Age | Commit message (Collapse) | Author | |
---|---|---|---|
2021-02-09 | partialator: Improve error message | Thomas White | |
2021-01-27 | partialator/reflist: Propagate calloc NULL return | Thomas White | |
This prevents an out-of-memory situation (due to ulimit) from manifesting as a segfault. | |||
2021-01-27 | partialator: Fix (big) memory leaks | Thomas White | |
2021-01-06 | partialator: Reject crystals with obviously too large profile radii | Thomas White | |
The criterion for "too large" is 20% of the 1/d value for the lowest reflection which is not systematically absent according to the centering. A profile radius larger than the 1/d value for a reflection will crash the xsphere partiality model, and some visualisation shows that this is a clearly non-physical situation. The profile radius shouldn't be anywhere near the inter-Bragg spacing for reasonable data. However, feedback shows that this is happening quite often in real data, probably due to bad indexing. | |||
2020-12-04 | Formatting | Thomas White | |
2020-12-02 | partialator: Work with multiple input streams | Thomas White | |
2020-10-27 | partialator: Don't copy detgeom | Thomas White | |
Detector geometry is not used for scaling/post-refinement | |||
2020-08-19 | Remove STREAM_UNITCELL and STREAM_CRYSTALS | Thomas White | |
These flags weren't orthogonal at all, which was turning some routines into spaghetti-code. It's still possible to avoid read/write of peak lists, reflection data or image data. But that's it. | |||
2020-08-19 | Make Stream responsible for its own DataTemplate | Thomas White | |
It makes no sense for a different DataTemplate to be used for every frame in a stream. And this way makes everything much easier for users ot the API. | |||
2020-07-30 | partialator: Fix deep copy of image structure | Thomas White | |
2020-07-29 | New way of injecting version information | Thomas White | |
Also, this fixes some incorrect headers and adds --version flags to programs which didn't yet have them. | |||
2020-07-29 | partialator/process_hkl: Use geometry | Thomas White | |
2020-07-29 | partialator/process_hkl: Fix stream reading logic | Thomas White | |
2020-07-29 | Remove events.c, part 2 | Thomas White | |
New event parsing, done at the last minute in image-hdf5.c | |||
2020-07-29 | Convert partialator to new Stream API | Thomas White | |
2020-07-29 | Remove references to old headers | Thomas White | |
2020-07-29 | Convert stream to DataTemplate | Thomas White | |
2020-07-29 | Get rid of imagefile_field_list and stuff_from_stream | Thomas White | |
The only place this is used is in geoptimiser, to get the average_camera_length, itself a very bad solution. | |||
2020-07-29 | Port indexamajig to new API, part I | Thomas White | |
2020-01-10 | Mass update of copyright dates | Thomas White | |
2019-11-15 | Add partiality model GGPM | Wolfgang Brehm | |
2019-09-05 | partialator: Correct polarisation after update_predictions() | Thomas White | |
Polarisation correction needs kpred values. | |||
2019-09-05 | Allow the polarsation correction to be completely disabled | Thomas White | |
2019-09-02 | Don't need separate wavelength for polarisation correction | Thomas White | |
Can use kpred | |||
2019-09-02 | process_hkl,partialator: Allow arbitrary direction and degree of polarisation | Thomas White | |
2019-07-17 | partialator: Add "offset" model (Ewald sphere offset assuming monochromatic ↵ | Thomas White | |
beam) | |||
2019-07-17 | partialator: Allow refinement of any partiality model | Thomas White | |
2019-07-17 | partialator: Use Spectrum API | Thomas White | |
2019-07-17 | partialator: WIP on new minimiser | Thomas White | |
2019-07-17 | partialator: Only strong reflections in specgraph, and remove resolution ↵ | Thomas White | |
limit for pgraph Rationale for pgraph: the viewer already has a resolution selector. | |||
2019-07-17 | Allow correct_reflection() to correct anything, not just intensities | Thomas White | |
2019-06-21 | partialator: Add --force-lambda | Thomas White | |
2019-06-21 | partialator: Progress bar for logs/grid scans | Thomas White | |
2019-06-19 | partialator: With --no-free, still show non-free residuals for crystals with ↵ | Thomas White | |
too few free reflections | |||
2019-06-05 | partialator: Parallelise deltaCChalf calculation | Thomas White | |
2019-03-01 | partialator: Avoid double-free of stuff_from_stream and filename | Thomas White | |
2019-01-29 | Fix some compiler warnings about string handling | Thomas White | |
2019-01-28 | partialator: Fix incorrect free(audit_info) | Thomas White | |
2019-01-28 | partialator: Fix multiple memory leaks | Thomas White | |
2019-01-28 | partialator: Fix a small typo | Thomas White | |
2018-11-30 | Factorise correction of intensity for G, B, p and L | Thomas White | |
There were no fewer than 8 different places in the code where these factors needed to be applied. They all need to agree on conventions such as whether the intensities in the pattern should be multiplied or divided by G to "correct" them. They were not. This commit reduces the number of places to three: one function (actually two functions, so that the value before partiality can also be calculated consistently), plus log_residual and scale_one_crystal, where slightly different logarithmic versions are used instead. | |||
2018-11-22 | Count crystals with no reflections in various FoMs | Thomas White | |
This is the most common cause of NaN residuals, so it seems better to report that there weren't enough reflections than to report a NaN. | |||
2018-11-14 | Merge branch 'tom/logmerge' | Thomas White | |
2018-09-10 | Make sure reflection contribution list gets freed | Thomas White | |
2018-09-07 | partialator: Add option to disable deltaCChalf | Thomas White | |
2018-07-27 | partialator: Complain about NaN residuals | Thomas White | |
2018-07-27 | partialator: Report number of crystals used in residuals | Thomas White | |
2018-07-27 | partialator: More improvements to pr-log logic | Thomas White | |
2018-07-27 | partialator: Also generate logs when not doing post-refinement | Thomas White | |
2018-07-26 | partialator: Add --min-res | Thomas White | |