   2.810  1.00 20.00      A   BR
s   -ZINC12362269s¡  ATOM      1  C01 LIG A   1      -1.077  -0.498  -3.089  1.00 20.00      A    C
ATOM      2  C02 LIG A   1      -1.796  -0.766  -1.768  1.00 20.00      A    C
ATOM      3  N03 LIG A   1      -1.180  -0.649  -0.687  1.00 20.00      A    N
ATOM      4  N04 LIG A   1       0.179  -0.269  -0.687  1.00 20.00      A    N
ATOM      5  C05 LIG A   1       0.896  -0.141   0.569  1.00 20.00      A    C
ATOM      6  O06 LIG A   1       0.341  -0.355   1.593  1.00 20.00      A    O
ATOM      7  C07 LIG A   1       2.307   0.249   0.569  1.00 20.00      A    C
ATOM      8  C08 LIG A   1       2.760  -0.479   1.787  1.00 20.00      A    C
ATOM      9  C09 LIG A   1       3.212   0.911   1.550  1.00 20.00      A    C
ATOM     10  C10 LIG A   1       3.211   2.174   2.408  1.00 20.00      A    C
ATOM     11  C11 LIG A   1       3.039   3.693   2.491  1.00 20.00      A    C
ATOM     12  C12 LIG A   1       2.935   2.841   3.758  1.00 20.00      A    C
ATOM     13  C13 LIG A   1       4.738   0.961   1.496  1.00 20.00      A    C
ATOM     14  C14 LIG A   1       6.113   0.494   1.979  1.00 20.00      A    C
ATOM     15  C15 LIG A   1       6.006   1.517   0.846  1.00 20.00      A    C
t   ZINC01638508se  ATOM      1  C01 LIG A   1      -0.942   1.244  -2.155  1.00 20.00      A    C
ATOM      2  C02 LIG A   1       0.586   1.277  -2.221  1.00 20.00      A    C
ATOM      3  C03 LIG A   1      -0.120   1.216  -0.865  1.00 20.00      A    C
ATOM      4  C04 LIG A   1      -0.056  -0.069  -0.042  1.00 20.00      A    C
ATOM      5  C05 LIG A   1      -0.281   0.259   1.432  1.00 20.00      A    C
ATOM      6  C06 LIG A   1      -1.658   0.020   2.055  1.00 20.00      A    C
ATOM      7  C07 LIG A   1      -1.166   1.448   1.812  1.00 20.00      A    C
ATOM      8  C08 LIG A   1       1.316  -0.717  -0.216  1.00 20.00      A    C
ATOM      9  C09 LIG A   1       1.940  -1.483   0.953  1.00 20.00      A    C
ATOM     10  C10 LIG A   1       1.427  -2.242  -0.273  1.00 20.00      A    C
ATOM     11  O11 LIG A   1      -1.048  -0.953  -0.480  1.00 20.00      A    O
t   ZINC01638509se  ATOM      1  C01 LIG A   1      -1.976   0.015  -1.638  1.00 20.00      A    C
ATOM      2  C02 LIG A   1      -0.474   0.091  -1.532  1.00 20.00      A    C
ATOM      3  C03 LIG A   1      -0.172   0.077  -0.038  1.00 20.00      A    C
ATOM      4  O04 LIG A   1      -1.402   0.464   0.622  1.00 20.00      A    O
ATOM      5  C05 LIG A   1      -2.482  -0.041  -0.201  1.00 20.00      A    C
ATOM      6  C06 LIG A   1       0.849   1.194   0.167  1.00 20.00      A    C
ATOM      7  C07 LIG A   1       2.063   2.028  -0.248  1.00 20.00      A    C
ATOM      8  C08 LIG A   1       1.374   2.295   1.091  1.00 20.00      A    C
ATOM      9  C09 LIG A   1       0.546  -1.212   0.356  1.00 20.00      A    C
ATOM     10  C10 LIG A   1       1.137  -2.583   0.018  1.00 20.00      A    C
ATOM     11  C11 LIG A   1       0.535  -2.329   1.402  1.00 20.00      A    C
t   ZINC00057527s  ATOM      1  C01 LIG A   1      -3.707  -1.073  -3.995  1.00 20.00      A    C
ATOM      2  O02 LIG A   1      -2.733  -0.091  -3.791  1.00 20.00      A    O
ATOM      3  C03 LIG A   1      -1.979  -0.103  -2.612  1.00 20.00      A    C
ATOM      4  C04 LIG A   1      -2.587  -0.442  -1.394  1.00 20.00      A    C
ATOM      5  C05 LIG A   1      -1.817  -0.515  -0.228  1.00 20.00      A    C
ATOM      6  C06 LIG A   1      -0.427  -0.384  -0.301  1.00 20.00      A    C
ATOM      7  C07 LIG A   1       0.172   0.035  -1.496  1.00 20.00      A    C
ATOM      8  C08 LIG A   1      -0.601   0.164  -2.656  1.00 20.00      A    C
ATOM      9  O09 LIG A   1      -0.012   0.608  -3.845  1.00 20.00      A    O
ATOM     10  C10 LIG A   1      -0.529   1.736  -4.489  1.00 20.00      A    C
ATOM     11  O11 LIG A   1       1.495   0.490  -1.488  1.00 20.00      A    O
ATOM     12  C12 LIG A   1       2.426  -0.085  -2.359  1.00 20.00      A    C
ATOM     13  C13 LIG A   1       0.459   0.004   0.693  1.00 20.00      A    C
ATOM     14  C14 LIG A   1       1.662  -0.498   0.151  1.00 20.00      A    C
ATOM     15  C15 LIG A   1       2.869  -0.758   0.803  1.00 20.00      A    C
ATOM     16  C16 LIG A   1       3.180  -0.590   2.138  1.00 20.00      A    C
ATOM     17  C17 LIG A   1       2.375  -0.122   3.157  1.00 20.00      A    C
ATOM     18  O18 LIG A   1       2.907   0.021   4.205  1.00 20.00      A    O
ATOM     19  C19 LIG A   1       1.045   0.298   3.092  1.00 20.00      A    C
ATOM     20  C20 LIG A   1       0.191   0.348   1.967  1.00 20.00      A    C
ATOM     21  C21 LIG A   1      -1.251   0.702   2.179  1.00 20.00      A    C
ATOM     22  C22 LIG A   1      -2.144  -0.498   2.330  1.00 20.00      A    C
ATOM     23  C23 LIG A   1      -2.468  -1.194   0.991  1.00 20.00      A    C
ATOM     24  N24 LIG A   1      -1.457   1.705   3.192  1.00 20.00      A    N+1
ATOM     25  O25 LIG A   1       4.488  -0.926   2.503  1.00 20.00      A    O
ATOM     26 H211 LIG A   1      -1.563   1.168   1.254  1.00 20.00      A    H
t	   collinearsÕ  ATOM      1  C1  COL     1      -1.334  -0.770   0.000  1.00  0.00
ATOM      2  C2  COL     1      -1.334   0.770   0.000  1.00  0.00
ATOM      3  C3  COL     1       0.000   0.000   0.000  1.00  0.00
ATOM      4  C4  COL     1       1.540   0.000   0.000  1.00  0.00
ATOM      5  C5  COL     1       3.080   0.000   0.000  1.00  0.00
ATOM      6  C6  COL     1       4.620   0.000   0.000  1.00  0.00
ATOM      7  C7  COL     1       5.954  -0.770   0.000  1.00  0.00
c          C   s*   x# t  t ƒ D] \ }  } |  | _ q Wd  S(   N(   t	   enumeratet
   test_casesR   (   R   t	   test_case(    (    sO   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/scitbx/graph/test_cases_tardy_pdb.pyt   _set_test_case_indices+  s    c         C   s3  g  } t  g  t t ƒ D] \ } } | j | f ^ q ƒ } x× |  D]Ï } | j | ƒ } | d  k rÿ y t | ƒ } Wn t k
 r‹ d } n X| d k  sª | t t ƒ k rÿ d | } | GHd GHx, t t ƒ D] \ } } d | | j f GHqË Wt	 | ƒ ‚ qÿ n  | j
 t | ƒ qA Wt | ƒ d k r/t } n  | S(   Niÿÿÿÿi    s   No such test case: %ss   List of available test cases:s	     %2d: %s(   t   dictRA   RB   R   t   getR   t   intt
   ValueErrorR#   R   R   (   t   tags_or_indicest   resultR   RC   t   test_case_dictt   tag_or_indext   msg(    (    sO   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/scitbx/graph/test_cases_tardy_pdb.pyt   select_test_cases0  s*    .  
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	(   iÿÿÿÿi    (   i    i   (   i   i   (   i   i   (   iÿÿÿÿi   (   i   i   (   i    i   (   i    i   (   i   i   (   i   i   (   iÿÿÿÿi    (   i    i   (   i   i   (   i    i   (   i   i   (   i   i   (   i   i   (   iÿÿÿÿi   (   i   i   (   i    i   (   i    i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i	   (   iÿÿÿÿi   (   i   i   (   i   i    (   i   i   (   i    i   (   i    i   (   i    i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i	   (   i   i
   (   i
   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   iÿÿÿÿi    (   i    i   (   i   i   (   i   i
   (   i   i   (   i   i   (   i    i   (   i    i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i	   (   i   i
   (   i
   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   iÿÿÿÿi   (   i   i   (   i   i   (   i   i   (   i   i    (   i    i   (   i   i
   (   i
   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i    i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i	   (   i   i   (   i   i   (   i   i   (   i	   i
   (   i
   i   (   iÿÿÿÿi   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i	   (   i	   i
   (   i    i   (   i    i   (   i    i   (   i    i	   (   i   i   (   i   i
   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   iÿÿÿÿi    (   i    i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i    i   (   i   i   (   i    i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i    i   (   i    i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i	   (   i   i   (   i	   i
   (   i
   i   (   i   i   (   i   i   (   i   i   (   i   i   (   iÿÿÿÿi    (   i    i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i
   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i	   (   i	   i
   (   i
   i   (   iÿÿÿÿi   (   i    i   (   i    i
   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i	   (   i   i   (   i	   i
   (   i
   i   (   i
   i   (   iÿÿÿÿi    (   i    i   (   i    i	   (   i   i   (   i   i   (   i   i   (   i   i
   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i	   (   i   i
   (   i
   i   (   i
   i   (   i   i   (   iÿÿÿÿi    (   i    i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i	   (   i   i   (   i	   i
   (   i	   i   (   i
   i   (   i   i   (   i   i   (   i   i   (   iÿÿÿÿi   (   i   i	   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i    i   (   i    i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i
   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i	   (   i   i	   (   iÿÿÿÿi   (   i   i   (   i   i   (   i   i   (   i    i   (   i    i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i	   (   i   i
   (   i	   i
   (   iÿÿÿÿi    (   i   i   (   i   i   (   i    i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i
   (   i   i   (   i   i	   (   i
   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   iÿÿÿÿi   (   i   i   (   i   i   (   i   i
   (   i    i   (   i    i   (   i   i   (   i   i   (   i   i   (   i   i   (   i   i   (   iÿÿÿÿi    (   i   i   (   t
   __future__R    t   scitbx.graph.utilst   grapht   utilsR   t   scitbxR   t   libtbx.utilsR   t   objectR   RB   RD   RN   (    (    (    sO   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/scitbx/graph/test_cases_tardy_pdb.pyt   <module>   sp  G	!0'0!9	E<	9	6	9	3	H303-	!	