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path: root/src/compare_hkl.c
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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: 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
2021-01-22compare_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
2020-07-29New way of injecting version informationThomas White
Also, this fixes some incorrect headers and adds --version flags to programs which didn't yet have them.
2020-01-10Mass update of copyright datesThomas White
2019-05-14Remove old "statistics" module with R factors etcThomas White
compare_hkl does all of these, much better than these functions.
2018-10-30compare_hkl: Check for Bijvoet partners only once all other rejection tests ↵Thomas White
have passed
2018-03-13Nicer way of getting Git revisionThomas White
This will need a separate way to create the official releases (which shouldn't have Git revisions attached)
2017-10-19compare_hkl: Use symmetry from fileThomas White
2017-03-10compare_hkl: Add --min-measurementsThomas White
2017-03-08compare_hkl: Fix combination of sigma(I) values for d1sig and d2sigThomas White
2016-05-13{check,compare}_hkl: Add warnings when using potentially silly option choicesThomas White
2015-09-04compare_hkl: Avoid double counting of reflections with anomalous FoMsThomas White
2015-03-12compare_hkl: Use B-factor scalingThomas White
2015-02-09compare_hkl: Add d1sig and d2sigThomas White
2015-01-20Add informational messages when symmetry doesn't match for monoclinic point ↵Thomas White
groups
2014-12-16{check,compare}_hkl: Include min/max bin ranges in shell filesThomas White
2014-12-09Capitalise all warningsThomas White
2014-09-19Introduce CrystFEL unit cell filesThomas White
2014-05-21Added reporting of version number to all program and stream fileValerio Mariani
2014-04-08compare_hkl: Add --highres and --lowresThomas White
2014-04-08Remove old codeThomas White
2013-11-21compare_hkl: Add Rano and Rano/RsplitThomas White
2013-07-22compare_hkl: Fix typoThomas White
2013-06-30compare_hkl: Tidy up and fix CRDanoThomas White
2013-06-29compare_hkl: For 'CRDano', use known mean of zeroThomas White
2013-06-29Added rms correlation ratio to compare_hkl (CRDano)Lorenzo Galli
2013-06-20compare_hkl: Fix quoted number of rejected reflectionsThomas White
2013-05-03compare_hkl: Tidy up and update docsThomas White
2013-05-02compare_hkl: Calculate CCano only from acentric reflectionsThomas White
2013-05-02compare_hkl: Add CCanoThomas White
2013-02-27compare_hkl: Fix bounds of resolution shellsThomas White
2013-01-10Handle '?' return value from getopt_long()Thomas White
2013-01-10Document compare_hkl --intensity-shellsThomas White
2013-01-04compare_hkl: Add --intensity-shellsThomas White
2012-11-23compare_hkl: Actually use --rmin/rmaxThomas White
Previously, they were just used to filter out reflections outside the resolution range, and the bins would be calculated from the resolution limits of whatever was left. Now, the given values are used exactly for calculating the bins.
2012-10-12Add missing newlinesThomas White
2012-10-05FussinessThomas White
2012-10-05compare_hkl: Fix obvious bugThomas White
2012-10-05compare_hkl: Add --shell-file, update documentationThomas White
2012-10-05compare_hkl: Complete reworkThomas White
2012-10-02Move unit cell utility stuff to separate moduleThomas White
2012-09-04Fix widespread bug-hiding problem with command line argument handlingThomas White
2012-08-08Fix buglets spotted by new compiler on Fedora 17Thomas White
2012-07-03compare_hkl: Use separate denominators when calculating R-factors in shellsThomas White
If there are large changes in intensity between shells, the R-factor should reflect it. The old formulation did not have that property. Weak resolution shells would show up with low R-factors because they contributed very little to the overall R-factor, but the actual correspondence between intensities could still be very poor.
2012-07-03compare_hkl: Improve column headerThomas White
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