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2022-11-07check_hkl: Make --wilson more robust against invalid dataThomas White
2021-07-21Reduce variable scope where possibleThomas White
2021-03-05Mass update of copyright dates in source code commentsThomas White
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!
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.
2019-05-08check_hkl: Report overall completeness and redundancyThomas White
2019-05-08check_hkl: Use unsigned long for reflection countsThomas White
2018-12-18check_hkl: Catch NaN L-value due to two zeroed negative intensitiesThomas White
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)
2017-12-12check_hkl: Check for limiting top bin caseThomas White
2017-10-19check_hkl: Use symmetry from fileThomas White
2017-05-16check_hkl: Calculate resolution of reflection with asymmetric indices for ↵Thomas White
both possible and measured reflections Previously, it used whichever indices it found first. This made the resolutions different enough to fall into different bins, and screwed up the completeness (fortunately, rarely).
2016-05-13{check,compare}_hkl: Add warnings when using potentially silly option choicesThomas 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
2014-09-18Fixed message from check_hkl.cTakanori Nakane
2014-05-21Added reporting of version number to all program and stream fileValerio Mariani
2014-04-08Remove old codeThomas White
2014-04-03check_hkl: Add (and honour) --lowres and --highresThomas White
2014-04-03check_hkl: Be robust against silly intensities when doing --wilsonThomas White
2014-04-03check_hkl: Fix the FIXMEs and calculate B factorThomas White
2014-03-30check_hkl: Add L-testThomas White
2014-03-30check_hkl: Add Wilson plotThomas White
2013-11-06check_hkl: Add --shell-fileThomas White
2013-04-11Remove hacked-in systematic absence checksThomas White
Tom is an idiot
2013-04-11check_hkl: Fix iteration limits for possible reflection calculationThomas White
2013-04-11check_hkl: Free stuffThomas White
2013-03-07check_hkl: Add --nshellsThomas White
2013-01-10Handle '?' return value from getopt_long()Thomas White
2012-11-30check_hkl: Take forbidden reflections into account when calculating completenessThomas White
2012-10-06FormattingThomas White
2012-10-06Count silly reflectionsThomas 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
2012-07-29check_hkl: Don't report low completeness just because some sigma values are ↵Thomas White
silly
2012-07-03check_hkl: Add Angstrom column as wellThomas White
2012-05-30FormattingThomas White
2012-03-14check_hkl: Fix inaccurate calculation of redundancyThomas White
2012-03-12Update copyright notices to show actual contribution yearsThomas White
2012-03-09Update licence notices in line with recommendations from TTThomas White
2012-03-01More documentation workThomas White
2012-02-22GPLv3 boilerplate commentsThomas White
2012-02-22check_hkl: Fix --helpThomas White
2012-02-22Simplify compare_hkl and check_hkl, remove second to last use of "list types"Thomas White
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