On Fri, 22 Feb 2008, Ulrich Baumann wrote:
Or use pointless on the INTEGRATE.HKL file (not XDS_ASCII.HKL) and then SCALA
-- we had one SAD case where this aided structure solution significantly,
just beware that the unit cell is not postrefined by the CORRECT step then.
I usually iterate the INTEGRATE and CORRECT steps until the values in
GXPARM.XDS converge. I couple of cycle are usually sufficient. With the
JOB-card set to "INTEGRATE CORRECT", this is easily done with a few shell
commands, e.g. to run 5 cycles:
for i in $(seq 5) ; do
mv GXPARM.XDS XPARM.XDS
xds_par
done
once you have gone through the whole process once. This would provide you
with postrefined cell parameters.
Tim
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
