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* Rugnux: Processes serial crystallography data from XFELs - SACLA (MPCCD), PAL-XFEL and European XFEL (CXI), LCLS (XTC) and SwissFEL Alvra (JUNGFRAU with a CrystFEL module geometry) - with several files or Jungfraujoch master files merged in one run (`rugnux *_master.h5`). * Rugnux: Stills processing takes a known unit cell and space group as a starting point, finds the beam centre (and, with a cell, the detector distance) from the images, detects the saturation level in other facilities' files and refines the placement of individual detector panels. * Rugnux: The stills report gives R_split and CC1/2 from frame half-sets, comparable with CrystFEL. * jfjoch_viewer: Opens the same XFEL file formats. * Validation: A stills battery checks Rugnux against deposited structures from SACLA, PAL-XFEL, LCLS, European XFEL and SwissFEL. * Rugnux: More reliable convergence of rotation scaling, and live molecular replacement starts as soon as the model is uploaded. * jfjoch_broker: Initialize clears the previous dataset's bearer tokens, image buffer and live Rugnux status, and a slow CUDA JIT cache is reported at start. Reviewed-on: #88 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
224 lines
8.7 KiB
C++
224 lines
8.7 KiB
C++
// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#include "CrystFELGeometry.h"
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#include <fstream>
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#include <map>
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#include <regex>
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#include <set>
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#include <sstream>
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#include "../common/JFJochException.h"
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namespace crystfel {
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using xfel::Value;
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using xfel::Panel;
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namespace {
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std::string Trim(const std::string &s) {
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const auto b = s.find_first_not_of(" \t\r");
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if (b == std::string::npos)
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return "";
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return s.substr(b, s.find_last_not_of(" \t\r") - b + 1);
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}
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[[noreturn]] void Refuse(const std::string &filename, const std::string &key, const std::string &why) {
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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filename + ": '" + key + "' " + why + "; this geometry is not read");
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}
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// "0.1 m", "70.5 mm", "/LCLS/detector_1/EncoderValue", "9.3 keV": a number or a path, with an optional
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// unit after it. units maps each accepted unit to its factor into the unit held, and "" to the default.
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Value ParseValue(const std::string &filename, const std::string &key, const std::string &text,
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const std::map<std::string, double> &units, double path_default) {
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std::istringstream ss(text);
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std::string token, unit, rest;
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ss >> token >> unit >> rest;
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if (token.empty() || !rest.empty())
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Refuse(filename, key, "has a value that is not a number or a path with one unit (" + text + ")");
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const bool is_path = token[0] == '/';
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double scale = is_path ? path_default : units.at("");
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if (!unit.empty()) {
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const auto it = units.find(unit);
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if (it == units.end() || unit.empty())
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Refuse(filename, key, "is stated in a unit not understood (" + unit + ")");
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scale = it->second;
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}
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Value v;
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v.scale = scale;
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if (is_path)
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v.path = token;
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else {
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size_t used = 0;
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double number = 0;
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try {
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number = std::stod(token, &used);
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} catch (const std::exception &) {
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used = 0;
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}
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if (used != token.size())
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Refuse(filename, key, "has a value that is not a number or a path (" + text + ")");
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v.value = number * scale;
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v.scale = 1;
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}
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return v;
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}
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const std::map<std::string, double> LENGTH_UNITS = {{"", 1.0}, {"m", 1.0}, {"mm", 1e-3}};
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// "+0.000390x -1.000000y", "-x", "0.5x+0.5y": the in-plane direction of a panel axis. A panel tilted
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// out of the detector plane (a z component) is not read: it would be placed flat.
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void ParseDirection(const std::string &filename, const std::string &key, const std::string &txt,
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double &x, double &y) {
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x = 0;
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y = 0;
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static const std::regex term(R"(([+-]?)\s*([0-9.]*(?:[eE][+-]?[0-9]+)?)\s*([xyz]))");
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for (auto it = std::sregex_iterator(txt.begin(), txt.end(), term); it != std::sregex_iterator(); ++it) {
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double v = (*it)[2].str().empty() ? 1.0 : std::stod((*it)[2].str());
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if ((*it)[1] == "-")
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v = -v;
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if ((*it)[3] == "x")
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x = v;
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else if ((*it)[3] == "y")
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y = v;
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else if (v != 0)
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Refuse(filename, key, "tilts the panel out of the detector plane (" + txt + ")");
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}
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}
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// Keywords that only matter to refinement or peak search, read past without a word.
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bool Bookkeeping(const std::string &key) {
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return key.starts_with("rigid_group") || key.starts_with("group_") || key.starts_with("peak_list")
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|| key == "badrow_direction" || key == "peak_sep";
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}
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// Keywords that change where a pixel lands or what it is worth, which this reader does not do.
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const std::set<std::string> REFUSED = {"detector_shift_x", "detector_shift_y"};
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// Sets one panel property; false if the key is not one. Only where the panel is: its pixel range, axes,
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// corner, pixel size, depth offset and camera length.
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bool SetPanel(const std::string &filename, Panel &p, const std::string &key, const std::string &value) {
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if (key == "min_fs") p.min_fs = std::stoll(value);
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else if (key == "max_fs") p.max_fs = std::stoll(value);
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else if (key == "min_ss") p.min_ss = std::stoll(value);
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else if (key == "max_ss") p.max_ss = std::stoll(value);
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else if (key == "fs") ParseDirection(filename, key, value, p.fs_x, p.fs_y);
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else if (key == "ss") ParseDirection(filename, key, value, p.ss_x, p.ss_y);
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else if (key == "corner_x") p.corner_x = std::stod(value);
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else if (key == "corner_y") p.corner_y = std::stod(value);
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else if (key == "res") p.res = std::stod(value);
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else if (key == "clen") p.clen = ParseValue(filename, key, value, LENGTH_UNITS, 1e-3);
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else if (key == "coffset") p.coffset = std::stod(value);
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else
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return false;
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return true;
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}
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} // namespace
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xfel::Layout Read(const std::string &filename, std::vector<std::string> &ignored) {
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std::ifstream in(filename);
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if (!in)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Cannot open " + filename);
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xfel::Layout geom;
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// Global panel keys hold for every panel that appears after them, as in the old syntax; a file in
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// the current syntax states them first, so this reads both the same.
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Panel defaults;
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std::map<std::string, size_t> panel_index;
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std::map<std::string, std::string> dims;
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std::string line;
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while (std::getline(in, line)) {
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line = line.substr(0, line.find(';'));
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const auto eq = line.find('=');
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if (eq == std::string::npos)
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continue;
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const std::string key = Trim(line.substr(0, eq));
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const std::string value = Trim(line.substr(eq + 1));
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const auto slash = key.find('/');
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if (REFUSED.contains(key.substr(slash == std::string::npos ? 0 : slash + 1)))
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Refuse(filename, key, "is not supported");
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if (slash == std::string::npos) {
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if (key == "data") geom.data = value;
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else if (key.starts_with("dim")) dims[key] = value;
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else if (!SetPanel(filename, defaults, key, value) && !Bookkeeping(key))
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ignored.push_back(key);
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continue;
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}
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const std::string name = key.substr(0, slash);
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const std::string prop = key.substr(slash + 1);
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if (name.starts_with("bad")) {
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ignored.push_back(key);
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continue;
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}
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if (prop == "data") {
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if (value != geom.data)
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Refuse(filename, key, "puts a panel in its own dataset");
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continue;
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}
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if (prop.starts_with("dim")) {
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dims[prop] = value;
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continue;
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}
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if (!panel_index.contains(name)) {
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panel_index[name] = geom.panels.size();
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geom.panels.push_back(defaults);
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geom.panels.back().name = name;
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}
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if (!SetPanel(filename, geom.panels[panel_index[name]], prop, value) && !Bookkeeping(prop))
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ignored.push_back(key);
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}
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// The frame layouts read: a stack of whole frames (%, ss, fs) or one frame (ss, fs). A dimension
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// naming a module number lays the panels out in a way the stored frame here cannot express.
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for (const auto &[key, value]: dims) {
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const bool ok = (key == "dim0" && (value == "%" || (dims.size() == 2 && value == "ss")))
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|| (key == "dim1" && (value == "ss" || (dims.size() == 2 && value == "fs")))
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|| (key == "dim2" && value == "fs" && dims.size() == 3);
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if (!ok)
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Refuse(filename, key + " = " + value, "lays the frame out in a way not supported");
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}
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if (geom.panels.empty())
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, filename + " defines no panels");
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for (const auto &p: geom.panels) {
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if (!(p.res > 0))
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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filename + ": panel " + p.name + " has no pixel size (res)");
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}
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return geom;
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}
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DetectorModules ModulesOnImage(const xfel::Layout &geom, double beam_x, double beam_y) {
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if (geom.panels.size() < 2)
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return {};
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std::vector<DetectorModule> out;
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for (const auto &p: geom.panels) {
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DetectorModule m;
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m.x0 = p.min_fs;
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m.y0 = p.min_ss;
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m.width = p.max_fs - p.min_fs + 1;
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m.height = p.max_ss - p.min_ss + 1;
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// The panel's first pixel has its centre half a pixel along both axes from the corner.
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m.ox = beam_x + p.corner_x + 0.5 * (p.fs_x + p.ss_x);
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m.oy = beam_y + p.corner_y + 0.5 * (p.fs_y + p.ss_y);
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m.fx = p.fs_x;
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m.fy = p.fs_y;
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m.sx = p.ss_x;
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m.sy = p.ss_y;
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out.push_back(m);
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}
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return DetectorModules(out);
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}
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} // namespace crystfel
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