|X-GEN Manual, Section 5||XSHEL (Sheldrick-input format)||File Formats|
XSHEL is an ascii file containing merged intensity information, written in a format that should be readable into George Sheldrick's programs XPREP and SHELXn (where n is any upper-case letter, practically). X-GEN's scalem and makemu functionalities write this format, along with several other formats. One can also generate data in this format directly from a UREFLS file using the specialized X-GEN application "utos"; in this case, the raw (non-scaled, non-merged) reflections will be output.
The XSHEL file has no header: it simply contains a list of reflections in the form
h k l I sigma batchnoin format " %3d %3d %3d %8.2f %8.2f %3d". batchno is ordinarily 1, unless the user of makemu, scalem, or utos specifies otherwise.
A typical beginning of one of these files looks like
0 2 5 260.56 7.39 1 0 -2 -5 240.10 8.04 1 0 2 6 561.55 14.14 1 0 -2 -6 564.00 14.21 1
|Written from:||scalem, makemu, and utos.|
|Read in:||XPREP, SHELXD, etc.|
Report bugs to Andy Howard at email@example.com or 312-567-5881.