leonarski_fandClaude Opus 5.5
0c1c963379
A pure move of three method files out of rugnux/: SpotWidth (spot width and bandwidth, which set the integration radius) joins JFJochBraggIntegration, which now links JFJochImagePreprocessing for the ImagePreprocessorBuffer it reads; SpindleCuspLoss and LeftoverLattices join JFJochIndexing. Only include paths and CMake lists change. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01SVmAWnzCmRKAXVUCdc4iNi
37 lines
2.0 KiB
C++
37 lines
2.0 KiB
C++
// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#pragma once
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#include <optional>
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#include <gemmi/symmetry.hpp>
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#include "../../common/Coord.h"
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#include "../../common/CrystalLattice.h"
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// The exact, orbit-based counterpart of the per-image spindle severity. A still has to assume the
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// worst - that the nearest plausible lattice row is a lone 2-fold - but by the time a rotation run
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// is merged the point group and the indexed orientation are KNOWN, so nothing needs guessing: apply
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// the group's proper rotations to the sweep's blind double cone in the crystal's actual orientation
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// and count what no operator maps onto measured territory. A unique reflection is lost exactly when
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// its whole orbit stays inside the cone (Friedel never helps: the cone is double-sided, so the
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// inversion maps it onto itself).
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struct SpindleCuspLoss {
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// Fraction of all unique reflections to d_min that the mounting made unmeasurable. Weighted by
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// reciprocal volume: each shell has its own, narrower cone theta(d) = asin(lambda/2d), so a
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// direction at angle a from the spindle is only blind past q = 2 sin(a) / lambda.
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double lost_unique_fraction = 0;
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// The same loss as a fraction of the blind cone's own unique content: 1 = the group repaired
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// nothing (P1, or a lone diad on or perpendicular to the spindle), 0 = symmetry recovers the
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// whole cone. This is what severity means independent of how wide the cone happens to be.
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double cone_fraction = 0;
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double theta_max_deg = 0;
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};
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std::optional<SpindleCuspLoss> SpindleUnrepairedFraction(const gemmi::SpaceGroup &sg,
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const CrystalLattice &lattice,
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const Coord &spindle,
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double wavelength_A,
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double d_min_A);
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