Files
Jungfraujoch/reader/JFJochSMVReader.cpp
T
leonarski_fandClaude Opus 5.5 b17b643bd9 Readers: polarization from miniCBF and d*TREK headers (RESULT-CHANGING)
No reader parsed a polarization, and ApplyRugnuxExperimentDefaults then set
P = 0.99 (an undulator value) unconditionally, so laboratory-source data were
corrected as if from a synchrotron. Every d*TREK (Rigaku Saturn/A200) header in
the open arm states SOURCE_POLARZ=0.5 1 0 0, i.e. unpolarized; at Cu K-alpha and
2 A the wrong factor puts a +-33% azimuthal modulation on the intensities.

- d*TREK SMV: SOURCE_POLARZ is the fraction f followed by the plane normal (as
  dxtbx's FormatSMVRigaku reads it); stored as degree 2f - 1, negative where the
  normal lies along lab x (plane containing y).
- miniCBF: "# Polarization f" is the fraction in the horizontal plane; stored as
  2f - 1 ("None" or a missing line leave it unset).
- ApplyRugnuxExperimentDefaults sets 0.99 only where the file stated none;
  --polarization still overrides. ADSC SMV, marCCD and NXmx state nothing and
  keep 0.99.
- The "Header:" log line reports the stated polarization.

RESULT-CHANGING: d*TREK home-source sets (0.99 -> 0), one Rigaku miniCBF set
(0.99 -> 0), miniCBF sets stating 0.99 (0.99 -> 0.98).

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01PXc1zD1yxHqaR1DGdCTHL4
2026-10-18 09:25:14 +02:00

253 lines
14 KiB
C++

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#include "JFJochSMVReader.h"
#include <cmath>
#include "../common/JFJochException.h"
#include "../common/JFJochMath.h"
#include "../common/Logger.h"
#include "SweepLayout.h"
namespace {
// The base rotation axis in the internal frame (x along increasing detector column, y along
// increasing row, z along the beam). A SMV header names the circle that turned but never states
// a direction for it, so this is the convention an NXmx master writes for the same instruments, and
// a file that needs the other sign is settled from the data by the run's axis-sign rescue - the
// same arrangement JFJochCBFReader makes for a miniCBF that states no axis table.
const Coord ASSUMED_BASE_AXIS(-1.0f, 0.0f, 0.0f);
// A d*TREK vector in the internal frame. d*TREK states its vectors in the imgCIF laboratory frame
// (z from the sample to the source, y up), which differs from the internal one by a half turn about
// x - the same relation JFJochCBFReader uses for a miniCBF axis table.
Coord ImgCIFToInternal(const std::array<double, 3> &v) {
return {static_cast<float>(v[0]), static_cast<float>(-v[1]), static_cast<float>(-v[2])};
}
} // namespace
bool JFJochSMVReader::CanRead(const std::string &path) {
return smv::CanRead(path);
}
void JFJochSMVReader::ReadFiles(const std::string &path) {
files_ = smv::CollectSweep(path);
if (files_.empty())
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"No SMV images found for " + path);
header0_ = smv::ReadHeader(files_[0]);
// A pixel size is what makes the file an IMAGE: every resolution, every scattering vector and
// the beam centre in millimetres scale by it, and a default of 0 collapses all of them without
// a word.
if (!(header0_.pixel_x_m > 0.0) || !(header0_.pixel_y_m > 0.0))
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
files_[0] + " states no pixel size in its SMV header");
if (!(header0_.wavelength_A > 0.0))
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
files_[0] + " states no wavelength in its SMV header");
if (!(header0_.distance_m > 0.0))
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
files_[0] + " states no detector distance in its SMV header");
dataset_ = std::make_shared<JFJochReaderDataset>();
dataset_->experiment = default_experiment;
DetectorSetup detector = DetDECTRIS(header0_.nx, header0_.ny,
header0_.detector.empty() ? "SMV" : header0_.detector, {});
// Not rounded to whole micrometres, as the miniCBF path can afford to be: a PILATUS pixel is
// exactly 172 um, but these are 73.242 um, and rounding that to 73 is a 0.33% scale error on
// every cell edge the run reports.
detector.PixelSize_um(static_cast<float>(header0_.pixel_x_m * 1e6));
// A CCD has no sensor thickness worth correcting for: the phosphor converts at the surface and
// the fibre optic carries light, not X-rays, so the parallax correction a silicon sensor needs
// does not apply. Left at zero, which is what the geometry means by "no depth".
detector.SensorThickness_um(0);
// CCD_IMAGE_SATURATION is the value a saturated pixel carries, as the marCCD field is, so it is
// the exclusive limit itself. Where the header omits it, the container's own maximum is all
// there is to go on: it has to be said here rather than left to the fallback, because the
// pixels are handed out as 32-bit below and the fallback would then be INT32_MAX, which no
// 16-bit image can reach - nothing would ever be called saturated.
const int64_t container = (1LL << (8 * header0_.bytes_per_pixel)) - 1;
detector.SaturationLimit(header0_.saturation > 0 ? header0_.saturation : container);
if (header0_.saturation <= 0)
Logger("SMVReader").Warning("{}: the header states no CCD_IMAGE_SATURATION, so saturation is "
"judged on the container alone; a detector that overloads below "
"{} will have its strongest reflections integrated as if they "
"were valid.", files_[0], container);
// Images are handed out as signed 32-bit whatever the file stored, so that is the depth the
// rest of the code must see.
detector.BitDepthImage(32);
// How the stored image sits in the detector plane, where the header states it. A Saturn's image
// is mirrored and turned a quarter relative to the internal convention (fast x slow points at the
// source, and the spindle runs along the rows) - the mirror is what a rotation cannot express,
// and without it the hand of every structure would be inverted.
if (header0_.fast_direction.has_value() && header0_.slow_direction.has_value()) {
const auto orientation = DetectorOrientation::Match(ImgCIFToInternal(*header0_.fast_direction),
ImgCIFToInternal(*header0_.slow_direction));
if (!orientation.has_value())
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
files_[0] + ": the image directions its header states are not a "
"square-on layout this reader supports");
detector.ImageOrientation(orientation.value());
}
detector.MinFrameTime(std::chrono::microseconds(0));
detector.MinCountTime(std::chrono::microseconds(0));
detector.ReadOutTime(std::chrono::nanoseconds(0));
dataset_->experiment.Detector(detector);
dataset_->experiment.BeamX_pxl(static_cast<float>(header0_.beam_x_px));
dataset_->experiment.BeamY_pxl(static_cast<float>(header0_.beam_y_px));
dataset_->experiment.DetectorDistance_mm(static_cast<float>(header0_.distance_m * 1000.0));
// A detector swung out on a 2theta arm. The arm turns the detector about the sample and so
// carries the square-on geometry with it: the header's distance stays the distance along the
// detector normal and the beam centre stays the point of normal incidence, which is exactly
// what the PONI convention wants, so the swing is a PONI rotation and nothing else changes.
// The arm turns about the same axis as the spindle on the geometries these headers describe.
if (header0_.two_theta_deg != 0.0) {
float rot1 = 0, rot2 = 0, rot3 = 0;
PoniAnglesFromMatrix(RotMatrix(static_cast<float>(header0_.two_theta_deg * PI / 180.0),
ASSUMED_BASE_AXIS), rot1, rot2, rot3);
dataset_->experiment.PoniRot1_rad(rot1).PoniRot2_rad(rot2).PoniRot3_rad(rot3);
}
// d*TREK states every detector circle with its vector instead. They compose outermost first, as
// they carry each other: the first named circle carries all the ones after it.
if (!header0_.detector_circles.empty()) {
RotMatrix r;
for (const auto &c: header0_.detector_circles)
r = r * RotMatrix(static_cast<float>(c.angle_deg * PI / 180.0), ImgCIFToInternal(c.axis));
float rot1 = 0, rot2 = 0, rot3 = 0;
PoniAnglesFromMatrix(r, rot1, rot2, rot3);
dataset_->experiment.PoniRot1_rad(rot1).PoniRot2_rad(rot2).PoniRot3_rad(rot3);
}
dataset_->experiment.IncidentEnergy_keV(WVL_1A_IN_KEV / static_cast<float>(header0_.wavelength_A));
// The polarization degree is 2f - 1 of the fraction f the header states. Its sign is the plane:
// positive where the plane contains the lab x axis (normal along y), negative where it contains y.
// A laboratory tube says 0.5, unpolarized, where the plane does not matter.
if (header0_.polarization_fraction.has_value()) {
const Coord normal = ImgCIFToInternal(*header0_.polarization_normal);
const float degree = 2.0f * static_cast<float>(*header0_.polarization_fraction) - 1.0f;
dataset_->experiment.PolarizationFactor(std::fabs(normal.x) > std::fabs(normal.y) ? -degree : degree);
}
// Only when the header states a sane one. The exposure field is not always filled in: one
// deposited sweep carries -2093438692 there, which is not a time at all, and passing it on
// refuses the whole dataset over a number that affects no geometry and no result. A day is a
// generous upper bound for a single frame.
if (header0_.exposure_s > 0.0 && header0_.exposure_s < 86400.0)
dataset_->experiment.FrameTime(
std::chrono::duration_cast<std::chrono::nanoseconds>(
std::chrono::duration<double>(header0_.exposure_s)),
std::chrono::duration_cast<std::chrono::nanoseconds>(
std::chrono::duration<double>(header0_.exposure_s)));
else
Logger("SMVReader").Warning("{} states an implausible exposure time ({} s); the "
"default frame time is kept. Nothing in the geometry or the "
"merge depends on it.", files_[0], header0_.exposure_s);
// Where every image sits on the spindle, and how the instrument stood, from its own header.
// Reading one costs a 4 kB read, so on a sweep of several thousand frames this is worth
// spreading over the cores, as the CBF path does for the same reason.
std::vector<sweep::Frame> frames(files_.size());
sweep::ForEachInOrder(files_.size(), [&](size_t i) {
const auto h = smv::ReadHeader(files_[i]);
frames[i] = {files_[i], h.start_angle_deg, h.angle_increment_deg, h.distance_m,
h.beam_x_px, h.beam_y_px, h.wavelength_A};
});
// The sweep the headers describe, which is not always the files laid out end to end: a deposited
// series can be missing frames, and those are gaps in the rotation rather than images to close
// up. A folder of screening shots taken at scattered angles is refused here by name instead of
// failing later as a lattice nobody can explain.
const auto layout = sweep::Place(frames, "SMVReader");
files_ = layout.files;
dataset_->experiment.Goniometer(GoniometerAxis(header0_.axis_name,
static_cast<float>(layout.start_deg),
static_cast<float>(layout.increment_deg),
header0_.spindle_axis.has_value()
? ImgCIFToInternal(*header0_.spindle_axis)
: ASSUMED_BASE_AXIS, {}));
dataset_->error_value = -1;
dataset_->experiment.ImagesPerTrigger(static_cast<int64_t>(files_.size()));
// A CCD frame stores no untrusted-pixel marker - every value is a real reading, and the
// detector has no module gaps - so the sweep starts with nothing masked.
dataset_->pixel_mask = std::make_shared<const PixelMask>(static_cast<size_t>(header0_.nx),
static_cast<size_t>(header0_.ny));
SetStartMessage(dataset_);
}
uint64_t JFJochSMVReader::GetNumberOfImages() const {
return files_.size();
}
void JFJochSMVReader::Close() {
files_.clear();
dataset_.reset();
}
template <class Buffer>
CompressedImage JFJochSMVReader::DecodeInto(int64_t image_number, Buffer &buffer,
std::vector<uint8_t> &scratch) const {
if (image_number < 0 || static_cast<size_t>(image_number) >= files_.size())
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Image number out of range");
if (files_[image_number].empty())
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"No image at this point of the sweep");
const size_t npixel = static_cast<size_t>(header0_.nx) * static_cast<size_t>(header0_.ny);
buffer.resize(npixel * sizeof(int32_t));
const auto h = smv::ReadInto(files_[image_number],
reinterpret_cast<int32_t *>(buffer.data()), npixel, scratch);
if (h.nx != header0_.nx || h.ny != header0_.ny)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"SMV image size differs from the first image of the sweep");
return CompressedImage(buffer.data(), buffer.size(),
static_cast<size_t>(header0_.nx), static_cast<size_t>(header0_.ny),
CompressedImageMode::Int32, CompressionAlgorithm::NO_COMPRESSION);
}
bool JFJochSMVReader::LoadImage_i(std::shared_ptr<JFJochReaderDataset> &dataset,
DataMessage &message,
std::vector<uint8_t> &buffer,
int64_t image_number,
bool update_dataset) {
(void) update_dataset;
if (!dataset)
return false;
if (!HasImage(image_number))
return false;
std::vector<uint8_t> scratch;
message.image = DecodeInto(image_number, buffer, scratch);
message.number = image_number;
return true;
}
// A slot the series has no file for is a missing image, not an error: every image loop in the
// pipeline already treats "nothing to read" as a frame to pass over, which is exactly what a gap in
// a deposited sweep is.
bool JFJochSMVReader::HasImage(int64_t image_number) const {
return image_number >= 0 && static_cast<size_t>(image_number) < files_.size()
&& !files_[image_number].empty();
}
bool JFJochSMVReader::ReadRawImage(int64_t image_number, JFJochReaderRawImage &image) {
if (!HasImage(image_number))
return false;
image.image = DecodeInto(image_number, image.image_buffer, image.read_buffer);
return true;
}
std::vector<SpotToSave> JFJochSMVReader::ReadSpots(int64_t) const {
return {}; // a raw SMV file stores no analysis results
}