leonarski_fandClaude Opus 5
2456bbe7f6
The powder-calibration widget built its ring list with CalculateXtalRings(cell), which assumes a primitive lattice. The overload taking a space group exists precisely because the fit pairs the innermost OBSERVED ring with the innermost LISTED one, so a list opening with a reflection the symmetry forbids scales the whole calibration by the ratio between that ring and the first real one. rugnux_cli was moved to the new overload when it landed; the viewer was not. So on any centred sample cell the viewer's calibration was scaled wrong - the exact failure the overload was added to prevent. The widget already takes the cell from the loaded dataset; it now takes the group with it and uses both. Where the dataset has no group the old call stands, which is the same P-lattice assumption as before and no worse. Found by a whole-branch review, which saw the two call sites side by side where a per-commit read of either could not. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
53 lines
2.2 KiB
C++
53 lines
2.2 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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#pragma once
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#include <QWidget>
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#include <gemmi/symmetry.hpp>
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#include <QCheckBox>
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#include <QComboBox>
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#include <QVector>
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#include "../../common/UnitCell.h"
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#include "../../reader/JFJochReaderImage.h"
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#include "../../image_analysis/geom_refinement/PowderCalibration.h" // CalibrationMethod
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// What a whole-dataset calibration run is set to. The analysis library takes the calibrant as a ring
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// list rather than a name (ice has no cell to enumerate rings from), so the name is resolved here.
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struct CalibrationSelection {
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QString name;
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std::vector<float> ring_q; // q = 2*pi/d [1/A], ascending
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CalibrationMethod method = CalibrationMethod::Rings;
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bool refine_tilt = true; // false pins rot1/rot2 where they are (a calibration meant for XDS)
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};
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// Detector geometry from a powder standard: the calibrant, and how its rings are measured. The two
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// buttons fit the image currently on screen; "Analyze dataset" reads Selection() and fits the whole
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// dataset the same way rugnux --mode calibration does.
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class PowderCalibrationWidget : public QWidget {
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Q_OBJECT
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std::optional<UnitCell> sample_cell;
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// Taken with the cell, and used with it: the ring list a user-supplied cell produces has to carry
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// the group's absences, or the fit pairs the innermost OBSERVED ring with a forbidden one.
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std::optional<gemmi::SpaceGroup> sample_sg;
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QComboBox* calibrantCombo{nullptr}; // stores current calibrant selection
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QComboBox* methodCombo{nullptr}; // rings / spots, for the whole-dataset run
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QCheckBox* refineTiltCheck{nullptr};// fit the detector tilt, or hold it where it is
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std::vector<float> GetCalibrantRings() const;
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void updateCalibrantList();
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signals:
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void ringsFromCalibration(QVector<float> v);
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void findBeamCenter(QVector<float> ring_q, bool guess, bool refine_tilt);
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public:
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PowderCalibrationWidget(QWidget* parent);
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CalibrationSelection Selection() const;
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public slots:
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void loadImage(std::shared_ptr<const JFJochReaderImage> image);
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private slots:
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void findBeamCenterClicked();
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void optimizeBeamCenterClicked();
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};
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