Commands and their use

In the WinGX implementation a starting command file, called name.SIR is automatically created. If the default run fails, then it may be necessary to edit this file manually, and then rerun SIR92 again.

SIR92 recognizes the following commands:

      %INITIALIZE        initialize the direct access file
                         (to override previous results and data)
      %DATA              Data input routine
      %NORMAL            normalization routine
      %SEMINV            seminvariants routine
      %INVARIANTS        invariants routine
      %PHASE             converge-tangent routine
      %FOURIER           Fourier/Least-Squares routine
      %EXPORT
      %END               end of the input file
      %PATTERSON
 
      %JOB               a caption is printed in the output
      %CONTINUE          the  program  runs  in  default conditions
                         from the last given command up to the end
      %STRUCTURE string  this command is used to  specify the  name
                         of  the  structure  to  investigate.   The
                         program creates  the  name  of  the  files
                         needed by adding the appropriate extension
                         to the structure name. The file names are:
                            string.bin - direct access file
                            string.out - final coordinates file
                            string.plt - file for graphics
                         If this command  is  not  used   the  default
                         string "struct" (instead of the name  of  the
                         structure) is used to create file names.
      %WINDOW [ x y ]    graphic window is required.  Optionally
                         it is possible  to  increase  the  dimensions
                         using x and y. Default values are 720,500.
      %NOWINDOW          graphic window is suppressed
      %RESTART           Fourier/Least-Squares restart routine

All commands and directives are in free format (between columns 1-80) and are case independent. Only the first four characters are significant.

The keywords can start in any position.If the first non-blank character is >, then the record is interpretated as a comment. SIR92 preserves intermediate results. For example, if invariant estimates have been already obtained during a previous run of SIR92, in a new run the commands

      %INVARIANTS  

Commands can be given in any order, with the following conditions:

            - first routine  used  must  be  DATA, if it has not be
              used in a previous run;
            - INVARIANTS and SEMINV routines have no meaning if the
              diffraction moduli are not normalized;
            - PHASE routine has no meaning if no triplets have been
              calculated;
            - FOURIER routine cannot run before PHASE routine.
            - PSEUDO  and  PARTIAL  directives  require  their  own
              normalization. If one does not wish to use PSEUDO  or
              PARTIAL information, then SIR92 must be restarted from
              %DATA command.

            - cell parameters
            - cell content
            - space group symbol
            - reflections 

The following limitations hold for commands and directives:

            - PTEN cannot be used if the directive PSEUDO is on
            - SEMINV cannot be requested if PSEUDO is on
            - if PARTIAL is on, PSEUDO and RANDOM cannot be used
            - the directive SYMBOLS is of no use if RANDOM is on
            - PARTIAL and GENER are not compatible
            - PATTERSON followed by CONTINUE is not permitted