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>
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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