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v1.0.0-rc.181 (#92)
* Rugnux: Several rotation sweeps of one crystal are merged as one dataset (`rugnux a_master.h5 b_master.h5`), on a common indexing and cell, with a non-isomorphous sweep left out and reported; `--sweeps separate` processes each sweep on its own. Bruker `.sfrm` frames and imgCIF files with a full goniometer axis chain are read.
* Rugnux: More robust rotation processing - a retry with a more sensitive spot finder when no lattice is found, a self-consistent detector distance, long axes and doubled cells tested as hypotheses, a `-C` supercell multiple stepped down, and each ice ring merged, down-weighted or rejected on its own.
* Rugnux: Serial stills are merged with a partiality-aware error model, reported as `ERROR_MODEL_A/B/C` with no ISa or R_merge/R_meas/R_pim; runs without `-S` have an overall intensity scale about 0.86-0.88 times that of earlier versions, with unchanged statistics. A second crystal form is left out of the merge and reported, the indexing ambiguity is resolved more reliably, and `--model` no longer influences processing.
* Rugnux: The reported CC1/2 is the standard unweighted one, which can be lower than before on sweeps with weak frames; ISa comes with a 95% interval (`ISA_LOW`/`ISA_HIGH`).
* Rugnux: Model refinement adds anisotropic/TLS, local NCS and twin refinement where R-free supports them; building waters and relabelling ions is now off by default (`--refine-solvent` turns it on).
* NXmx: A detector of several modules is written as `module_0` ... `module_N` only, so DIALS reads each module as its own panel.
* Other: JPEG previews use a bundled encoder (libjpeg-turbo no longer needed), Rugnux prints how to cite it, and the release archives contain the HTML documentation.

Reviewed-on: #92
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-11-02 12:05:20 +01:00

115 lines
6.3 KiB
C++

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#pragma once
#include <array>
#include <cstdint>
#include <optional>
#include <string>
#include <vector>
#include "../common/CompressedImage.h"
#include "ImgCIF.h"
// PILATUS miniCBF: an ASCII header, four separator bytes, then one byte-offset compressed image.
// No CIF parser and no libcbf are needed - every value is on a "# " comment line or a MIME line.
namespace minicbf {
// The four bytes that end the MIME header and begin the binary section.
inline constexpr unsigned char BINARY_SEPARATOR[4] = {0x0c, 0x1a, 0x04, 0xd5};
struct Header {
std::string detector; // "PILATUS3 6M, S/N 60-0136"
int64_t nx = 0; // fast dimension (columns)
int64_t ny = 0; // slow dimension (rows)
int64_t nelem = 0; // pixel count declared by the MIME header
double pixel_x_m = 0;
double pixel_y_m = 0;
double thickness_m = 0;
std::string material = "Si"; // NORMALISED: the file says "Silicon", the rest of the code wants "Si"
double distance_m = 0;
double beam_x_px = 0;
double beam_y_px = 0;
double wavelength_A = 0;
double start_angle_deg = 0;
double angle_increment_deg = 0;
double two_theta_deg = 0;
// Goniometer head angles and the per-image increment of each, in degrees. A writer spells "this
// head has no such axis" as -9999, which is a sentinel and not an angle, so an axis the header
// does not really carry is absent here rather than 9999 degrees away from zero.
std::optional<double> chi_deg;
std::optional<double> omega_deg;
std::optional<double> kappa_deg;
double chi_increment_deg = 0;
double phi_increment_deg = 0;
double omega_increment_deg = 0;
double exposure_s = 0;
double period_s = 0;
int64_t count_cutoff = 0; // saturation
// "# Polarization 0.990": the fraction of the beam polarized in the horizontal plane (0.5 is
// unpolarized). Absent where the line is missing or says "None".
std::optional<double> polarization_fraction;
std::string axis_name = "omega";
bool byte_offset = false; // the only conversion supported
// The imgCIF axis table the CBF template block carries after the "# " lines, as the file states
// it: vectors in the imgCIF laboratory frame (Z from the sample towards the source, Y opposite
// gravity, X completing a right-handed set). Turning them into any other frame is the caller's
// business, not this format reader's. Most headers carry no such table and leave all of these
// empty, which is not the same as their stating the usual mounting.
std::optional<std::array<double, 3>> fast_direction; // laboratory direction of a +1 column step
std::optional<std::array<double, 3>> slow_direction; // ... of a +1 row step
std::optional<std::array<double, 3>> spindle_axis; // the base goniometer rotation axis
// The goniometer rotation axis carried by the base one, stated in the base axis' own frame. A
// head whose inner circle is INCLINED - a fixed-chi stage, a kappa arm - says so only here: its
// "# Chi" and "# Kappa" lines read zero because no such circle is driven. Empty where the table
// states one rotation axis only, which is every Eulerian head.
std::optional<std::array<double, 3>> inner_spindle_axis;
std::optional<std::array<double, 3>> detector_axis; // the detector's own rotation axis: a 2theta arm
// "# Oscillation_axis X.CW +SLOW". Some writers say which of the two image directions the spindle
// runs along instead of stating a vector. The axis NAME on that line is a poor discriminator (see
// ScansPhi, and note that the one header carrying both a name and a table says "X" where its table
// says Y) but this token is not: where both are present they agree.
bool spindle_along_slow = false;
// A full imgCIF header - CBFlib's own form, which Bruker's APEX writes when it converts frames -
// states none of the "# " lines and says everything in its CIF tables instead. Where the header
// has no "# Pixel_size" line and those tables are there, this holds them, and the scalar fields
// above that the tables state (pixel size, wavelength, Count_cutoff, exposure, detector) are
// filled in from them. The geometry is the reader's to work out from the axis chain.
std::optional<imgcif::Description> imgcif;
};
// Whether the sweep turns PHI rather than the base (omega) axis. What moved is the axis with a
// non-zero increment - a header routinely carries a "# Phi" angle for a phi that stands still - so
// the name is consulted only when no increment is stated at all. It is a poor discriminator: some
// writers put a direction convention there ("X.CW") instead of an axis name.
bool ScansPhi(const Header &h);
// Byte offset of the binary section (just past the separator), or nothing if there is none.
std::optional<size_t> FindBinarySection(const uint8_t *data, size_t size);
// Parse the ASCII header. Pass the bytes BEFORE the separator; headers are not a fixed size (one
// Diamond I24 set carries 6335 bytes, well past a 4 kB guess), so never parse a fixed prefix.
Header ParseHeader(const char *data, size_t size);
// Header + pixels of one file, read from disk.
Header Read(const std::string &path, std::vector<int32_t> &out);
// The same, decoding into memory the caller already has (one read of the file, no extra copy).
// The compressed file is read through scratch, which the caller keeps between frames: a fresh
// vector per image is megabytes of allocation and of zeroing nothing ever reads.
// Throws if the image does not fit in capacity pixels.
Header ReadInto(const std::string &path, int32_t *out, size_t capacity, std::vector<uint8_t> &scratch);
// The whole file read into buf, header parsed and checked, without decoding the pixels: the byte-offset
// stream starts at binary_start. For a consumer that decodes it itself - on the device, where there is one.
Header ReadCompressed(const std::string &path, RawByteBuffer &buf, size_t &binary_start);
// Header only - reads just enough of the file to reach the separator. Cheap enough to call per
// frame for the rotation angles.
Header ReadHeader(const std::string &path);
} // namespace minicbf