DIRDIF -FILE SYSTEM
The DIRDIF file system
DIRDIF writes a large number of files. Under the WinGX system the user is requested
at the end of each DIRDIF run whether these system files should be deleted. If DIRDIF works (which it usually does!), then this is a sensible option. The details of these files are:
- HKL : Formatted reflection data file (F values) - same as name.HKL
- SHELX Formatted reflection data file (F or F-squared values).
- CRYSIN Primary input crystal data.
The first time (or always?) when DIRDIF is called the WinGX program will read the file STRUCT.CIF (if it exists) and convert it into a CRYSIN file. Otherwise, DIRDIF will read the name.INS fi
- BINFO Binary reflection data.
MERBIN reads the HKL file (or SHELX file) and prepares the BINFO file to be used in the calculations.
- CRYSDA Extended crystal data.
Program CRYSDA reads the CRYSIN file and prepares the CRYSDA
file to be used in the calculations.
- ATMOD Atomic parameters of a molecular model in fractional or Cartesian
coordinates to be input in ORIENT.
The ATMOD file will be overwritten with the parameters of the
model in Cartesian coordinates.
- ATOMS Atomic parameters in fractional coordinates of the structure or
of a part of the structure, either as input or as output to the
various programs.
Input ATOMS files are overwritten with output atomic parameters
by the various programs, but input data are copied/appended to
the ATOLD file.
- ATOLD A collection of foregoing input ATOMS files used as archive.
- XYZN When the structure has been solved the output atomic parameters
are also given in SHELX format (fractional coordinates) for input
to SHELX L.S. refinement. In the WinGX system this is renamed to name.RES
- DIRDIF.LST File with a summary of results and comments
(output) to be inspected and (optionally) printed.
- DIRDIF1.LST Auxiliary output file with more (intermediate) results and
detailed comments; only to be inspected when DIRDIF.LST did not show
the complete structure and you want to see what went wrong.
- DDLOG File on which the system keeps some data on the subsequent DIRDIF
runs.