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Jungfraujoch/tests/IceRingVerdictTest.cpp
leonarski_f a9d5367013
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v1.0.0-rc.181 (#92)
* Rugnux: Several rotation sweeps of one crystal are merged as one dataset (`rugnux a_master.h5 b_master.h5`), on a common indexing and cell, with a non-isomorphous sweep left out and reported; `--sweeps separate` processes each sweep on its own. Bruker `.sfrm` frames and imgCIF files with a full goniometer axis chain are read.
* Rugnux: More robust rotation processing - a retry with a more sensitive spot finder when no lattice is found, a self-consistent detector distance, long axes and doubled cells tested as hypotheses, a `-C` supercell multiple stepped down, and each ice ring merged, down-weighted or rejected on its own.
* Rugnux: Serial stills are merged with a partiality-aware error model, reported as `ERROR_MODEL_A/B/C` with no ISa or R_merge/R_meas/R_pim; runs without `-S` have an overall intensity scale about 0.86-0.88 times that of earlier versions, with unchanged statistics. A second crystal form is left out of the merge and reported, the indexing ambiguity is resolved more reliably, and `--model` no longer influences processing.
* Rugnux: The reported CC1/2 is the standard unweighted one, which can be lower than before on sweeps with weak frames; ISa comes with a 95% interval (`ISA_LOW`/`ISA_HIGH`).
* Rugnux: Model refinement adds anisotropic/TLS, local NCS and twin refinement where R-free supports them; building waters and relabelling ions is now off by default (`--refine-solvent` turns it on).
* NXmx: A detector of several modules is written as `module_0` ... `module_N` only, so DIALS reads each module as its own panel.
* Other: JPEG previews use a bundled encoder (libjpeg-turbo no longer needed), Rugnux prints how to cite it, and the release archives contain the HTML documentation.

Reviewed-on: #92
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-11-02 12:05:20 +01:00

86 lines
3.7 KiB
C++

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#include <catch2/catch_all.hpp>
#include <random>
#include "../common/Definitions.h"
#include "../common/JFJochMath.h"
#include "../image_analysis/scale_merge/IceRingVerdict.h"
namespace {
// A Wilson crystal (B = 20 A^2) to 2 A, acentric intensities with 10% plus constant noise; the
// reflections within the flag width of an ice ring are flagged, and `ring` modifies the ones on
// the 2.667 A ring: dq is their offset from it in q.
template <class F>
std::vector<MergedReflection> Crystal(F ring) {
std::mt19937 rng(1234);
std::exponential_distribution<double> wilson(1.0);
std::normal_distribution<double> noise(0.0, 1.0);
std::uniform_real_distribution<double> s2(1.0 / (6.0 * 6.0), 1.0 / (2.0 * 2.0));
std::vector<MergedReflection> out;
for (int i = 0; i < 20000; ++i) {
MergedReflection r;
r.d = static_cast<float>(1.0 / std::sqrt(s2(rng)));
const double I_mean = 1000.0 * std::exp(-0.5 * 20.0 / (r.d * r.d));
const double I_true = I_mean * wilson(rng);
r.sigma = static_cast<float>(std::sqrt(0.01 * I_true * I_true + 25.0));
r.I = static_cast<float>(I_true + r.sigma * noise(rng));
r.on_ice_ring = IsOnIceRing(r.d, 0.03f);
const double dq = 2.0 * PI / r.d - 2.0 * PI / 2.667;
if (std::fabs(dq) < 0.03)
ring(r, dq, I_mean, rng);
out.push_back(r);
}
return out;
}
IceRingAction ActionOf(const IceRingDecision &d, float ring_d, int zone) {
for (const auto &z : d.zones)
if (z.ring_d == ring_d && z.zone == zone)
return z.action;
return IceRingAction::Merge;
}
}
TEST_CASE("IceRingVerdict_untouched_ring_is_merged") {
const auto merged = Crystal([](MergedReflection &, double, double, std::mt19937 &) {});
const auto d = DecideIceRings(merged);
REQUIRE(!d.zones.empty());
for (const auto &z : d.zones)
CHECK(z.action == IceRingAction::Merge);
for (double f : d.weight_factor)
CHECK(f == 1.0);
}
TEST_CASE("IceRingVerdict_biased_core_is_rejected") {
// The ring adds its own intensity on the core, and takes it out of the flanks' background.
const auto merged = Crystal([](MergedReflection &r, double dq, double I_mean, std::mt19937 &) {
r.I += static_cast<float>(std::fabs(dq) < ICE_VERDICT_CORE_Q ? 2.0 * I_mean : -0.5 * I_mean);
});
const auto d = DecideIceRings(merged);
CHECK(ActionOf(d, 2.667f, 0) == IceRingAction::Reject);
CHECK(ActionOf(d, 2.667f, -1) == IceRingAction::Reject);
CHECK(ActionOf(d, 2.667f, 1) == IceRingAction::Reject);
CHECK(ActionOf(d, 2.249f, 0) == IceRingAction::Merge);
size_t rejected = 0;
for (double f : d.weight_factor)
rejected += f == 0.0;
CHECK(rejected > 0);
}
TEST_CASE("IceRingVerdict_noisy_unbiased_ring_is_down_weighted") {
// Zero-mean extra scatter of the size of the mean intensity: no bias, only noise.
const auto merged = Crystal([](MergedReflection &r, double, double I_mean, std::mt19937 &rng) {
std::normal_distribution<double> extra(0.0, 2.0 * I_mean);
r.I += static_cast<float>(extra(rng));
});
const auto d = DecideIceRings(merged);
CHECK(ActionOf(d, 2.667f, 0) == IceRingAction::DownWeight);
for (size_t i = 0; i < merged.size(); ++i)
if (std::fabs(2.0 * PI / merged[i].d - 2.0 * PI / 2.667) < ICE_VERDICT_CORE_Q) {
CHECK(d.weight_factor[i] < 1.0);
CHECK(d.weight_factor[i] > 0.0);
}
}