ó
Ï™xTc           @   sî   d  d l  m Z d  d l Z d  d l Z 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  d l Z d Z d Z d d	 d
 „ Z e d k rê e j ƒ  Z e d e d e d e ƒ d e j ƒ  e GHn  d S(   iÿÿÿÿ(   t   divisionN(   t   flex(   t   monomer_library(   t
   group_argssC  CRYST1   16.960   19.455   19.841  90.00  90.00  90.00 P 1
ATOM     17  N   TYR A  20      12.397  11.404   6.631  1.00 23.81           N
ATOM     18  CA  TYR A  20      12.988  10.470   5.681  1.00 35.69           C
ATOM     19  C   TYR A  20      11.909   9.888   4.773  1.00 28.94           C
ATOM     20  O   TYR A  20      11.317  10.600   3.962  1.00 25.26           O
ATOM     21  CB  TYR A  20      13.716   9.345   6.422  1.00 33.37           C
ATOM     22  CG  TYR A  20      13.115   8.984   7.766  1.00 31.48           C
ATOM     23  CD1 TYR A  20      12.032   8.119   7.860  1.00 36.91           C
ATOM     24  CD2 TYR A  20      13.632   9.514   8.942  1.00 21.36           C
ATOM     25  CE1 TYR A  20      11.485   7.789   9.085  1.00 36.56           C
ATOM     26  CE2 TYR A  20      13.092   9.190  10.171  1.00 29.56           C
ATOM     27  CZ  TYR A  20      12.018   8.327  10.236  1.00 35.08           C
ATOM     28  OH  TYR A  20      11.474   8.001  11.459  1.00 38.73           O
TER
ATOM     28  O   HOH B   1      10.575   6.027   9.660  1.00 38.73           O
TER
ATOM     28  O   HOH C   2      15.926   5.414   2.947  1.00 38.73           O
TER
ATOM     28  O   HOH E   4      18.225  11.177   9.392  1.00 38.73           O
TER
ATOM     28  O   HOH F   5      19.097  10.731   7.772  1.00 38.73           O
TER
END
sC  CRYST1   16.960   19.455   19.841  90.00  90.00  90.00 P 1
ATOM     17  N   TYR A  20      12.397  11.404   6.631  1.00 23.81           N
ATOM     18  CA  TYR A  20      12.988  10.470   5.681  1.00 35.69           C
ATOM     19  C   TYR A  20      11.909   9.888   4.773  1.00 28.94           C
ATOM     20  O   TYR A  20      11.317  10.600   3.962  1.00 25.26           O
ATOM     21  CB  TYR A  20      13.716   9.345   6.422  1.00 33.37           C
ATOM     22  CG  TYR A  20      12.912   8.484   7.253  1.00 31.48           C
ATOM     23  CD1 TYR A  20      12.307   7.345   6.738  1.00 36.91           C
ATOM     24  CD2 TYR A  20      12.712   8.780   8.596  1.00 21.36           C
ATOM     25  CE1 TYR A  20      11.531   6.525   7.534  1.00 36.56           C
ATOM     26  CE2 TYR A  20      11.937   7.967   9.400  1.00 29.56           C
ATOM     27  CZ  TYR A  20      11.349   6.841   8.863  1.00 35.08           C
ATOM     28  OH  TYR A  20      10.575   6.027   9.660  1.00 38.73           O
TER
ATOM     28  O   HOH B   1      10.575   6.027   9.660  1.00 38.73           O
TER
ATOM     28  O   HOH C   2      15.926   5.414   2.947  1.00 38.73           O
TER
ATOM     28  O   HOH E   4      18.225  11.177   9.392  1.00 38.73           O
TER
ATOM     28  O   HOH F   5      19.097  10.731   7.772  1.00 38.73           O
TER
END
g      ð?gš™™™™™¹?c         C   sî  t  j j d d  d t ƒ } | j d d ƒ | j ƒ  } t  j j d d  d t ƒ } | j ƒ  } | j d | ƒ j ƒ  } | j	 d | ƒ }	 |	 j
 ƒ  |	 j ƒ  }
 | j d d ƒ } | j ƒ  } | j d d	 ƒ t j j ƒ  } t j j d
 | d t j j ƒ  d t j t j ƒ  ƒ d t d t d d  ƒ } | j j } | j ƒ  } | j ƒ  } | j d d ƒ t d |
 d | d |	 ƒ } t j j  d | j! d t" ƒ d t ƒ } t j# j$ j% d | d | d | d | j& ƒ } | j' d d ƒ | j( d d ƒ t) | j* ƒ  ƒ d g k s
t+ ‚ x| d  g D]q } t j# j$ j, j  d! | d
 | d" d d# |  d$ | d% | d& d  ƒ } H| j' d d' t- | ƒ ƒ H| j( d d ƒ qW| j j d d( ƒ | j. d) | j ƒ } d* G| GH| d+ k  sÌt+ ‚ t) | j* ƒ  ƒ g  k sêt+ ‚ d  S(,   Nt   source_infot   linest	   file_names
   answer.pdbt   d_mint   resolution_factort   column_root_labelt   FCmaps
   answer.mtzt   mon_lib_srvt   ener_libt   raw_recordst   strict_conflict_handlingt   force_symmetryt   logs   poor.pdbt   datat   miller_arrayt   crystal_griddingt   geometryt   show_energiest   normalizationt   pdb_hierarchyt   xray_structuret   target_map_objectt   geometry_restraints_managert   prefixt   startt
   map_cc_allg      ð?i    i   t   structure_monitort   map_cc_all_thresholdt	   use_slopet   use_torsion_searcht   use_rotamer_iteratort   torsion_search_local_steps   MC %ss   refined.pdbt   others   final:gìQ¸…ë¡?(/   t   iotbxt   pdbt   inputt   Nonet
   pdb_answert   write_pdb_filet   xray_structure_simplet   structure_factorst   f_calct   fft_mapt   apply_sigma_scalingt   real_map_unpaddedt   as_mtz_datasett
   mtz_objectt   writeR   t   servert   pdb_interpretationt   processR   R   t
   std_stringt   pdb_poort
   splitlinest   Truet   all_chain_proxiesR   R   t
   sites_cartR   t   mmtbxt
   restraintst   managerR   t   Falset
   refinementt
   real_spaceR   R   t   showt   show_residuest   listt   find_sidechain_clashest   AssertionErrort   fit_residuest   strt   mean_distance(   R    R!   R"   R   R   t   pdb_inpt
   xrs_answert   xrs_mapR-   R.   t
   target_mapt   mtz_datasetR2   R   t   processed_pdb_filet   pdb_hierarchy_poort   xrs_poort   sites_cart_poorR   t   grmt   smt   it   resultt   dist(    (    s\   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/refinement/real_space/tst_fit_residues_2.pyt   exercise@   sr    
			!		t   __main__R    R!   R"   s   Time: %6.4f(   t
   __future__R    t(   mmtbx.monomer_library.pdb_interpretationR=   t	   iotbx.mtzR%   t   cctbx.array_familyR   t   timeR   t   libtbxR   t   mmtbx.restraintst   mmtbx.refinement.real_spacet(   mmtbx.refinement.real_space.fit_residuesR)   R8   RY   t   __name__t   t0R:   (    (    (    s\   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/refinement/real_space/tst_fit_residues_2.pyt   <module>   s&   C