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XDSAPP3 - Release notes

XDSAPP3 Version 1.0  (2021-03-01)

  • New code basis: Python 3.6+, PyQt5, Matplotlib.
  • Dectris Eiger detectors are supported (suffix ".h5"). To read Eiger data files, it is strongly recommended to use the XDS plugins dectris-neggia or durin-plugin (DLS) in combination with generate_XDS.INP. It is also possible to use the Dectris Python API or the converter eiger2cbf, but this is not recommended.
  • The setup file xdsenv.py has additional sections, performance parameters like number of cpus or processes can be pre-determined here. See comments in the file itself.
  • In the CORRECT plots tab, plots for I/SigI, CC1/2, R_meas, SigAno, AnoCor, and Completeness can be displayed with x-axis as "Resolution" or "1/R2", this can be chosen in the Preferences menu.
  • XDSAPP3 can be used in a command line mode without the dependencies on PyQt5 and Matplotlib (useful for integration in scripted data analysis).
  • New selection "CORRECT Completenes & Quality"  in the "Logfiles and pictures" tab, showing only the last table from the CORRECT run.
  • New Help menu in the GUI. 
  • The overall program stability has been improved.

XDSAPP2, XDSAPP1 Release Notes

Version 2.0  (07/05/2015)

  • Automated detection of anomalous signal and setting of "strict absorption correction" in CORRECT.
  • The fraction of R_free reflections has been changed: instead of 5%, the program now uses 5% if there are less than 42000 unique reflections in the data set, else a maximum 2100 reflections are flagged as R_free. It is checked that at least 1% of the total unique reflections are flagged to avoid later problems with phenix.refine.
  • You can now choose the location of the output directory.
  • In the refinement of the detector distance, the keyword POSITION has been added for compatibility with both old and new XDS versions.
  • If images are created using merge2cbf, it is possible to provide missing header information in a file EXP.INP (XDS format) in the images folder.
  • The overall program stability has been improved.


Version 1.02  (03/06/2014)

  • Hot fix for Pointless, necessary since CCP4-6.4.0 update 014.
  • Fixed output inconsistency between left column and summary tab of the GUI window.
  • Minor bugs corrected in relation with Pointless, XDS alien rejection and manual space group input for the command line version.

Version 1.01  (29/04/2014)

  • Ubuntu fix for compability with the default shell link.
  • Compability with newer generate_XDS.INP script from Kay Diederichs (version 22/04/2014).
  • Support for Rigaku (.osc) detectors (test data set kindly provided by Peter J. Stogios). Crysalis .pck files are now listed in the possible extensions (test data set kindly provided by Vito Calderone), but not supported by generate_XDS.INP. Unless you use a modified version of the script (at your own risk), XDSAPP will not be able to work with those files.
  • Four new fields have been added in the Settings tab to take into account different diffractometer geometries.

Version 1.0  (25/02/2014)

  • New graphical user interface using Python2.6 or higher & Qt4.
  • Use of the script generate_XDS.INP from Kay Diederichs to determine the data collection parameters automatically. No template is needed anymore.
  • Separation of processing and intensities analysis to avoid recalculations during "step-by-step" processing.
  • When loading already processed data sets, a summary of the previous results is shown in the summary tab and the values can be used for further processing.
  • The new button "Default parameters" in the "Settings" tab allows the internal deletion of parameters in case a new processing with different parameters is needed.
  • Fully automatic command line based data processing mode.

Version 0.21

  • Error for PILATUS 6M images with four digits fixed.
  • Image names can now consist of more than one dot (e. g. ab.cd.01_0001.img
  • Spacegroup determination in POINTLESS is now "symmetry-based" instead of "cell-based": space group 18 will always be P21212 irrespective of axis lengths and C2 will always be C2 (instead of I2 in case of an less oblique cell).

Version 0.2

The XDS release of March 15, 2012 replaced Rmrgd-F by a correlaction factor CC(1/2) between random half-datasets and changed the format for reporting SigAno and AnomalCorr in CORRECT.LP (see XDS Release Notes). Unfortunately, XDSAPP 0.1 can not deal with the new format of CORRECT.LP. XDSAPP 0.2 can handle the new format as well as the old one and generates a plot for CC(1/2) within the "CORRECT" tab if XDS Version March 15, 2012 is installed.