stfact

NAME

     stfact  - calculate structure factors from a PDB file.

USAGE

     stfact pdbfile refllist output.phs [reslimit] [reslimit]

ENVIRONMENT

     The value of CRYSTAL must be set to the correct crystal  for
     the unit cell and space group (see xtalmgr(1)).

     If one limit is given, it is considered the minimum  resolu-
     tion;  if  two are given, then the data between them is used
     and if none are given all input reflections are  used.   The
     input  is  a  PDB  file  (.pdb) and a list of reflections in
     phase file format (.phs). The value of Fobs in the input  is
     passed  to  the  output  and  Fcalc  phi can have any value,
     including zero (but not blank). The output is  a  new  phase
     file  and will be on an absolute scale (i.e., Fobs is scaled
     to Fcalc) and is suitable for use in xfit  for  making  maps
     including omit maps.

DESCRIPTION

     This is a completely general  structure  factor  calculator.
     This is the same structure factor calculator as used in xfit
     and is atom based. Since this can be quite slow compared  to
     an FFT structure factor calculation this program is provided
     for doing the calculation offline (perhaps as the last  step
     in  a  command  file  of a refinement job). If you are using
     XPLOR, it is faster to calculate the structure factors using
     XPLOR's  FFT.  If  you use a command file, be sure to setenv
     CRYSTAL  (e.g.  setenv  CRYSTAL  miraclase)  before  running
     stfact.

VERSION

     Release 3.2 of XtalView

SEE ALSO

     xtalview(1), xfit(1), xtalmgr(1)