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authorThomas White <taw@physics.org>2021-02-05 15:39:23 +0100
committerThomas White <taw@physics.org>2021-02-05 16:01:35 +0100
commitb61283524a7c9e4ec61d8d2bd2d24358df06c062 (patch)
tree9c56752ade9d1373f7fcd0c6612d320006a8bfb6 /src/crystfelmergeopts.h
parent7aa51d46a8f5e0363ed504f26bbb01f2a2f10d40 (diff)
check_hkl: Move "single-list" FoMs into API
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!
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