|X-GEN Manual, Section 5||XASCA (ascii SCALEPACK-style output)||File Formats|
XASCA is an ascii file written in the style of the SCALEPACK ".sca" file, with the Friedel-separated merged. This file is output from the "makemu" and "scalem" applications of X-GEN. It is always written out along with the file XSCA, which is a SCALEPACK-style output file with the Friedel-mates merged. The format of a reflection line in the XASCA file is:
h k l I+ sigma(I+) I- sigma(I-)in format " %3d %3d %3d %7.1f %7.1f %7.1f %7.1f"
The file begins with a three-line header. The first line contains a 1 and the second contains the flag value -985, both in format %5d. The third line contains the unit cell and the spacegroup in the following style:
a b c alpha beta gamma spgrpin format " %9.3f %9.3f %9.3f %9.3f %9.3f %4s",
Accordingly the first four lines in a typical file look like
1 -985 111.268 111.268 176.543 90.000 90.000 120.000 p31 0 2 5 260.6 7.4and after additional lines showing only centric reflections, the acentrics look like
1 9 20 58.7 29.7 78.3 32.3 1 9 21 2928.6 39.7 3035.0 39.5
Reflections will normally be sorted with L varying fastest, K second-fastest, and H slowest, except in monoclinic spacegroups, where K will vary slowest. In spacegroups where negative indices can appear, the sign flips will be considered as an even faster variation. Thus in a monoclinic spacegroup, (1,2,-5) will follow (1,2,5), and (1,2,6) will follow (1,2,-5).
|Written from:||scalem and makemu.|
|Edited in:||Ordinary text editors|
|Read in:||External packages, too numerous to mention.|
Report bugs to Andy Howard at email@example.com or 312-567-5881.