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Jungfraujoch/image_analysis/bragg_prediction/RockingSlice.h
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v1.0.0-rc.173 (#83)
* jfjoch_broker: Optional per-dataset authentication - statistics, images and plots can require a bearer token, which jfjoch_viewer supports.
* jfjoch_viewer: Dark mode and a theme-matched colour scheme, a magnifier panel, and simpler contrast and background controls.
* Rugnux: Multiple performance improvements on GPU and CPU (CPU-only processing up to 40% faster, faster image decoding on ARM), with unchanged results.
* Rugnux: `--model` rigid-body refinement runs on the GPU, and the model-validation check is faster and more reliable.
* Rugnux: Improved scaling and merging - error model, outlier rejection, absorption correction and French-Wilson amplitudes now agree more closely with XDS and ctruncate.
* Rugnux: Improved integration - radial background on powder and ice rings, crowded rotation data keep their reflections, and CPU-only builds integrate large unit cells as GPU builds do.
* Rugnux: More robust detector geometry - measured beam centre, X-ray bandwidth and goniometer rate, and geometry refinement accepted only on significant evidence.
* Rugnux: Merged files are written in the standard setting, or in the setting of a reference MTZ, structure-factor mmCIF or model, with its free-R flags.
* Rugnux: Richer report - ice and powder rings, further lattices, superstructure candidates and mosaicity, with warnings worded as prompts to check.
* Rugnux: Clear error messages when a data set needs more GPU or host memory than is available.

Reviewed-on: #83
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-09-29 15:57:32 +02:00

43 lines
2.2 KiB
C

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#pragma once
// Where on its rocking curve a rotation frame records a reflection.
//
// The rocking curve is a Gaussian in the rotation angle, centred on the exact diffracting condition,
// and a frame records the part of it inside its own oscillation: [phi - w/2, phi + w/2] in the
// convention of the rotation predictor, where phi is the frame's offset from that condition and
// c1 = zeta / (sqrt(2) sigma_M) is the curve's reciprocal width. The flux-weighted centre of that slice
// is the mean of a truncated normal,
//
// c = (exp(-a^2) - exp(-b^2)) / (2 sqrt(pi) c1 p), a = (phi - w/2) c1, b = (phi + w/2) c1,
//
// with p the slice's mass - the partiality. A frame whose oscillation straddles the condition
// symmetrically gets c = 0; one that only catches the curve's tail gets a c of up to several curve
// widths.
//
// It matters because the recorded spot is not fixed on the detector while the crystal rotates through
// the curve: it walks along its Debye ring, one detector velocity per radian of rotation, and a partial
// recorded at c sits c times that velocity from the exact-condition position. Measured on rotation
// data the walk follows this c with slope ~1 (0.9 at high angle, where the r1 centroid it was measured
// with is truncated least), and at |zeta| < 0.2 it is pixels - the reflection moves nearly tangent to
// the Ewald sphere, so its curve is wide and the spot travels far along the ring while it lasts.
#include <cmath>
#ifdef __CUDACC__
#define ROCKING_SLICE_HD __host__ __device__ inline
#else
#define ROCKING_SLICE_HD inline
#endif
// Flux-weighted centre of the frame's slice of the rocking curve, relative to the exact diffracting
// condition, in radians of rotation. partiality is the slice's own mass (the caller has it already).
ROCKING_SLICE_HD float RockingSliceCentroid_rad(float phi, float half_wedge, float c1, float partiality) {
if (!(partiality > 0.0f) || !(c1 > 0.0f))
return 0.0f;
const float a = (phi - half_wedge) * c1, b = (phi + half_wedge) * c1;
return (expf(-a * a) - expf(-b * b)) / (2.0f * sqrtf(3.14159265f) * c1 * partiality);
}