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Jungfraujoch/tests/RingsFromProfileTest.cpp
leonarski_fandClaude Opus 5 6468dd13be
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rugnux: --mode, and detector calibration from powder rings
--azint-only and --scale are replaced by --mode mx|azint|scale|calibration, with
mx the default. The old flags are removed rather than aliased.

Calibration mode fits the detector geometry - PONI x/y, the two tilts and the
distance - to a calibrant's powder rings and writes a pyFAI .poni alongside a
report of how far each parameter moved from the header. Bragg data constrain the
beam centre worst, because it is gauge-coupled to the crystal orientation; a
powder ring has no orientation to couple to.

--calibrant takes lab6, agbh, ceo2, si or ice. A calibrant is a list of ring
positions rather than a unit cell, because hexagonal ice is P6_3/mmc: rings
enumerated from its cell would include systematically absent ones. So the
crystalline standards generate their rings from a cell and ice carries the
measured list, and RingsFromAzimuthalProfile, GuessGeometry and OptimizeGeometry
all take ring q. The calibrant table is shared with the viewer's powder panel,
which previously carried its own copy.

--calibration picks how the rings are measured: rings (default) sums the
(q x azimuth) profile over every processed image and fits the arcs in it; spots
pools the found spots and fits those. Both use the whole run, with -s/-e/-t
selecting images. rings defaults --azim-phi-bins to 32, since a profile with one
azimuthal bin has averaged the ring over every direction and cannot locate it.

Two fixes this exposed:

The extraction window is capped at half the gap to the neighbouring ring. The
background under a peak is taken from the ends of its window, so a window wider
than half that gap measures the next ring's flank as this ring's background -
and hexagonal ice has three rings within 0.06 1/A. Ice calibration was 3.5 px
out before this and 0.29 px after; LaB6 is unaffected.

RingOptimizer holds rot1/rot2 fixed when only one ring is present. A tilt and a
centre offset both move a ring as cos(phi) and are separated only by the tilt's
amplitude growing as the ring radius squared, so on a single ring they are
exactly degenerate.

Measured. LaB6 at five distances: the fitted direct beam is within 0.36 px of an
independent implementation out to 300 mm, and D = -0.046 + 1.000788 dtz with an
rms of 0.011 mm. At 500 mm one ring is fully on the detector and a second only
clips the corners, which is not enough to constrain a tilt - restricting the q
range to the resolved ring recovers 0.06 px. Ice: 5.53 -> 0.29 px on one crystal
and 4.71 -> 0.80 px on another, against XDS's refined direct beam. On an ice-free
crystal the fit is worse than the header, which is the correct outcome.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
2026-08-07 10:00:03 +02:00

156 lines
7.6 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 "../image_analysis/geom_refinement/RingsFromProfile.h"
#include "../image_analysis/geom_refinement/AssignSpotsToRings.h"
#include "../common/Definitions.h"
#include "../common/JFJochMath.h"
namespace {
constexpr UnitCell LAB6{LAB6_CELL_A, LAB6_CELL_A, LAB6_CELL_A, 90.0f, 90.0f, 90.0f};
const std::vector<float> LAB6_RINGS = CalculateXtalRings(LAB6);
// A (q x azimuth) powder profile as the azimuthal integration would build it: the rings sit where
// geom_true puts them, but every pixel is binned with geom_assumed - which is the whole point, since a
// wrong assumed geometry is what makes a ring's apparent q wander with azimuth.
std::vector<float> SynthesiseProfile(const AzimuthalIntegrationMapping &mapping,
const DiffractionGeometry &geom_assumed,
const DiffractionGeometry &geom_true) {
const auto &settings = mapping.Settings();
const int32_t q_bins = mapping.GetQBinCount();
const int32_t azim_bins = mapping.GetAzimuthalBinCount();
std::vector<float> profile(static_cast<size_t>(q_bins) * azim_bins, 100.0f); // flat background
for (const float q_ring : LAB6_RINGS) {
const float d = static_cast<float>(2.0 * PI) / q_ring;
if (d <= geom_true.GetWavelength_A() / 2.0f)
continue;
for (int t = 0; t < 3600; ++t) {
const float phi_true = static_cast<float>(2.0 * PI * t / 3600.0);
const auto [px, py] = geom_true.ResPhiToPxl(d, phi_true);
if (!std::isfinite(px) || !std::isfinite(py))
continue;
const float q_obs = geom_assumed.PxlToQ(px, py);
float phi_deg = geom_assumed.Phi_rad(px, py) * 180.0f / static_cast<float>(PI);
if (phi_deg < 0.0f)
phi_deg += 360.0f;
const uint16_t bin = settings.GetBin(q_obs, phi_deg);
if (bin == UINT16_MAX)
continue;
// Lay a narrow peak over the neighbouring q bins of this azimuthal row.
const int q_bin = bin % q_bins, phi_bin = bin / q_bins;
for (int k = -3; k <= 3; ++k) {
const int b = q_bin + k;
if (b < 0 || b >= q_bins)
continue;
profile[static_cast<size_t>(phi_bin) * q_bins + b] +=
2000.0f * std::exp(-0.5f * static_cast<float>(k * k) / (1.2f * 1.2f));
}
}
}
return profile;
}
} // namespace
// The measurement this is for: a powder ring is a conic centred on the beam, so a wrong beam centre
// makes its apparent radius oscillate once per turn. Recovering the centre from that needs neither the
// calibrant's lattice constant nor the detector distance - only that the ring be round.
TEST_CASE("RingsFromProfile_RecoversBeamCenter", "[DetGeomCalib]") {
DiffractionExperiment x(DetJF4M());
x.QSpacingForAzimInt_recipA(0.004).QRangeForAzimInt_recipA(0.5, 4.0);
auto azint = x.GetAzimuthalIntegrationSettings();
azint.AzimuthalBinCount(32);
x.ImportAzimuthalIntegrationSettings(azint);
PixelMask pixel_mask(x);
AzimuthalIntegrationMapping mapping(x, pixel_mask);
const DiffractionGeometry geom_assumed = x.GetDiffractionGeometry();
DiffractionGeometry geom_true = geom_assumed;
geom_true.BeamX_pxl(geom_assumed.GetBeamX_pxl() + 6.0f)
.BeamY_pxl(geom_assumed.GetBeamY_pxl() - 4.0f);
const auto profile = SynthesiseProfile(mapping, geom_assumed, geom_true);
const auto rings = RingsFromAzimuthalProfile(profile, mapping, geom_assumed, LAB6_RINGS);
// Several rings, sampled all the way round: without azimuthal coverage there is no centre to find.
REQUIRE(rings.size() > 64);
RingOptimizer optimizer(geom_assumed);
const auto fitted = optimizer.Run(rings);
CHECK(fitted.GetBeamX_pxl() == Catch::Approx(geom_true.GetBeamX_pxl()).margin(0.5));
CHECK(fitted.GetBeamY_pxl() == Catch::Approx(geom_true.GetBeamY_pxl()).margin(0.5));
// The starting point was wrong by 6 and 4 pixels, so a fit that did nothing would fail the above -
// but check explicitly that it moved toward the truth rather than merely landing near it.
CHECK(std::abs(fitted.GetBeamX_pxl() - geom_true.GetBeamX_pxl())
< std::abs(geom_assumed.GetBeamX_pxl() - geom_true.GetBeamX_pxl()));
}
// The same round trip with the detector tilted. A tilt and a centre error BOTH show up as cos(phi);
// what separates them is that the tilt's amplitude grows as the ring radius squared, so it takes
// several rings to tell them apart. This mainly guards the conventions: RingOptimizer open-codes its
// rotation instead of going through DiffractionGeometry, and this holds the two against each other.
// Fewer ring points than the centred case is expected - a tilt this size carries part of some rings
// out of the extractor's search window, which is centred on where the ring is EXPECTED to be.
TEST_CASE("RingsFromProfile_RecoversTilt", "[DetGeomCalib]") {
DiffractionExperiment x(DetJF4M());
x.QSpacingForAzimInt_recipA(0.004).QRangeForAzimInt_recipA(0.5, 4.0);
auto azint = x.GetAzimuthalIntegrationSettings();
azint.AzimuthalBinCount(64);
x.ImportAzimuthalIntegrationSettings(azint);
PixelMask pixel_mask(x);
AzimuthalIntegrationMapping mapping(x, pixel_mask);
const DiffractionGeometry geom_assumed = x.GetDiffractionGeometry();
DiffractionGeometry geom_true = geom_assumed;
geom_true.PoniRot1_rad(0.02f).PoniRot2_rad(-0.015f);
const auto profile = SynthesiseProfile(mapping, geom_assumed, geom_true);
const auto rings = RingsFromAzimuthalProfile(profile, mapping, geom_assumed, LAB6_RINGS);
REQUIRE(rings.size() > 60);
RingOptimizer optimizer(geom_assumed);
const auto fitted = optimizer.Run(rings);
CHECK(fitted.GetPoniRot1_rad() == Catch::Approx(0.02).margin(0.004));
CHECK(fitted.GetPoniRot2_rad() == Catch::Approx(-0.015).margin(0.004));
}
// One azimuthal bin is a plain radial profile: the ring has been averaged over every direction, so
// nothing is left to say where its centre is. Refuse rather than return points that cannot constrain it.
TEST_CASE("RingsFromProfile_NeedsAzimuthalBins", "[DetGeomCalib]") {
DiffractionExperiment x(DetJF4M());
x.QSpacingForAzimInt_recipA(0.004).QRangeForAzimInt_recipA(0.5, 4.0);
PixelMask pixel_mask(x);
AzimuthalIntegrationMapping mapping(x, pixel_mask);
REQUIRE(mapping.GetAzimuthalBinCount() == 1);
const std::vector<float> profile(static_cast<size_t>(mapping.GetQBinCount()), 1000.0f);
CHECK(RingsFromAzimuthalProfile(profile, mapping, x.GetDiffractionGeometry(), LAB6_RINGS).empty());
}
// A profile with no rings in it must yield no ring points: the peak has to stand clear of the scatter
// of the background either side of it, or every azimuthal sector would contribute its largest noise
// excursion as though it were a measurement.
TEST_CASE("RingsFromProfile_FlatProfileGivesNothing", "[DetGeomCalib]") {
DiffractionExperiment x(DetJF4M());
x.QSpacingForAzimInt_recipA(0.004).QRangeForAzimInt_recipA(0.5, 4.0);
auto azint = x.GetAzimuthalIntegrationSettings();
azint.AzimuthalBinCount(32);
x.ImportAzimuthalIntegrationSettings(azint);
PixelMask pixel_mask(x);
AzimuthalIntegrationMapping mapping(x, pixel_mask);
const std::vector<float> profile(
static_cast<size_t>(mapping.GetQBinCount()) * mapping.GetAzimuthalBinCount(), 100.0f);
CHECK(RingsFromAzimuthalProfile(profile, mapping, x.GetDiffractionGeometry(), LAB6_RINGS).empty());
}