2,684
edits
Xdscc12: Difference between revisions
expand description
No edit summary |
(expand description) |
||
| Line 1: | Line 1: | ||
XDSCC12 is a program for generating delta-CC<sub>1/2</sub> values. | XDSCC12 is a program for generating delta-CC<sub>1/2</sub> values for XDS_ASCII.HKL, or for XSCALE.HKL containing several files of type XDS_ASCII.HKL after scaling in XSCALE (with MERGE=FALSE). | ||
The program can be downloaded for | 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]]. | ||
The program can be downloaded for [ftp://turn5.biologie.uni-konstanz.de/pub/xdscc12.rhel6.64 Linux 64bit] or [ftp://turn5.biologie.uni-konstanz.de/pub/xdscc12-mac Mac]. | |||
Usage (this text can be obtained with xdscc12 -h): | |||
<pre> | |||
usage: deltacc12 -dmin <lowres> -dmax <highres> -nbin <nbin> -mode <1 or 2> -<abcdeftwz> FILE_NAME | |||
dmax (default 999A), dmin (default 1A) and nbin (default 10) have the usual meanings. | |||
mode can be 1 (equal volumes of resolution shells) or 2 (increasing volumes; default). | |||
-t: total oscillation (degree) to batch fine-sliced frames into | |||
other options can be combined (e.g. -def), and switch the following off: | |||
-a: individual isomorphous summary values | |||
-b: individual (Fisher-transformed) delta-CC1/2 values | |||
-c: individual delta-CC1/2 reflection numbers | |||
-d: individual anomalous summary values | |||
-e: individual (Fisher-transformed) delta-CC1/2ano values | |||
-f: individual delta-CC1/2ano reflection numbers | |||
-w: weighting of intensities with their sigmas | |||
-z: Fisher transformation of delta-CC1/2 values | |||
</pre> | |||
The program output is terse but supposed to be self-explanatory. Part of it is most easily visualized via XDSGUI, however, that currently deals with the isomorphous signal of a batch of frames (width chosen with the -t option) relative to all data. | |||
For 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. | |||
All statistics are given for the isomorphous and the anomalous signal. | |||