Age | Commit message (Collapse) | Author | |
---|---|---|---|
2021-02-17 | CrystFELIndexingOpts: tweak spacing | Thomas White | |
2021-02-17 | GUI: Use unified job notes routine for indexing | Thomas White | |
Like with merging, this makes the required job name more prominent. | |||
2021-02-17 | GUI: Use unified job notes routine for merge | Thomas White | |
This also moves the job name to outside the merging options GtkNoteBook, which seems much more logical. | |||
2021-02-17 | GUI: Generalise job notes page | Thomas White | |
2021-02-17 | GUI: Move ambigator options into a GtkNotebook | Thomas White | |
2021-02-16 | Add some comments | Thomas White | |
2021-02-16 | GUI: Add ambigator options | Thomas White | |
2021-02-16 | Add set_active() | Thomas White | |
2021-02-16 | CrystFELSymmetrySelector: Return NULL if no group selected | Thomas White | |
2021-02-15 | GUI: Complete the symmetry lookup table for export | Thomas White | |
2021-02-15 | Check that bad regions are actually within panel bounds | Thomas White | |
2021-02-12 | GUI: Put I+ and I- together in MTZ file | Thomas White | |
2021-02-12 | GUI: Remove separate mtz-bij option | Thomas White | |
2021-02-12 | GUI: Implement basic MTZ export | Thomas White | |
2021-02-12 | GUI: Add CCP4 libraries and hide MTZ export options if not found | Thomas White | |
2021-02-11 | GUI: Back out export reindex code | Thomas White | |
The reindexing is really going to create a whole world of pain. Even if we can make it work correctly, it still might come as a surprise to people when the exported data is indexed differently (e.g. to data exported to some other format). Let's just forget the whole thing, and refuse to export to formats which don't have a way to represent the data we have. Perhaps revisit this later if it becomes a big problem and we want to put in the effort required. | |||
2021-02-11 | GUI: Implement export to XDS_ASCII | Thomas White | |
2021-02-11 | GUI: Validation bits for data export | Thomas White | |
2021-02-11 | Move i_maybe_disable to GTK utils | Thomas White | |
2021-02-11 | GUI: Go straight to GtkFileChooser for data export | Thomas White | |
2021-02-10 | Update CMakeLists.txt | Thomas White | |
2021-02-10 | GUI: Sketch out data export window | Thomas White | |
2021-02-09 | GUI: Load/save FoM parameters | Thomas White | |
2021-02-09 | partialator: Improve error message | Thomas White | |
2021-02-09 | GUI: Add missing "--" | Thomas White | |
2021-02-09 | Track half-dataset split filenames through gui_merge_result | Thomas White | |
2021-02-09 | GUI: Load half-dataset splits and calculate "comparison" FoMs | Thomas White | |
2021-02-09 | Add fom_is_comparison() | Thomas White | |
2021-02-08 | GUI: Initial FoM calculation | Thomas White | |
2021-02-08 | Add find_merge_result_by_name() | Thomas White | |
2021-02-08 | Add fom_name() | Thomas White | |
2021-02-08 | Formatting | Thomas White | |
2021-02-08 | Expose fom_is_anomalous() | Thomas White | |
2021-02-05 | Documentation for new FoM API | Thomas White | |
2021-02-05 | Move fom_type_from_string out of API | Thomas White | |
If it's needed, we'll replace it with a better piece of API (...which doesn't abort the program in the event of a typo!) | |||
2021-02-05 | check_hkl: Remove standard deviation of intensity | Thomas White | |
It would've been difficult to calculate this in the new unified FoM API, and the figure is completely useless anyway. If you disagree with both of the above statements, please get in touch! | |||
2021-02-05 | check_hkl: Move "single-list" FoMs into API | Thomas White | |
Reasons for differences: 1. Resolution shells slightly different The binning calculation needs to take into account small rounding errors in the resolution calculation, when not using an explicit resolution range (--highres). The old version did this by taking a min/max resolution range slightly larger than the resolution of the data. The new version handles the rounding errors explicitly, so does not need this. 2. Number of reflections with infinite/invalid I/sigI values halved The number reported for this count was twice what it should have been, due to a bug in the old check_hkl. 3. Overall SNR is different When the above warning message applies, the old version still allowed the reflections with invalid I/sigI values to contribute to the denominator of the mean SNR calculation. The new version does not include them in the SNR calculation at all. Note that the reflections contribute to the other figures of merit unless otherwise stated. 4. Standard deviation of intensity is not calculated It would've been a lot of work to include this in the new version, and it's a totally useless number. If you disagree, please get in touch! | |||
2021-01-28 | Stream: Use separate DataTemplate for reading and writing | Thomas White | |
This solves a tricky conceptual issue: Stream owns the DataTemplate when it's reading (because it came from the stream headers), but not when writing (when it's provided to us). | |||
2021-01-28 | compare_hkl: Remove unused variables | Thomas White | |
2021-01-27 | GUI: Avoid warning when there are no results in the project file | 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 | |
2021-01-27 | stream_close: Free the DataTemplate | Thomas White | |
2021-01-27 | image_free: Also free the spectrum | Thomas White | |
2021-01-27 | DataTemplate: fix some small memory leaks | Thomas White | |
2021-01-22 | compare_hkl: Remove --intensity-shells | Thomas White | |
No-one uses it, it doubles the complexity of the code, and the manual even warns not to use it. | |||
2021-01-22 | Remove selection of reflections for FoM to libcrystfel | Thomas White | |
2021-01-22 | Improve names for FoM API | Thomas White | |
2021-01-22 | Move figure of merit calculation into libcrystfel | Thomas White | |
2021-01-22 | GUI: Set default values for FoM parameters | Thomas White | |