XDSGUI: Difference between revisions

XDSGUI (view source)

Revision as of 11:07, 28 April 2018

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→‎Limitations

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 == Limitations ==
-* The program depends on [[generate_XDS.INP]] to interpret the header of the frames, so is currently limited to Dectris (Pilatus), ADSC (Quantum), Rigaku (several types), MAR (CCD and image plate) detectors, and the Bruker PHOTON II. Other detectors need some values to be manually filled into XDS.INP - the relevant places are marked with XXX. These are detector properties (type, pixel size and number, min and max counts in a pixel), and experimental parameters like oscillation range, wavelength, distance, and direct beam position (or rather: point of detector that is closest to the crystal). For fine-tuning of detector parameters, see the [http://xds.mpimf-heidelberg.mpg.de/html_doc/xds_prepare.html detector-specific templates].
+* The program depends on [[generate_XDS.INP]] to interpret the header of the frames, so is currently limited to Dectris (Pilatus, Eiger), ADSC (Quantum), Rigaku (several types), MAR (CCD and image plate) detectors, and the Bruker PHOTON II. Other detectors need some values to be manually filled into XDS.INP - the relevant places are marked with XXX. These are detector properties (type, pixel size and number, min and max counts in a pixel), and experimental parameters like ROTATION_AXIS, OSCILLATION_RANGE, X-RAY_WAVELENGTH, DETECTOR_DISTANCE, and XORG, YORG. For fine-tuning of detector parameters, see the [http://xds.mpimf-heidelberg.mpg.de/html_doc/xds_prepare.html detector-specific templates].
-* The authors of [[generate_XDS.INP]] have made a "best effort" to provide a XDS.INP that results in the correct sign of the anomalous signal. In the case of one detector type (internally called Rigaku SMV) this requires reversal of one detector axis, and a negative DETECTOR_DISTANCE, as is found in some of the [http://xds.mpimf-heidelberg.mpg.de/html_doc/xds_prepare.html detector-specific templates]. '''For an unusual or unknown detector setup, the correct sign of the anomalous signal needs to be established and verified e.g. with a good dataset from a test crystal that has a significant anomalous signal.''' The authors do not take any responsibility for problems arising from incorrect sign of the anomalous signal, nor - obviously! - for any other mischief arising in or from data processing.
-* At some beamlines, the ROTATION_AXIS should be -1 0 0 ("backwards") instead of the usual 1 0 0 ("horizontal"), or even 0 1 0 ("vertical") like at one of the PETRA Hamburg BLs, or even 0 -1 0 (vertical and backwards) like for some measurements at Diamond's ID24. We have no exhaustive list of these beamlines, and the frame headers ususally do not have this information, so the default chosen by [[generate_XDS.INP]] may be wrong and need manual correction.
 * The display of large frames in the FRAME tab may be slow over the network.
-* Eiger data may be processed like this: a) run <code>generate_XDS.INP /path/to/XXX_master.h5</code> in an empty directory, to produce XDS.INP. b) start XDSGUI in the same directory (or navigate there, from its ''Projects'' tab) c) you will not be able to use the ''Frame'' tab for looking at the raw data, but you could use the tab to look at FRAME.cbf or other XDS-produced images. d) you should use/check/modify XDS.INP as usual; all the other tabs work normally.
 * The green INCLUDE_RESOLUTION and red semi-transparent EXCLUDE_RESOLUTION_RANGE circles in the Frame tab as well as all resolution values in the Frame and IDXREF tabs are calculated from values in XDS.INP (rather than from the refined values in XPARM.XDS, which XDS uses). For the (curved) Pilatus 12M, the calculations in XDSGUI do not give the correct results.