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2021-02-12GUI: Add CCP4 libraries and hide MTZ export options if not foundThomas White
2021-02-11GUI: Back out export reindex codeThomas 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.
2021-02-11GUI: Implement export to XDS_ASCIIThomas White
2021-02-11GUI: Validation bits for data exportThomas White
2021-02-11Move i_maybe_disable to GTK utilsThomas White
2021-02-11GUI: Go straight to GtkFileChooser for data exportThomas White
2021-02-10Update CMakeLists.txtThomas 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
2021-02-08Add fom_name()Thomas White
2021-02-08FormattingThomas White
2021-02-08Expose fom_is_anomalous()Thomas White
2021-02-05Documentation for new FoM APIThomas 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!
2021-01-28Stream: Use separate DataTemplate for reading and writingThomas 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).
2021-01-28compare_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
2021-01-27stream_close: Free the DataTemplateThomas White
2021-01-27image_free: Also free the spectrumThomas White
2021-01-27DataTemplate: fix some small 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
2021-01-22Remove doc/stream-format.txtThomas White
The tiny amount of information in that file isn't relevant (or even correct..) any more.
2021-01-21GUI: Implement choice of input for mergingThomas White
2021-01-20GUI: Implement merge resultsThomas White
2021-01-15Correct P to R centeringThomas White
2021-01-15FormattingThomas White
2021-01-14Correct bad region coordinatesThomas White
Bad regions are specified (in the geometry file) in terms of the "file" coordinates, which might be different to the panel-relative ones.
2021-01-14Remove old debuggingThomas 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.
2021-01-14Stream: Remove in_chunkThomas White
It's not used any more - nowhere is it set to 1.
2021-01-14stream_open_for_read: Avoid using fseek()Thomas White
2021-01-14data_template_new_from_string: Fix error pathThomas White
2021-01-12FussinessThomas White
2021-01-11create_badmap: Break down into subroutinesThomas White
Also flips the order of iteration for (negligibly) better performance
2021-01-11resolution(): Use reciprocal representation instead of crystallographicThomas White
This avoids a load of trigonometric functions. In combination with the new UnitCell representation caching, this gives a significant speedup for cases where resolution() is called in a loop.
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