FAQ XDSAPP

Features

Which operating systems are supported by XDSAPP?

We tested the installation of XDSAPP successfully on:

  • Scientific Linux  6.3
  • Ubuntu 16.04, 14.04 & 12.04
  • openSUSE 13.1
  • Mac OS 10.11 (El Capitan), 10.10 (Yosemite) & 10.9 (Maverick)

Which detectors are supported by XDSAPP?

XDSAPP uses the script generate_XDS.INP by Kay Diederichs (revision 0.50) to create the XDS.INP input files for XDS. In principle, all detectors supported by this script could be used with XDSAPP. At the moment, only images with the extensions .img, .cbf, .marccd, .mccd and .osc are available. It is possible to load .pck files, but those are not currently supported by generate_XDS.INP. Unless you modify the script yourself, processing .pck files with XDSAPP will fail.

Can I process Eiger data sets with XDSAPP?

You can, provided that you convert the .h5 files into .cbf files before. Several tools are available for this purpose: H5ToDxs from Dectris (after registration, only for Linux), eiger2cbf from Takanori Nakane (for Linux and Mac), or hdf2mini-cbf from GlobalPhasing (requires autoProc license).

A beta test version of XDSAPP allowing processing of Eiger data sets is available upon request.

What are the criteria for the detection of anomalous signal?

Per default, the value UNKNOWN is used in the Settings tab for Friedel's law. After the first integration run in P1, CORRECT is run with FRIEDEL=FALSE and XDSAPP investigates the CORRECT.LP file to check the anomalous signal.

The anomalous resolution is estimated from the resolution shell for which the anomalous signal is at least 1.2 and the anomalous correlation is significantly greater than 30%.

  • if there are more than three resolution shells with anomalous signal, FRIEDEL=FALSE,
  • for three anomalous shells, the sum of the anomalous signal must be at least 3.7 and the sum of anomalous correlations 100% for FRIEDEL=FALSE,
  • for two anomalous shells, the sum of the anomalous signal must be at least 2.7 and the sum of anomalous correlations 80%,
  • for one anomalous shell, the anomalous signal must be at least 1.5 and the anomalous correlation 50%.

If FRIEDEL=FALSE, the strict absorption correction in CORRECT is set to TRUE if at least one of the three χ2 values at the beginning of CORRECT.LP is higher than 1.5.

By using TRUE or FALSE in the Settings tab, no check for anomalous signal will be made.

Installation

ImportError: No module named PyQt4.QtGui

If this error occurs when starting XDSAPP, you're missing the Qt4 bindings for Python. See the installation instructions.

ImportError: No module named Qwt5

If this error occurs when starting XDSAPP, you're missing the Qwt5 package. See the installation instructions.

Customizing XDSAPP

Can I change the location of the output folder for XDSAPP?

Per default, the GUI version of XDSAPP writes the results in the subfolder xdsapp created within the folder containing your images.

In the Settings tab, you can choose another output folder, either before or after loading a data set, or even between processing steps. If you change the output folder between processing steps, all files in the current output folder will be copied to the new one before further processing. No output file will be deleted.