SHELXS Manual-Organisation

Program and file organization

In the WinGX system, SHELXS is started by selected the Solve[SHELXS] menu item. If a previous SHELXS.INS file is found, the user is prompted as to whether to use this file. If the user selects NO (or if no previous SHELXS.INS file is found ) a Dialog box opens. If a SHELXS.LST file exists from a previous job, the user may change the parameter values and start again. Otherwise either a default run direct methods or a Patterson interpretation must be chosen. If SHELXS is started from the Model[PRELIM[AUTO-START]] menu item, the first run is always a default direct methods run.

The file SHELXS.INS -file contains instructions, crystal and atom data etc. It will usually be necessary to prepare a name.HKL file as well which contains the reflection data; the format of this file (3I4,2F8.2) is the same as for all versions of SHELX. This file should be terminated by a record with all items zero. The reflection order is unimportant. This .HKL file is read each time the program is run. SHELXS requires a single set of input data, and ignores batch numbers, direction cosines or wavelengths if they are present at the end of each record in the name.HKL file.

A brief summary of the progress of the structure solution appears on the console, and a full listing is written to a file SHELXS.LST, which can be printed or examined with a text editor. After structure solution a file name.RES is written; this contains crystal data etc. as in the name.INS file, followed by potential atoms. It may be copied or edited to name.INS for structure refinement using SHELXL or partial structure expansion with SHELXS