leonarski_f
680c36c20d
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* `rugnux --mode calibration` writes `<prefix>.json` beside the `.poni`, whose `dataset_settings` member is a `jfjoch_broker` `dataset_settings` body as it stands. * `rugnux` and `jfjoch_viewer` read PILATUS miniCBF sweeps natively, without conversion. * Masters written by other facilities open, including Eiger 1.x and third-party NXmx variants. * `rugnux` measures the beam centre on every run, and indexes with it when the file's value indexes nothing. * A detector swung out on a 2theta arm is placed where the file says it stands, and the calibration can hold the tilt fixed. * `rugnux` writes the unmerged MTZ by default, and a P1 merge beside it, so a wrong space group can be re-merged without reprocessing. * Significant improvements to symmetry handling in `rugnux`: the lattice, the point group, the setting and the systematic absences. * The `rugnux` report gives the resolution the CC1/2 fit reached, beside the range the reflections were written to. * The `rugnux` report gives the twinning statistics measured before the space group was decided, beside the ones measured after. * The `rugnux` report gives the strong-direction diffraction limit, and warns when CC1/2 is not monotone with resolution. * `rugnux` ranks screw axes on the evidence their absences carry, rather than on how many control reflections a candidate happens to have. * Twinning is no longer reported when the L-test contradicts it. * The `rugnux` report gives the detector tilt, the measured tilt and the direct beam beside the beam centre, and a post-refined beam centre is judged against the run's own measurement rather than the file's. * `--no-refine-tilt` holds the detector tilt at the value in the file, instead of zeroing it, when the calibration starts from the spots. * The `jfjoch_viewer` grid scan view draws the cells in the proportion of the scan steps, so the map has the shape of the scanned area. Reviewed-on: #76 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
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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