Jungfraujoch/image_analysis/geom_refinement/Calibrants.h

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only

#pragma once

#include <optional>
#include <string>
#include <vector>

#include "../../common/UnitCell.h"
#include "AssignSpotsToRings.h"   // ReflectionCondition

// The powder standards the detector geometry can be calibrated against, shared by
// rugnux --mode=calibration and the viewer's powder-calibration panel.
struct Calibrant {
    std::string name;                 // as offered on the command line and in the GUI (matched case-insensitively)
    std::optional<UnitCell> cell;     // unset for ice - see CalibrantRings()
    // The cell alone does not give the rings: a centred lattice extinguishes some of them, and the
    // innermost ring the fit starts from is the first one that is NOT extinguished.
    ReflectionCondition condition = ReflectionCondition::All;
};

const std::vector<Calibrant> &Calibrants();

// The rings a calibrant produces, as q = 2*pi/d in 1/A - the unit CalculateXtalRings returns and
// RingOptimizerInput::q_expected expects - sorted ascending. Empty if the name is not a calibrant.
//
// A ring LIST rather than a UnitCell because ice cannot be given as one: hexagonal ice is P6_3/mmc, so
// enumerating hkl from its cell would emit rings the oxygen sublattice extinguishes, while the entries
// of ICE_RING_RES_A are ring positions that carry intensity - measured to 1.522 A, and calculated with
// that extinction taken out below it.
std::vector<float> CalibrantRings(const std::string &name);

// "lab6, agbh, ceo2, si, ice" - for the error message when a name is not one of them.
std::string CalibrantNameList();