Thank you, Florian! That did it. This should be included in the docs.
Engin
On 07/25/2011 01:23 PM, Florian Schmitzberger wrote:
Hi Engin,
I encountered the same issue a couple of months ago. As I understand,
the REMOVE.HKL file will only be used if you specify the spacegroup
and unit cell in the XDS.INP file.
Cheers,
Florian
On Jul 25, 2011, at 1:14 PM, Engin Özkan wrote:
Hi all,
After about a year of not working with XDS, I was a little surprised
to see that adding a REMOVE.HKL file to the current directory and
running CORRECT does not remove outliers. I still see the same
reflections reported at the end of my new CORRECT.LP file and I have
grepped the XDS_ASCII.HKL file to observe, to my dismay, that the
"removed" are still present. Since I do not see this reported and
this must be a daily used option by many of you out there, I am
guessing that I must be doing something wrong, but it escapes me.
For my and anybody else's sanity, here is my REMOVE.HKL file:
$ more REMOVE.HKL
21 15 -17 2.10 963.70 0.1638E+06 0.9804E+04 "alien"
3 9 -27 2.17 58.11 0.2972E+04 0.1788E+03 "alien"
3 11 -26 2.17 32.12 0.1643E+04 0.1002E+03 "alien"
25 9 -20 2.04 11.89 0.3647E+03 0.1498E+02 "alien"
2 4 -33 1.87 10.88 0.1215E+03 0.8789E+01 "alien"
13 9 -19 2.71 10.69 0.1397E+04 0.4445E+02 "alien"
17 7 -29 1.99 10.65 0.2353E+03 0.1573E+02 "alien"
16 14 -29 1.83 10.58 0.8817E+02 0.9706E+01 "alien"
18 12 -28 1.90 10.16 0.1566E+03 0.1325E+02 "alien"
I am using the most recently updated version of xds on a Scientific
Linux 6.0 (64-bit) machine.
Hey, I just figured out that using the December 6, 2010 version
installed back in January on a different 64-bit linux machine, the
REMOVE.HKL file was successfully used. So this may be a problem with
the recent bug-fix update (which we have through SBGrid).
All clues, hits, pointers are appreciated.
Best,
Engin
