ó
±™xTc           @   s�   d  d l  m Z d  d l Z d  d l Z d  d l m Z d  d l Z d Z	 d Z
 d „  Z e j d „ Z e d k r‹ e d	 e j d
 ƒ n  d S(   iÿÿÿÿ(   t   divisionN(   t   Sorrys…   phenix.f000: Given PDB file estimate F(0,0,0)

How to run:
  phenix.f000 model.pdb
  phenix.f000 model.pdb mean_solvent_density=0.44
s)   
mean_solvent_density=0.35
  .type=float
c           C   s   t  j j t ƒ S(   N(   t   iotbxt   philt   parset   master_params_str(    (    (    sE   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/command_line/f000.pyt   master_params   s    c         C   s#  | d d IJ| t  IJ| d d IJt j j d |  d t ƒ  ƒ } | j } t | ƒ d k rn t d ƒ ‚ n  t j	 j
 d | d ƒ j ƒ  } | j j ƒ  j } t j j d	 | d
 | ƒ } t d | j ƒ j ƒ  } t d | ƒ j ƒ  } t d | j ƒ j ƒ  }	 d }
 | |
 | | |	 f IJd  S(   Nt   -iO   t   argsR   i   s   One PDB file is expected.t	   file_namei    t   xray_structuret   mean_solvent_densitys   %-13.3fs   %-6.3fsL   
Estimate of F(0,0,0)=%s given mean bulk-solvent density %s and fraction %s
(   t   legendt   mmtbxt   utilst   process_command_line_argsR   t   pdb_file_namest   lenR   R   t   pdbt   inputt   xray_structure_simplet   paramst   extractR   t   f_000t   strt   stript   solvent_fraction(   R   t   logt   inputst
   file_namest   xrst   msdR   t	   f_000_strt   msd_strt   sf_strt   msg(    (    sE   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/command_line/f000.pyt   run   s"    
	 	t   __main__R   i   (   t
   __future__R    t   syst	   iotbx.pdbR   t   libtbx.utilsR   t   mmtbx.utilsR   R   R   R   t   stdoutR$   t   __name__t   argv(    (    (    sE   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/mmtbx/command_line/f000.pyt   <module>   s   	