Xdsstat
XDSSTAT is a home-brewn program that prints various statistics (that are not available from XDS itself) in the form of tables and images.
Usage
The program reads from a file written by CORRECT or XSCALE (default: XDS_ASCII.HKL). Before using the program, you have to set up a CCP4 environment, because it uses the CCP4 routines and files.
As the output is long, it should be called as
xdsstat > XDSSTAT.LP
This will probably soon be changed to the XDS style.
The program may be called with two parameters which define the resolution range of data to be read:
xdsstat 20 3 > XDSSTAT.LP
Features
Tables
- statistics: for each frame: # reflections, # misfits, I, sigma(I), I/sigma(I), fraction of reflections observed, correlation with standard profiles, R_meas and # reflections used for R_meas, # unique reflections which only occur on this frame and would thus be lost if this frame were deleted from the dataset. These lines end with " L" which may be used for "grepping" them from XDSSTAT.LP:
grep ' L$' XDSSTAT.LP > L
- R-factors as a function of frame number difference (R[math]\displaystyle{ _d }[/math] , see Diederichs K. (2006) Some aspects of quantitative analysis and correction of radiation damage. Acta Cryst D62, 96-101). These lines end with " DIFFERENCE" which may be used for "grepping" them from XDSSTAT.LP:
grep DIFFERENCE XDSSTAT.LP > D
Images
The following quantities mapped onto the detector surface:
- misfits.pck: outliers identified in CORRECT. Useful e.g. to identify ice rings.
- rf.pck: R-factor (very interesting)
- anom.pck: anomalous signal (very interesting)
- scales.pck: scale factors between symmetry-related reflections (very interesting)
- nobs.pck: observed reflections (not very interesting)
- rlps.pck: reciprocal lorentz factor (not very interesting)
These images are in the .pck format and may be visualized by VIEW.
Availability
The binary program is at [1]; a statically linked version is [2].
I (Kay dot Diederichs at uni-konstanz dot de) appreciate feedback.
The source code is in Fortran90 and requires a Fortran90-compiled CCP4 library, so few people are currently in a position to compile and link the program. I might opensource it someday, but preferably as part of the XDS distribution.