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 may be called with two parameters which define the resolution range of data to be read from a file written by CORRECT or XSCALE (usually XDS_ASCII.HKL). As the output is long, it should be called as

xdsstat > XDSSTAT.LP

This will probably soon be changed to the XDS style.

Features

Tables

• statistics (R-factors, misfits, unique reflections, correlation ...) for each frame. These lines end with " L" which may be used for grepping these lines from XDSSTAT.LP.
• 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 these lines from XDSSTAT.LP.

Images

The following quantities mapped onto the detector surface:

• misfits.pck: outliers identified in CORRECT. Useful to identify ice rings.
• rf.pck: R-factor
• anom.pck: anomalous signal
• scales.pck: scale factors between symmetry-related reflections
• 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

For now please send email to Kay dot Diederichs at uni-konstanz dot de. The binary program will soon be put on my webpages.

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.