docs: refinement chapter (§15), REFINE_ report keys, acknowledgements and in-source credits
- New docs/CPU_DATA_ANALYSIS_REFINEMENT.md (§15): the ML amplitude target and its FFT gradient, scale/robust fit/fine solvent mask, D and the variance (work/free), the embedded Monomer Library subset and topology, geometry/metal/KL-B restraints, the minimiser, the weight trials, refined maps, blobs, GPU/CPU, and a "Not yet" list; with its own References. Linked from TECHNICAL.md and CPU_DATA_ANALYSIS.md; §14 no longer says the structure is never refined. - RUGNUX_REPORT.md: a Refinement (REFINE_*) section - every REFINE_ and REFINE_SCORE_ key, the --mode refine input keys and the _blobs.json fields. - RUGNUX_MODEL_AND_REFERENCE.md: "What it does not do yet"; RUGNUX_ADVANCED.md: --model mentions the refinement, --no-refine as in the usage, a --mode refine options table; GPU_DATA_ANALYSIS.md: the refinement's CUDA engines and the missing Metal path. - ACKNOWLEDGEMENT.md: Brunger, Karplus & Petsko 1989 (gradient-balanced starting weight), Nocedal 1980 (two-loop recursion), Charbonnier et al. 1997 (pseudo-Huber), Jiang & Brunger 1994 (flat solvent mask), Kullback & Leibler 1951; all DOIs checked against Crossref. - In-source credit lines: the weight balancing (replacing a "Brunger (1992)-style" line that named the R-free paper), Nocedal 1980, Charbonnier 1997, Jiang & Brunger 1994, Emsley et al. 2010 at FindDensityBlobs, Read 1986 at the refined maps. Comments only. - docs/THIRD_PARTY_NOTICES.md regenerated from the root file with update_version.sh's own step (it lacked the CCP4 Monomer Library row). Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_015CeEGgpKdfkCTJb3YNMJcu (cherry picked from commit 09375dba351bae0cc73e9a6f0f79455dc92b3a10)
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@@ -756,8 +756,8 @@ void RefinePlacement(Context &ctx, bool group_b, RefinementResult &result) {
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// The X-ray weight that balances the two gradients: the norm of the geometry's gradient (taken on the model
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// shaken by 0.1 A, where a refined model's geometry would have none) over the norm of the X-ray target's.
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// Following Brunger (1992)-style gradient balancing as phenix.refine starts its weight search (Afonine et al.
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// (2012) Acta Cryst. D68, 352-367)
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// Following Brunger, Karplus & Petsko (1989) Acta Cryst. A45, 50-61, as phenix.refine starts its weight search
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// (Afonine et al. (2012) Acta Cryst. D68, 352-367)
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double BalancedWeight(Context &ctx, const std::vector<int> &refinable) {
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std::vector<std::array<double, 4>> gx, gr;
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ctx.engine->Evaluate(ctx.Model(), &gx);
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@@ -801,6 +801,7 @@ double BalancedADPWeight(Context &ctx, const RestraintSet &b_restraints, const s
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// The model's map coefficients and its difference map, weighted by the refinement's own likelihood: m its figure
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// of merit and D its D (2mFo - DFc, mFo - DFc).
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// Following Read (1986) Acta Cryst. A42, 140-149
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void MakeMaps(Context &ctx, const std::vector<MergedReflection> &merged, double wavelength_A, RefinementResult &result) {
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const RefinementStage stage("maps");
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ctx.Refit();
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