leonarski_fandClaude Opus 5
0c3e1462ef
CalcPossibleReflections was handed d_min/d_max derived from the reflections that came out of the merge, so a loss at either extreme took the numerator and the denominator with it. At the high end that is right: d_min is the finest d reached anywhere and the denominator is the full sphere down to it, so anisotropic loss shows. At the low end it was a tautology - d_max was the coarsest reflection that happened to survive, so anything the beam-stop shadow mask (on by default), a detector mask or the low-resolution limit itself removed left the denominator along with the data and could not be reported as missing. Both statistics paths now bin, and count, between the DECLARED low-resolution limit and the finest d reached: MergeOnTheFly::MergeStats (stills) and RotationScaleMerge::MergeAndStats (rotation). The grid and the denominator keep sharing their bounds, so no possible reflection falls outside a shell. An undeclared low limit is the whole sphere - 1/d^2 down to 0 - spelled as an infinite d_max, which ResolutionShells already handles and which gemmi's for_all_reflections special-cases; the change therefore reads correctly whether or not the 50 A default stays. The innermost shell keeps a finite d_max label, falling back to the coarsest reflection measured when the bound is infinite. This makes the shell boundaries the ones the integration document already claims: XDS lays its nine 1/d^2 bins between INCLUDE_RESOLUTION_RANGE's two values, not between the extremes of the surviving data, and counts POSSIBLE against the declared low limit - which is why its innermost shell reports the beam stop's loss. Verified against a CORRECT.LP: all nine boundaries reproduce to the printed precision from the declared 50 A, and not from the coarsest observed reflection. Measured on stored merges of seven rotation datasets, small-molecule and protein, re-scaled with --mode scale: the overall denominator moves by 0 to 2 reflections out of 70,000-100,000, because on every one of them the coarsest reflection the declared limit allows was itself measured - the corpus has no dataset whose stop eats a whole low-resolution class. What does move is the shell grid: the innermost boundary shifts by 0.1-0.4% in d (e.g. 7.21 -> 7.22 A), which changes the innermost shell's counts by up to a few per cent and its R_meas by around 0.1 percentage points. Stored battery baselines for rmeas_lo must therefore be regenerated, not compared across this commit. Two decisions read merged completeness (the two-pass wrong-cell guard, which only fires above 100.5% and only under -S); a larger denominator can only lower the figure, so the guard can fire less often, never more. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01EFEJG6WBQv8th4UJFNe53N
45 lines
1.7 KiB
C++
45 lines
1.7 KiB
C++
// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#include <catch2/catch_all.hpp>
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#include <cmath>
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#include <limits>
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#include "../common/ResolutionShells.h"
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TEST_CASE("ResolutionShells_WrongInput") {
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REQUIRE_THROWS(ResolutionShells(-1,5,10));
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REQUIRE_THROWS(ResolutionShells(7,5,10));
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REQUIRE_THROWS(ResolutionShells(5,6,0));
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REQUIRE_THROWS(ResolutionShells(5,6,-10));
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}
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TEST_CASE("ResolutionShells") {
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ResolutionShells shells(1,50, 20);
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REQUIRE(!shells.GetShell(50.0111));
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REQUIRE(shells.GetShell(50.0) == 0);
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REQUIRE(shells.GetShell(49.555) == 0);
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REQUIRE(shells.GetShell(1.001) == 19);
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REQUIRE(!shells.GetShell(1.0));
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float one_over_d_sq = 1/(50. * 50.) + 10.2 * (1/(1 * 1) - 1/(50 * 50)) / 20;
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REQUIRE(shells.GetShell(1/sqrtf(one_over_d_sq)) == 10);
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}
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// An infinite d_max is "no low-resolution bound": the shells start at 1/d^2 = 0, so every finite
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// resolution coarser than d_min falls in shell 0 and the shell boundaries stay finite.
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TEST_CASE("ResolutionShells_NoLowBound") {
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const ResolutionShells shells(1, std::numeric_limits<float>::infinity(), 20);
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REQUIRE(shells.GetShell(1e6f) == 0);
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REQUIRE(shells.GetShell(50.0) == 0);
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REQUIRE(shells.GetShell(1.001) == 19);
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REQUIRE(!shells.GetShell(1.0));
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REQUIRE(!shells.GetShell(std::numeric_limits<float>::infinity()));
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const auto min_res = shells.GetShellMinRes();
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REQUIRE(min_res.size() == 20);
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for (const auto d: min_res)
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REQUIRE(std::isfinite(d));
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// With the low bound at 1/d^2 = 0 the first boundary is at 1/20th of the sphere.
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REQUIRE(min_res.front() == Catch::Approx(std::sqrt(20.0)));
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}
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