XDSGUI: Difference between revisions

Thus, one starts with the choice of the processing directory ("Projects" tab), and then advances to the "Frame" tab to display a raw dataframe or a .cbf file written by XDS or a .pck file written by XDSSTAT. Within the "Frame" tab, XDS.INP may be generated; for this to work, a raw dataframe has to be displayed. While still in the "Frame" tab, untrusted (shaded) areas may be marked with the mouse which will write the appropriate lines to XDS.INP; ORGX ORGY may be corrected if necessary, and the INCLUDE_RESOLUTION_RANGE, EXCLUDE_RESOLUTION_RANGE and TRUSTED_REGION adjusted as required. The latter operations are interactive in the sense that the user modifies the values in the XDS.INP tab, and then checks the result in the Frame tab. In other words, the user moves back and forth between the Frame and the XDS.INP tab.

After finally moving to the XDS.INP tab, other parameters can be adjusted by the user, and finally XDS may be run by clicking a button. The resulting output files from XDS will then be displayed in the next tabs.  

After finishing this first round of processing, the TOOLS tab may be used, which - among other things - offers those three options that I found most useful to optimize the data processing. After choosing (by mouse click) one of these three options, the user should go back to the XDS.INP tab, specify JOBS=DEFPIX INTEGRATE CORRECT, and run XDS again. Ideally, each of the three options should be tried separately, and its effect should be compared with the previous processing to verify that it ''really'' improved the processed data - use [[ISa]] to decide whether the processing has improved! Those options that improve ISa can then be used in combination.

After CORRECT, the data may be analyzed with XDSSTAT, and the resulting XDS_ASCII.HKL may be converted to e.g. MTZ, using the XDSCONV tab.