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2021-02-11GUI: Go straight to GtkFileChooser for data exportThomas White
2021-02-10GUI: Sketch out data export windowThomas White
2021-02-09GUI: Load/save FoM parametersThomas White
2021-02-09partialator: Improve error messageThomas White
2021-02-09GUI: Add missing "--"Thomas White
2021-02-09Track half-dataset split filenames through gui_merge_resultThomas White
2021-02-09GUI: Load half-dataset splits and calculate "comparison" FoMsThomas White
2021-02-09Add fom_is_comparison()Thomas White
2021-02-08GUI: Initial FoM calculationThomas White
2021-02-08Add find_merge_result_by_name()Thomas White
2021-02-08FormattingThomas White
2021-02-05Move fom_type_from_string out of APIThomas 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!)
2021-02-05check_hkl: Remove standard deviation of intensityThomas 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!
2021-02-05check_hkl: Move "single-list" FoMs into APIThomas 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!
2021-01-28compare_hkl: Remove unused variablesThomas White
2021-01-27GUI: Avoid warning when there are no results in the project fileThomas White
2021-01-27partialator/reflist: Propagate calloc NULL returnThomas White
This prevents an out-of-memory situation (due to ulimit) from manifesting as a segfault.
2021-01-27partialator: Fix (big) memory leaksThomas White
2021-01-22compare_hkl: Remove --intensity-shellsThomas White
No-one uses it, it doubles the complexity of the code, and the manual even warns not to use it.
2021-01-22Remove selection of reflections for FoM to libcrystfelThomas White
2021-01-22Improve names for FoM APIThomas White
2021-01-22Move figure of merit calculation into libcrystfelThomas White
2021-01-22GUI: Set default values for FoM parametersThomas White
2021-01-21GUI: Implement choice of input for mergingThomas White
2021-01-20GUI: Implement merge resultsThomas White
2021-01-14Avoid very slow loop over pixels to create bad pixel mapThomas White
Bad regions specified in terms of x/y still require an iteration over all pixels of the detector, but I don't see an easy way around that. Avoiding x/y bad regions will give best performance.
2021-01-11UnitCell: Store all representations once they're calculatedThomas White
Previously, the "getter" functions would re-calculate the requested representation every time they were called. This could mean doing a matrix inversion in the middle of a tight loop, wasting loads of time. Now, it stores the calculated values and returns them directly next time. Setting the parameters invalidates the values for all representations other than the one given. The cost of doing this is that the cell can no longer be "const" in the getter functions. This tracked through some other code, but nothing too severe.
2021-01-07GUI: Basic labelling of reflectionsThomas White
Lots of improvements still to be made here, such as using the "real" Cairo text API as well as using proper overlines for negative indices.
2021-01-06partialator: Reject crystals with obviously too large profile radiiThomas 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.
2021-01-05Fix comment typoThomas White
2020-12-11Skeleton figure of merit window for GUIThomas White
2020-12-11Fix commentsThomas White
2020-12-11result -> indexing_resultThomas White
Because shortly we will have merging_result as well
2020-12-07Rearrange tabs for merge optionsThomas White
This makes the interface consistent between the indexing options and the merging options.
2020-12-07GUI: Save and restore the selected resultThomas White
2020-12-07GUI: Select result when loading streamThomas White
2020-12-04GUI: Set number of threads for mergingThomas White
2020-12-04CrystFELMergeOpts: Checkbox disable/deactivation logicThomas White
2020-12-04SLURM: Cancel merging jobs properlyThomas White
2020-12-04CrystFELMergeOpts: Improve some text entry widthsThomas White
2020-12-04GUI: Set wrap mode for "notes" boxThomas White
2020-12-04CrystFELMergeOpts: Fix min-res behaviourThomas White
2020-12-04FormattingThomas White
2020-12-04GUI: Set default resolution for merging to INFINITYThomas White
Its in Angstroms, not nm^-1
2020-12-03SLURM BE: Submit merge jobThomas White
2020-12-02Local BE: Run mergingThomas White
2020-12-02Send all streams to process_hkl/partialatorThomas White
2020-12-02partialator: Work with multiple input streamsThomas White
2020-12-02process_hkl: Work with multiple input streamsThomas White
2020-11-30Add merging_command_line()Thomas White
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