Input Instructions for Program denzox
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c
c Robert H. Blessing
c Hauptman-Woodward Institute
c 73 High St.
c Buffalo, NY 14203-1196, USA
c Tel: 716-856-9600, ext. 335
c e-mail:  blessing@hwi.buffalo.edu
c
c From a concatenated set of "denzo.x" files either:
c (0) Get fully recorded reflections; or
c (1) Scale both fully and partially recorded reflections and sum the
c     scaled partials.
c

      Requires as input:
      (1) a "denzox.dat" control data file, and
      (2) a "frames.x" reflections file, which is a concatenated set of
          "Denzo.x" frames files, with the frames in the order in which
                                           ----------------------------
          they were measured.
          ------------------
          
      Writes a formatted, ascii output reflection file with the record
      structure:

      ih, ik, il, Fsq, sigmaFsq, iframe.
      
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      Input control data file "denzox.dat"
                              ============

      character title*80, file1*80, file2*80, filek*80

      1.  title (a)    Job title or crystal name.

      2.  itype (*)    itype = 0    Get fulls.
                               1    Scale fulls and partials, and 
                                    sum scaled partials.

      3.  filek (a)    Frames scale factors file name; conveniently
                       named "scalek.dat".

                       Omit record 3 if itype = 0.
                       ---------------------------

                       If itype = 1 and filek is left blank, then
                       default scale factors of unity for each frame are
                       assumed.

      4.  file1 (a)    Input reflections file name, i.e., the name of
                       the concatenated file of "Denzo.x" files;
                       conveniently named "frames.x".

      5.  file2 (a)    Output reflections file name; conveniently named
                       "data.fulls" or "data.total".

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      If the option (itype = 1) to scale and sum partially recorded
      reflections is chosen, the program expects to read a file name for
      a formatted, ascii "scalek.dat" file of frame scale factors with
      record structure:
      
      i, scalek(i), sigmak(i),
      
      where i is a frame serial number.
      
      If the scale factors file name record is blank, then default scale
      factors of unity for each frame are assumed.  In this case, the
      output reflection file can conveniently be named "data.fsump", and
      it can be used as an input file to the "sortav" program to fit by
      least-squares a set of interframe scale factors, which can be
      input along with the original "frames.x" file to a second run of
      the "denzox" program to scale full and partial reflections and sum
      the scaled partials.
      
      To apply the scale factors from a previous inter-subset scaling
      run of the program "sortav", the "scalek.dat" file is prepared by
      using an editor to cut out the fitted scale factors list from the
      "sortav.lp" output file.  The "scalek.dat" file is read under free
      format.

      Under the option (itype = 1) the output records for summed partial
      reflections record for "iframe" the nearest integer value for the
      intensity-weighted average frame number of the summed partial
      reflection components.

      The program also writes a formatted, ascii output file
      "denzox.lp", which summarizes some data statistics and data other
      than the reflection data from the "Denzo.x" files.  It is often
      convenient to rename the "denzox.lp" file to either "getfulls.lp"
      or "sumparts.lp" as notes for later reference.

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