Shell or python (v3) scripts for crystallographic works (mostly for XDS)
Most of the scripts require phenix installed (uses phenix.python)
| command | description |
|---|---|
| adxvx | adxv launcher for XDS-cbf files (read wavelength etc from XDS.INP in the same directory) |
| compare_XDS.INP | to see difference between two XDS.INP files |
| copy_free_R_flag.py | copy (and extend) R-free flag from other reflection file |
| create_free_R_flag.py | create R-free flag (with ccp4 or phenix/cns style) |
| xds2mtz.py | convert XDS file (XDS_ASCII.HKL or XSCALE output) to MTZ which contains all data (FP & IMEAN or F(+/-) & FP/DANO/ISYM & I(+/-)) |
| xds_beamcenter_search.py | simple script to perform grid search of beam center coordinates in IDXREF |
| xds_merge_framecbf.py | merge two FRAME.cbf of same image but with different crystal orientation to see two predictions with different colors (in adxv) |
| xds_plot_integrate.py | make a plot from INTEGRATE.LP, which can be opened with loggraph in CCP4 |
| xds_predict_mitai.py | make a prediction file (FRAME.cbf) for arbitrary frame number |
| xds_profile_mitai.py | make a 3D map file of 3D profiles from INTEGRATE.LP, which can be seen with PyMOL |
| xscale_simple.py | to easily run XSCALE to merge XDS files |
| load_xparm.py | PyMOL plugin to see crystal orientation visually from XPARM.XDS |
- make_adx.py
- mtzutil.py
- util.py
- xds.py
- xds_files.py
- xparm.py