ACKNOWLEDGEMENT: autoPROC and Clemens Vonrhein; DOIs verified; DISTL; tNCS credit in MR
- All 84 DOIs checked (82 on Crossref, 2 DataCite): title, journal, volume, pages and first author match; Matthews 1968 and Yeates 1997 links percent-encode their parentheses; the MOSFLM link points at a page that answers. - autoPROC: an explicit acknowledgement of Clemens Vonrhein (Global Phasing) for the principle that a pipeline should verify the metadata it is given - beam centre, geometry, goniometer - and correct it where it is wrong; Vonrhein et al. (2011) Acta Cryst. D67, 293-302 (DOI checked). - Zhang, Sauter et al. (2006) DISTL, already credited in SpotFindingSettings.h, gets its entry. - Molecular replacement: tNCS looked for in the native Patterson as Read, Adams & McCoy do; the same credit at DetectTranslationalNcs (comment only). Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01EizBKhTqrAYago9KJG3dA3
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@@ -21,11 +21,13 @@ image-header metadata, and the attention paid to diffraction anisotropy, each de
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pipeline that takes the decisions an experienced crystallographer would take while processing a
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dataset, and reports each decision together with the evidence it rests on, so that a bare
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invocation gives the best answer available. autoPROC is the inspiration and the target for that
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behaviour, and two of rugnux's working principles come from it. The first is that the metadata in
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the image headers - beam centre, detector geometry, rotation axis - may be wrong and must not be
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trusted blindly, a point argued in particular by Clemens Vonrhein. The second, which follows from
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it, is that the beam centre should be determined from the images themselves; rugnux does this in
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its own way, described in §1.4 of the [data-analysis reference](CPU_DATA_ANALYSIS_IMAGE.md). The
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behaviour, and two of rugnux's working principles come from it. The first, and the one that has
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guided rugnux most, we owe to Clemens Vonrhein: a processing pipeline should not take the
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experimental metadata it is given - the beam centre, the detector geometry, the goniometer and its
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rotation axis - on trust, but verify it against the images and, where it is wrong, correct it. We
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are grateful to him for arguing this so clearly and for so long. The second follows from it: the
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beam centre should be determined from the images themselves; rugnux does this in its own way,
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described in §1.4 of the [data-analysis reference](CPU_DATA_ANALYSIS_IMAGE.md). The
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reasons rugnux gives for a weak stretch of a sweep also use autoPROC's wording ("loss of centring
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during crystal rotation"). C. Vonrhein, C. Flensburg, P. Keller, A. Sharff, O. Smart, W. Paciorek,
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T. Womack and G. Bricogne, "Data processing and analysis with the autoPROC toolbox" (2011),
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@@ -75,6 +77,13 @@ B. Couturier, V. V. Gligorov and L. Lacassagne, "SparseCCL: Connected Components
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Analysis for sparse images" (2019), DASIP 2019, 65-70
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[doi:10.1109/DASIP48288.2019.9049184](https://doi.org/10.1109/DASIP48288.2019.9049184).
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**XDS and DISTL** — a spot is bounded by its shape (how much of its bounding box it fills) rather than
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by its size alone, as XDS (cited under [Integration and rotation geometry](#integration-and-rotation-geometry)) and DISTL bound theirs; the statistic
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is rugnux's own, the choice of shape over size is theirs. Z. Zhang, N. K. Sauter, H. van den Bedem,
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G. Snell and A. M. Deacon, "Automated diffraction image analysis and spot searching for high-throughput
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crystal screening" (2006), J. Appl. Cryst. 39, 112-119
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[doi:10.1107/S0021889805040677](https://doi.org/10.1107/S0021889805040677).
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### Indexing
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**Fourier-transform indexing** — indexing a diffraction pattern, with no prior knowledge of the
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@@ -84,7 +93,7 @@ one-dimensional projection form of that idea described in the next paragraph. G.
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in *Proceedings of the EEC Cooperative Workshop on Position-Sensitive Detector Software
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(Phase III)*, LURE, Paris, p. 28 (a workshop proceedings without a DOI).
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**[MOSFLM](https://www.mrc-lmb.cam.ac.uk/mosflm/)** — the Rossmann FFT autoindexing algorithm and
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**[MOSFLM](https://www.mrc-lmb.cam.ac.uk/mosflm/mosflm/)** — the Rossmann FFT autoindexing algorithm and
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post-refinement practice, including which parameters are safe to refine per image and which must be
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refined over a wedge. The autoindexing algorithm itself — projecting the reciprocal-space points
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onto many directions and Fourier-transforming the 1D projection histograms — is I. Steller,
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@@ -216,7 +225,7 @@ steps are restricted when one is detected - see the translational-pseudo-symmetr
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the intensity a twinned crystal records is (1−α) I(h) + α I(Th), and the disagreement
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H = |I(h) − I(Th)|/(I(h) + I(Th)) of the pairs a law relates is uniform on [0, 1−2α], so the median
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gives the fraction. T. O. Yeates, "Detecting and overcoming crystal twinning" (1997), Methods Enzymol.
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276, 344-358 [doi:10.1016/S0076-6879(97)76068-3](https://doi.org/10.1016/S0076-6879(97)76068-3).
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276, 344-358 [doi:10.1016/S0076-6879(97)76068-3](https://doi.org/10.1016/S0076-6879%2897%2976068-3).
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**A first-pass cell that is the coincidence lattice of two twin domains** (twinning by reticular
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merohedry of index 2 or 3, e.g. obverse/reverse rhombohedral domains or a cubic crystal twinned about
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@@ -465,7 +474,7 @@ crystallographic software" (2007), J. Appl. Cryst. 40, 658-674
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[doi:10.1107/S0021889807021206](https://doi.org/10.1107/S0021889807021206). Whether one copy fits
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the cell is read off the Matthews coefficient: B. W. Matthews, "Solvent content of protein
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crystals" (1968), J. Mol. Biol. 33, 491-497
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[doi:10.1016/0022-2836(68)90205-2](https://doi.org/10.1016/0022-2836(68)90205-2). How many copies
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[doi:10.1016/0022-2836(68)90205-2](https://doi.org/10.1016/0022-2836%2868%2990205-2). How many copies
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to search for is weighed by a distribution of the Matthews coefficient over protein crystals made from
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the mode and mean of Kantardjieff and Rupp's: K. A. Kantardjieff and B. Rupp, "Matthews coefficient
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probabilities: Improved estimates for unit cell contents of proteins, DNA, and protein-nucleic acid
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@@ -486,7 +495,10 @@ log-likelihood gain - the sum of sigma_A^4 / 2 over the reflections - is too sma
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out is not searched for: A. J. McCoy, R. D. Oeffner, A. G. Wrobel, J. R. M. Ojala, K. Tryggvason,
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B. Lohkamp and R. J. Read, "Ab initio solution of macromolecular crystal structures without direct
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methods" (2017), Proc. Natl. Acad. Sci. USA 114, 3637-3641
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[doi:10.1073/pnas.1701640114](https://doi.org/10.1073/pnas.1701640114). The logarithm of the Bessel
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[doi:10.1073/pnas.1701640114](https://doi.org/10.1073/pnas.1701640114). Translational NCS is looked
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for in the native Patterson before the search, an off-origin peak read as Read, Adams and McCoy read
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it (see
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[Translational pseudo-symmetry](#space-group-twinning-and-pseudo-symmetry) above). The logarithm of the Bessel
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function I0 in it is evaluated with the polynomial approximations of M. Abramowitz and I. A. Stegun,
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"Handbook of Mathematical Functions" (1964), National Bureau of Standards, 9.8.1-9.8.2. A predicted
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model is cut into rigid domains by its predicted aligned error, as Oeffner et al. (above) do before
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@@ -1603,6 +1603,7 @@ LikelihoodPeak LikelihoodTranslationZ(const LikelihoodSetup &setup, const std::v
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// --- translational NCS ---
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// Following Read, Adams & McCoy (2013) Acta Cryst. D69, 176-183
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TranslationalNcs DetectTranslationalNcs(const std::vector<MergedReflection> &merged, const gemmi::UnitCell &cell,
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const gemmi::SpaceGroup &sg) {
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constexpr double D_MIN = 5.0, D_MAX = 10.0, MIN_DISTANCE_A = 15.0, MIN_HEIGHT = 0.2;
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