Dear all,
I received a couple of replies which I would like to summarise:
1) Fred Dyda (and Kay Diederichs in a personal email) pointed at generate_ADX
on the xds-wiki (http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Generate_adx)
The program is available as source code and compiles out of the box.
This program does exactly what I asked for: when the program is run in the XDS
processing directory, it creates, for every image file, a file with the suffix
.adx. When given to adxv as second input, it highlights the reflections (with
their centroids) on the frame. When clicked, the hkl values are provided.
@Kay: maybe this feature could be implemented in xdsgui, as all information is
already there in INTEGRATE.HKL?
2) George Sheldrick pointed at the reciprocal space plot in xprep. This
solution serves my purpose actually much better than what I was originally
looking for.
3) gpx2 available with autoPROC (https://www.globalphasing.com/autoproc/)
seems very promising. However, one of the preparative steps (simcal_predict)
refused to accept the short wavelength (0.02508A, I am looking at electron
diffraction data). Globalphasing are working on this and I look forward to
test the program.
4) Graeme Winter suggested DIALS (http://dials.lbl.gov/). However, dials does
not read PCK format - Graeme seems very interested in the electron diffraction
data and is working on this.
A note on PCK: I thought PCK was a well known image format, but it seems not.
It's a lossless compression format for diffraction data (about as good as
gzip, maybe better) and was used by XDS before its transition to CBF. The
source for reading and writing PCK is distributed with CCP4 (pack.c and
pack.h) and its a matter of cut and paste to implement the format.
Thank you very much for everybody's input, it was very helpful.
Best wishes,
Tim
On Tuesday, June 14, 2016 03:25:39 PM Tim Gruene wrote:
> Dear all,
>
> would anyone have a solution to visualise reflections along with their HKL-
> values from data integrated with XDS? The data format is PCK.
>
> I guess one could create .x-files and use adxv?
>
>
> Best wishes,
> Tim
> --
> --
> Paul Scherrer Institut
> Dr. Tim Gruene
> - persoenlich -
> OFLC/102
> CH-5232 Villigen PSI
> phone: +41 (0)56 310 5297
>
> GPG Key ID = A46BEE1A
--
--
Paul Scherrer Institut
Dr. Tim Gruene
- persoenlich -
OFLC/102
CH-5232 Villigen PSI
phone: +41 (0)56 310 5297
GPG Key ID = A46BEE1A
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