ó
Á™xTc           @   sS   d  d l  m Z d  d l m Z d  d l m Z d „  Z e d k rO e ƒ  n  d S(   iÿÿÿÿ(   t   division(   t   approx_equal(   t   null_outc       	   C   s¿   d d  l  }  d d  l } | j j j d d ƒ } | j j j d d ƒ } |  j j j d d d | j d | j d	 t ƒ  ƒ } t	 | ƒ d
 k s“ t
 ‚ t | d d d d d ƒs¶ t
 ‚ d GHd  S(   Niÿÿÿÿt
   pdb_strings.  HETATM    1  C   ACT X   1       0.496   0.209   0.702  1.00 20.00      A    C
HETATM    2  O   ACT X   1       1.691   0.458   0.395  1.00 20.00      A    O
HETATM    3  OXT ACT X   1       0.100   0.388   1.883  1.00 20.00      A    O-1
HETATM    4  CH3 ACT X   1      -0.463  -0.305  -0.349  1.00 20.00      A    C
HETATM    5  H1  ACT X   1      -0.904   0.449  -0.784  1.00 20.00      A    H
HETATM    6  H2  ACT X   1      -1.135  -0.874   0.074  1.00 20.00      A    H
HETATM    7  H3  ACT X   1       0.029  -0.823  -1.014  1.00 20.00      A    H
ENDs+  HETATM    1  C   ACT X   1       0.412  -0.000   0.714  1.00 20.00      A    C
HETATM    2  O   ACT X   1       1.671  -0.000   0.714  1.00 20.00      A    O
HETATM    3  OXT ACT X   1      -0.217  -0.000   1.804  1.00 20.00      A    O-1
HETATM    4  CH3 ACT X   1      -0.344  -0.000  -0.597  1.00 20.00      A    C
HETATM    5  H1  ACT X   1      -0.507   0.920  -0.878  1.00 20.00      A    H
HETATM    6  H2  ACT X   1      -1.197  -0.460  -0.480  1.00 20.00      A    H
HETATM    7  H3  ACT X   1       0.183  -0.460  -1.277  1.00 20.00      A    H
t   ligand_codet   ACTt   hierarchy_1t   hierarchy_2t   outi   i    gÑ"Ûù~jÜ?t   epsg-Cëâ6?t   OK(   t   mmtbx.validation.ligandst   iotbx.pdb.hierarchyt   pdbt	   hierarchyt   inputt
   validationt   ligandst   compare_ligandsR   t   lent   AssertionErrorR   (   t   mmtbxt   iotbxt   pdb_1t   pdb_2t   rmsds(    (    sR   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/regression/tst_compare_ligands.pyt   exercise   s    				#t   __main__N(   t
   __future__R    t   libtbx.test_utilsR   t   libtbx.utilsR   R   t   __name__(    (    (    sR   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/regression/tst_compare_ligands.pyt   <module>   s
   	