ó
ˆ™xTc           @   sŽ   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 d „  Z d „  Z e d k rŠ e ƒ  d	 GHn  d S(
   iÿÿÿÿ(   t   divisionN(   t   mmcif(   t   approx_equalc          C   sà   d }  t  j j d |  ƒ j ƒ  d } t j | ƒ } t | j d ƒ sL t ‚ t | j	 d ƒ sd t ‚ t | j
 d ƒ s| t ‚ t | j d ƒ s” t ‚ t | j d ƒ s¬ t ‚ t | j d ƒ sÄ t ‚ t | j d ƒ sÜ t ‚ d  S(   NsÆ  data_test
_refine.solvent_model_param_bsol               22.0810
_refine.solvent_model_param_ksol               0.3340
_refine.pdbx_solvent_vdw_probe_radii           1.2000
_refine.pdbx_solvent_ion_probe_radii           ?
_refine.pdbx_solvent_shrinkage_radii           0.9500
_refine.aniso_B[1][1]                          2.7593
_refine.aniso_B[2][2]                          2.7593
_refine.aniso_B[3][3]                          -5.5186
_refine.aniso_B[1][2]                          0.0000
_refine.aniso_B[1][3]                          -0.0000
_refine.aniso_B[2][3]                          0.0000
_refine.ls_R_factor_R_work                     0.1690
_refine.ls_R_factor_R_free                     0.2238
t   input_stringt   testgÇK7‰A`Õ?gÛù~j¼6@g333333ó?gffffffî?g‰ÒÞà@g‰ÒÞàÀi    goƒÀÊ¡Å?gh"lxz¥Ì?(   g‰ÒÞà@g‰ÒÞà@g‰ÒÞàÀi    i    i    (   t   iotbxt   cift   readert   modelR   t   extract_f_model_core_constantsR   t   k_solt   AssertionErrort   b_solt   r_solvt   r_shrinkt   b_cartt   r_workt   r_free(   t	   cif_inputt	   cif_blockt	   constants(    (    sA   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/iotbx/pdb/tst_mmcif.pyt'   exercise_extract_f_model_core_constants   s    c          C   s·   t  j j d d d t j j ƒ }  |  d  k r1 d  St j d |  ƒ } | j	 ƒ  d k s[ t
 ‚ | j ƒ  } t | d ƒ s| t
 ‚ | j ƒ  } | d k sš t
 ‚ | j |  ƒ } | j ƒ  d  S(   Nt   relative_paths   phenix_regression/pdb/3orl.cifR   t	   file_nameR   g*:’ËHþ?s   X-RAY DIFFRACTION(   t   libtbxt   envt   find_in_repositoriest   ost   patht   isfilet   NoneR   R   t	   file_typeR   t   extract_wavelengthR   t   get_experiment_typet   get_r_rfree_sigmat   show(   t   cif_filet   cif_int
   wavelengtht   exptl_methodt   r_rfree_sigma(    (    sA   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/iotbx/pdb/tst_mmcif.pyt   exercise_extract_header_misc#   s    c           C   s   t  ƒ  t ƒ  d  S(   N(   R   R)   (    (    (    sA   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/iotbx/pdb/tst_mmcif.pyt   run3   s    t   __main__t   OK(   t
   __future__R    t	   iotbx.cifR   t	   iotbx.pdbR   t   libtbx.test_utilsR   t   libtbx.load_envR   R   R   R)   R*   t   __name__(    (    (    sA   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/iotbx/pdb/tst_mmcif.pyt   <module>   s   			