A shellscript to run XDS with changing input parameters.
PIXIMUS is originally written for X-ray structure analysis of protein pseudo-single-crystal method. Diffractions from a protein pseudo-single-crystal are much different from those from a single crystal. In particular, when a degree of orientation is not high, popular methods for single crystals cannot integrate intensity of diffractions well. Many trial and error on selections of XDS input parameters are needed.
PIXIMUS automates:
- selection of input parameters
- output error list
- output lattice list
- filtering by lattice volume
- replacement of detector parameters
- output statistics list from CORRECT.LP
PIXIMUS is a makeshift and throwaway code for author's research and mainly for private use and for my co-workers. I don't plan to continue to improve this.
The name of PIXIMUS derives from Jpapanese. パラメータを色々変えながらXDSをいっぱい回してくれて嬉しいスクリプト: 略してPIXIMUS．It means "a shellscript to run XDS with changing many parameters to make you happy :-)".
- OS: linux (If you want to use in other OS, you need to modify some commands. e.g. sed => gsed)
- Python 3
- Python modules: numpy, texttable
- Create XDS_template.PIX refer to default one. This is just XDS.INP generated by generate_XDS.INP or by hand. It is useful to separate section for PIXIMUS such as default.
- Create INPPAR.PIX refer to default one. This is a CSV file. First row: name of input parameters, others: input parameters you want change.
- If you use -d option to replace detector parameters in XPARM.XDS, create DETECTPAR.PIX in inputs directry.
- Run PIXIMUS.
git clone.
MIT license.