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Jungfraujoch/common/AzimuthalIntegrationSettings.cpp
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leonarski_f 538f3504d3
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v1.0.0.rc-161 (#71)
This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use.

* **rugnux: significantly better quality of results, and faster.** A large rework of integration, scaling, merging, geometry refinement and space-group determination, together with measurements the program previously made no attempt at - the direct beam before indexing, the beam stop, the goniometer rotation scale, and the stretches of a sweep the crystal did not deliver. A rotation dataset typically gains observations at better <I/sigma> and R_meas, and every `mx` and `scale` run writes a `<prefix>_report.txt` results report modelled on XDS's `CORRECT.LP`. Many defaults moved with it: spot detection is self-calibrating, beam-stop detection and rotation geometry post-refinement are on, resolution limits default to as far as the detector reaches, and ice-ring handling engages only where the crystal is measured to have ice.
* **jfjoch_viewer:** the beam-stop shadow, the detector calibration and the beam-centre measurement are reachable from "Analyze dataset"; the settings panel reports how the sample moved and how polarized the beam was; image rendering and interaction are faster.
* **Performance:** bitshuffle+LZ4 images are decoded on the GPU rather than on the host, with the bitshuffle inverse fused into preprocessing so the decompressed frame is never held in device memory.
* **Broker, writer, packaging and build:** image-slot lifetime and locking fixes, per-image datasets sized by the images actually written, the Debian/Ubuntu broker package renamed to `jfjoch`, and `image_analysis` compiling under MSVC again.

**Breaking change to the rugnux command line:**
* `--azint-only` and `--scale` are **removed**, replaced by `--mode azint` and `--mode scale`; the full pipeline is `--mode mx` and remains the default. A script passing the old flags now fails with the list of valid modes rather than silently running the wrong one.
* `-t`/`--stride` is **refused on rotation data**: skipping frames cuts every reflection's rocking curve, so the combined fulls and their partiality would be measured over frames the sweep never recorded. Select a contiguous range with `-s`/`-e` instead. `--mode azint` and `--force-still` still take a stride.

**Breaking changes to OpenAPI** - regenerate the client (`jfjoch-client` 1.0.0-rc.161, `frontend/src/client`) or read the affected fields as optional:
* `image_scale_b` is removed from the `plot_type` enum, so a client requesting that plot now gets an error rather than a curve.
* `azim_int_settings.high_q_recipA`, `spot_finding_settings.high_resolution_limit` and `spot_finding_settings.low_resolution_limit` are no longer `required`. All three mean "no limit at that end" when unset and are omitted from the response instead of carrying a placeholder value, which raises in a client generated from an rc.160-or-earlier spec. A value of 0 is still accepted and means the same thing.

**Breaking changes to the stored formats** - a consumer reading these fields must treat them as optional:
* The per-image image-scale B factor is no longer computed, so `/entry/MX/imageScaleBFactor` is absent from newly written HDF5 files and the corresponding key is absent from the CBOR DataMessage and END blocks. Files written by rc.160 and earlier still contain it and still open; nothing in the pipeline reads it any more.
* `_reflns.jfjoch_diffrn_ISa` now carries the whole-range `1/sqrt(a*b)` that XDS's ISa denotes, and the error-model `a` and `b` are reported in XDS's convention; the strong-reflection asymptote moves to `_reflns.jfjoch_diffrn_ISa_asymptotic`. **A file written by an earlier version carries the asymptote under the plain `ISa` name.**

Reviewed-on: #71
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-08-13 17:03:10 +02:00

162 lines
5.7 KiB
C++

// SPDX-FileCopyrightText: 2024 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#include <algorithm>
#include <cmath>
#include "AzimuthalIntegrationSettings.h"
#include "JFJochException.h"
#define check_max(param, val, max) if ((val) > (max)) throw JFJochException(JFJochExceptionCategory::InputParameterAboveMax, param)
#define check_min(param, val, min) if ((val) < (min)) throw JFJochException(JFJochExceptionCategory::InputParameterBelowMin, param)
#define check_finite(param, val) if (!std::isfinite(val)) throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, param)
AzimuthalIntegrationSettings::AzimuthalIntegrationSettings() {
UpdateBinCount();
}
AzimuthalIntegrationSettings &AzimuthalIntegrationSettings::SolidAngleCorrection(bool input) {
solid_angle_correction = input;
return *this;
}
AzimuthalIntegrationSettings &AzimuthalIntegrationSettings::QRange_recipA(float low, std::optional<float> high) {
check_finite("Low Q for azimuthal integration", low);
check_min("Low Q for azimuthal integration", low, minQ_recipA);
// The low limit has to leave room for at least one bin below maxQ. This used to follow from the
// high limit being mandatory (high <= maxQ and high > low); once "unset" became legal, ResolveHighQ
// was left computing std::clamp(q, low + spacing, maxQ) with the lower bound above the upper one.
check_max("Low Q for azimuthal integration", low, maxQ_recipA - q_spacing);
if (high.has_value()) {
check_finite("High Q for azimuthal integration", *high);
check_max("High Q for azimuthal integration", *high, maxQ_recipA);
if (*high <= low)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"High Q must be higher than low Q");
}
requested_high_q_recipA = high;
low_q_recipA = low;
// Until ResolveHighQ runs, an unset limit keeps the value the bins were last built from.
high_q_recipA = high.value_or(high_q_recipA);
UpdateBinCount();
return *this;
}
void AzimuthalIntegrationSettings::ResolveHighQ(float detector_max_q_recipA) {
if (requested_high_q_recipA.has_value())
return;
high_q_recipA = std::clamp(detector_max_q_recipA, low_q_recipA + q_spacing, maxQ_recipA);
UpdateBinCount();
}
AzimuthalIntegrationSettings &AzimuthalIntegrationSettings::QSpacing_recipA(float input) {
check_finite("Q spacing for azimuthal integration", input);
check_min("Q spacing for azimuthal integration", input, minQ_recipA);
q_spacing = input;
UpdateBinCount();
return *this;
}
bool AzimuthalIntegrationSettings::IsSolidAngleCorrection() const {
return solid_angle_correction;
}
float AzimuthalIntegrationSettings::GetHighQ_recipA() const {
return high_q_recipA;
}
std::optional<float> AzimuthalIntegrationSettings::GetRequestedHighQ_recipA() const {
return requested_high_q_recipA;
}
float AzimuthalIntegrationSettings::GetLowQ_recipA() const {
return low_q_recipA;
}
float AzimuthalIntegrationSettings::GetQSpacing_recipA() const {
return q_spacing;
}
AzimuthalIntegrationSettings &AzimuthalIntegrationSettings::BkgEstimateQRange_recipA(float low, float high) {
check_finite("Low Q for background estimation", low);
check_finite("High Q for background estimation", high);
check_max("High Q for background estimation", high, maxQ_recipA);
check_min("Low Q for background estimation", low, minQ_recipA);
if (high <= low)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"High Q must be higher than low Q");
bkg_estimate_low_q_recipA = low;
bkg_estimate_high_q_recipA = high;
return *this;
}
float AzimuthalIntegrationSettings::GetBkgEstimateLowQ_recipA() const {
return bkg_estimate_low_q_recipA;
}
float AzimuthalIntegrationSettings::GetBkgEstimateHighQ_recipA() const {
return bkg_estimate_high_q_recipA;
}
AzimuthalIntegrationSettings &AzimuthalIntegrationSettings::PolarizationCorrection(bool input) {
polarization_correction = input;
return *this;
}
bool AzimuthalIntegrationSettings::IsPolarizationCorrection() const {
return polarization_correction;
}
AzimuthalIntegrationSettings &AzimuthalIntegrationSettings::AzimuthalBinCount(int32_t input) {
check_min("Azimuthal bin count", input, 1);
check_max("Azimuthal bin count", input, 512);
azim_bins = input;
UpdateBinCount();
return *this;
}
AzimuthalIntegrationSettings &AzimuthalIntegrationSettings::ForceCPUinFPGAWorkflow(bool input) {
force_cpu_in_fpga_workflow = input;
return *this;
}
bool AzimuthalIntegrationSettings::IsForceCPUinFPGAWorkflow() const {
return force_cpu_in_fpga_workflow;
}
int32_t AzimuthalIntegrationSettings::GetQBinCount() const {
return q_bins;
}
int32_t AzimuthalIntegrationSettings::GetAzimuthalBinCount() const {
return azim_bins;
}
int32_t AzimuthalIntegrationSettings::GetBinCount() const {
return total_bins;
}
uint16_t AzimuthalIntegrationSettings::QToBin(float q) const {
return std::min<uint16_t>(GetBinCount() - 1, std::floor(std::max(0.0f, (q - GetLowQ_recipA()) / GetQSpacing_recipA())));
}
uint16_t AzimuthalIntegrationSettings::GetBin(float q, float phi_deg) const {
if (q < low_q_recipA || q >= high_q_recipA)
return UINT16_MAX;
if (phi_deg < 0.0 || phi_deg >= 360)
return UINT16_MAX;
int16_t q_bin = std::floor((q - low_q_recipA) / q_spacing);
int16_t phi_bin = std::floor(phi_deg / 360.0f * azim_bins);
return q_bin + phi_bin * GetQBinCount();
}
void AzimuthalIntegrationSettings::UpdateBinCount() {
q_bins = std::ceil((high_q_recipA - low_q_recipA) / q_spacing);
total_bins = q_bins * azim_bins;
}