2,684
edits
Xdscc12: Difference between revisions
no edit summary
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
XDSCC12 is a program for generating [[CC1/2|delta-CC<sub>1/2</sub>]] and delta-CC<sub>1/2</sub> | XDSCC12 is a program for generating [[CC1/2|delta-CC<sub>1/2</sub>]] and delta-CC<sub>1/2-ano</sub> values for XDS_ASCII.HKL (written by [[XDS]]), or for XSCALE.HKL containing several files of type XDS_ASCII.HKL after scaling in [[XSCALE]] (with MERGE=FALSE). | ||
It implements the method described in Assmann, Brehm and Diederichs (2016) Identification of rogue datasets in serial crystallography. J. Appl. Cryst. 49, 1021 [http://journals.iucr.org/j/issues/2016/03/00/zw5005/zw5005.pdf], and it does this not only for the individual datasets in XSCALE.HKL, but also for individual frames, or groups of frames, of a single dataset collected with the rotation method and processed by [[XDS]]. | It implements the method described in Assmann, Brehm and Diederichs (2016) Identification of rogue datasets in serial crystallography. J. Appl. Cryst. 49, 1021 [http://journals.iucr.org/j/issues/2016/03/00/zw5005/zw5005.pdf], and it does this not only for the individual datasets in XSCALE.HKL, but also for individual frames, or groups of frames, of a single dataset collected with the rotation method and processed by [[XDS]]. | ||
| Line 30: | Line 30: | ||
</pre> | </pre> | ||
The program output is terse but supposed to be self-explanatory. | The program output in the terminal window is terse but supposed to be self-explanatory; it can (and most often should) be saved or re-directed to a file. | ||
xdscc12 ... > xdscc12.log # or xdscc12 ... | tee xdscc12.log | |||
If xdscc12 is used with XDS_ASCII.HKL, the isomorphous delta-CC<sub>1/2</sub> of a batch of frames (width chosen with the -t option) relative to all data is most easily visualized via [[XDSGUI]] (Statistics tab); the delta-CC<sub>1/2-ano</sub> may be plotted with e.g. gnuplot after grepping the relevant lines from the output. | |||
If xdscc12 is used with a XSCALE.HKL generated from multiple datasets, the output lines show the contribution of each dataset toward the total CC<sub>1/2</sub>. Negative numbers indicate a worsening of the overall signal. In this case, the program writes a file called XSCALE.INP.rename_me which shows statistics of delta-CC<sub>1/2</sub> and delta-CC<sub>1/2-ano</sub> values, and has a sorted list on INPUT_FILEs - the first one provides the best data set, and the last one is the worst one. This XSCALE.INP.rename_me can then be edited (i.e. deleting a few data sets with very negative delta-CC<sub>1/2</sub>), and renamed to XSCALE.INP. | |||
Statistics are given (in resolution shells) for the isomorphous and the anomalous signal. | Statistics are given (in resolution shells) for the isomorphous and the anomalous signal. | ||