ó
Ä™xTc           @   s�   d  d l  m Z d  d l Z d  d l Z d  d l Z d  d l m Z d  d l Z d  d l	 Z d  d l m
 Z
 d „  Z d „  Z e d k r™ e ƒ  d GHn  d S(	   iÿÿÿÿ(   t   divisionN(   t   monomer_library(   t   iasc          C   sŽ  t  j j ƒ  }  t  j j ƒ  } t j j d d d t j j ƒ } |  j	 d | ƒ | j	 d | ƒ t j j d d d t j j ƒ } t  j
 j d |  d | d | d d  d	 t ƒ } | j ƒ  } | j d
 t d d ƒ } t j j d | d t ƒ } | j d | j ƒ  ƒ j j } t j j ƒ  }	 | j j }
 t j j ƒ  j } xPd g d g d g d g | g D]-} t j j d | d | d |
 ƒ j ƒ  } | d g k rZ| |	 _ | j  d d  d |	 ƒ | j! d t" d d ƒ ƒ | j# j$ ƒ  d k s÷t% | j# j$ ƒ  ƒ ‚ | j# j& t ƒ d k s't% | j# j& t ƒ ƒ ‚ | j# j& t ƒ d k sZt% | j# j& t ƒ ƒ ‚ n  | | k rî| |	 _ | j  d d  d |	 ƒ | j# j$ ƒ  d k s¯t% | j# j$ ƒ  ƒ ‚ | j# j& t ƒ d k sÍt% ‚ | j# j& t ƒ d k sît% ‚ n  | d g k rv| |	 _ | j  d d  d |	 ƒ | j# j$ ƒ  d  k s7t% ‚ | j# j& t ƒ d! k sUt% ‚ | j# j& t ƒ d k svt% ‚ n  | d g k rþ| |	 _ | j  d d  d |	 ƒ | j# j$ ƒ  d" k s¿t% ‚ | j# j& t ƒ d# k sÝt% ‚ | j# j& t ƒ d k sþt% ‚ n  | d g k rY| |	 _ | j  d d  d |	 ƒ | j# j$ ƒ  d$ k sGt% ‚ | j# j& t ƒ d% k set% ‚ | j# j& t ƒ d k s†t% ‚ qYqYWd  S(&   Nt   relative_paths   phenix_regression/pdb/tyr.cift   testt	   file_names   phenix_regression/pdb/ygg.pdbt   mon_lib_srvt   ener_libt   raw_recordst   force_symmetryt   show_energiest   plain_pairs_radiusg      @t   geometryt   normalizationt
   sites_cartt   Lt   Rt   Bt   BHt   restraints_managert   xray_structuret   pdb_hierarchyt   fmodelt
   ias_paramst   outs   zz.pdbt   wi/   i   i)   iX   i*   i   i>   i   i<   i   ('   R   t   serverR   t   libtbxt   envt   find_in_repositoriest   ost   patht   isfilet   process_cift   pdb_interpretationt   processt   Nonet   TrueR   t   geometry_restraints_managert   mmtbxt
   restraintst   managert   Falset   pair_proxiesR   t   bond_proxiest   simpleR   t   ias_master_paramst   extractt   all_chain_proxiesR   t   build_ias_typest   modelt	   deep_copyt   add_iast   write_pdb_filet   opent   ias_selectiont   sizet   AssertionErrort   count(   R   R   t   cif_filet   pdb_filet   processed_pdb_fileR   R   R   t   bond_proxies_simplet   paramsR   t   allt   optt   mol(    (    s?   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/ias/tst_ias.pyt   exercise   sz    					(	*03	*!	!	!	c           C   s   t  ƒ  d  S(   N(   RC   (    (    (    s?   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/ias/tst_ias.pyt   runM   s    t   __main__t   OK(   t
   __future__R    R   t   mmtbx.modelR'   t   libtbx.load_envR   R   t   mmtbx.monomer_library.servert(   mmtbx.monomer_library.pdb_interpretationR   RC   RD   t   __name__(    (    (    s?   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/ias/tst_ias.pyt   <module>   s   	B	