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v1.0.0-rc.175 (#85)
* Rugnux: Processes a collection live while jfjoch_broker writes it (`rugnux <master.h5> <broker URL>`).
* Rugnux: Processing starts on the first images and confirms its choices once all are in, so analysis can begin during collection.
* Rugnux: Faster processing, especially on servers with several GPUs and CPU sockets and on computers without a GPU (`--no-gpu`, macOS).
* Rugnux: Uses much less GPU memory, so large data sets stay on the GPU of smaller cards, and a data set too large for the card is processed on the CPU instead.
* Rugnux: On macOS, Bragg integration runs on the Apple GPU.
* Rugnux: Better handling of twinning and pseudo-symmetry, with the twin hypothesis written as `<prefix>_twin_<SG>.mtz`, and a wrong `--model` no longer confirms the data or decides the hand.
* Rugnux: `--model` accepts predicted (AlphaFold) models and falls back to molecular replacement when the model is not placed as a rigid body (experimental `--mr` forces it), settling space group, hand and twinning and writing a different answer as `<prefix>_mr.mtz`.
* Rugnux: Molecular replacement is faster and settles the space group in more cases with several copies in the asymmetric unit.
* Rugnux: Deposition-ready mmCIF, a richer report, and numbered steps on the terminal with the full log in `<prefix>_log.txt`; `_P1.mtz`, `--estimate-beam-center` and `--beam-center-search` are removed.
* Rugnux: The beam-stop shadow is found correctly on tilted detectors.
* Rugnux: Stills files that record a stationary goniometer axis get the default stills geometry refinement.
* jfjoch_viewer: "Analyze dataset" uses the same defaults as a bare `rugnux <file>`, and shows the results of processed CBF, marCCD and SMV sweeps.
* jfjoch_viewer: The Files panel refreshes on F5 and every few seconds, and the plot type and other selections stay put during live collection.
* jfjoch_writer: Memory stays bounded and old data files are closed efficiently on long runs, any failure ends the run in an error state the broker is told about, and the master file appears only after its data files; the ZeroMQ pusher logs when a stalled writer makes it drop images.
* Fixes: The TCP image pusher no longer blocks the broker's receiver, GPU out-of-memory failures stop with a clear message, and the XDS plugin masks module and chip edges.

---------

Co-authored-by: Filip Leonarski <jungfrau@filips-mac-mini.home>
Reviewed-on: #85
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-10-16 15:34:43 +02:00

263 lines
11 KiB
C++

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#include <algorithm>
#include <cmath>
#include "AdaptiveSpotFinderCPU.h"
#include "AdaptiveThreshold.h"
AdaptiveSpotFinderCPU::AdaptiveSpotFinderCPU(const AzimuthalIntegrationMapping &in_mapping)
: ImageSpotFinderCPU(static_cast<int32_t>(in_mapping.GetWidth()),
static_cast<int32_t>(in_mapping.GetHeight())),
mapping(in_mapping) {
const size_t nbins = mapping.GetBinNumber();
ring_sum.assign(nbins, 0);
ring_sum2.assign(nbins, 0);
ring_cnt.assign(nbins, 0);
ring_mean.assign(nbins, 0.0f);
ring_sigma.assign(nbins, 0.0f);
ring_thr.assign(nbins + 1, INFINITY); // the last entry is for pixels outside every ring
ring_bkg.assign(nbins, NAN);
ring_bits.assign(OutputSize(), 0);
ring_hist.assign(nbins * HIST_VALUES, 0);
azint_sum.assign(nbins, 0.0f);
azint_sum2.assign(nbins, 0.0f);
azint_count.assign(nbins, 0);
}
void AdaptiveSpotFinderCPU::GetProfile(AzimuthalIntegrationProfile &profile) const {
profile.Clear(mapping);
profile.Add(azint_sum, azint_sum2, azint_count);
}
// Per-ring background statistics with iterated peak exclusion following peakfinder8:
// Barty et al. (2014) J. Appl. Cryst. 47, 1118-1131
// Per-ring mean/variance from the raw (photon) image: a plain pass over every valid pixel, then
// sigma-clip passes keeping only pixels within clip_k sigma of the current ring mean, which removes
// the Bragg peaks from the background estimate.
void AdaptiveSpotFinderCPU::ResetRings() {
std::fill(ring_sum.begin(), ring_sum.end(), 0);
std::fill(ring_sum2.begin(), ring_sum2.end(), 0);
std::fill(ring_cnt.begin(), ring_cnt.end(), 0);
std::fill(ring_hist.begin(), ring_hist.end(), 0);
ring_overflow.clear();
if (fuse_azint) {
std::fill(azint_sum.begin(), azint_sum.end(), 0.0f);
std::fill(azint_sum2.begin(), azint_sum2.end(), 0.0f);
std::fill(azint_count.begin(), azint_count.end(), 0);
}
}
void AdaptiveSpotFinderCPU::BeginRings() {
ResetRings();
rings_from_blocks = true;
}
// The plain pass over pixels [first, first + n): the histogram of each ring's values, from which
// PlainRings() takes the integer sums, and the fused profile when asked for. One loop reads each pixel
// once for both.
void AdaptiveSpotFinderCPU::AccumulateRingsBlock(const ImagePreprocessorBuffer &image, size_t first, size_t n) {
const auto &pixel_to_bin = mapping.GetPixelToBin();
const size_t nbins = ring_sum.size();
const float *corrections = mapping.Corrections().data();
uint32_t *hist = ring_hist.data();
// Consecutive pixels mostly share a ring, so the ring's profile sums are held in locals while they
// do and written back when the ring changes: the same additions in the same order, without a store
// and a reload of the same address on every pixel. Values outside the histogram are listed by a
// second loop, run only when the block has any.
bool overflow = false;
size_t cur = nbins; // the ring held in the locals below; nbins = none
float az_sum = 0.0f, az_sum2 = 0.0f;
uint32_t az_cnt = 0;
for (size_t pxl = first; pxl < first + n; ++pxl) {
const int32_t v = image[pxl];
if (v == INT32_MIN || v == INT32_MAX) continue; // bad / saturated
const uint16_t b = pixel_to_bin[pxl];
if (b >= nbins) continue; // masked / out of range (UINT16_MAX)
if (static_cast<uint32_t>(v) < HIST_VALUES)
hist[v * nbins + b] += 1;
else
overflow = true;
if (!fuse_azint) continue;
if (b != cur) {
if (cur != nbins) {
azint_sum[cur] = az_sum;
azint_sum2[cur] = az_sum2;
azint_count[cur] = az_cnt;
}
cur = b;
az_sum = azint_sum[b];
az_sum2 = azint_sum2[b];
az_cnt = azint_count[b];
}
const float val = static_cast<float>(v) * corrections[pxl];
const float val_sq = val * val;
az_sum += val;
az_sum2 += val_sq;
++az_cnt;
}
if (cur != nbins) {
azint_sum[cur] = az_sum;
azint_sum2[cur] = az_sum2;
azint_count[cur] = az_cnt;
}
if (overflow)
for (size_t pxl = first; pxl < first + n; ++pxl) {
const int32_t v = image[pxl];
if (v == INT32_MIN || v == INT32_MAX) continue;
const uint16_t b = pixel_to_bin[pxl];
if (b >= nbins) continue;
if (v < 0 || v >= HIST_VALUES)
ring_overflow.emplace_back(b, v);
}
}
// A sigma-clip pass over the plain pass's values: each distinct value of a ring meets the same test the
// pixels holding it would, and its pixels are added as a count. Integer sums, so with nothing clipped
// (clip_k = INFINITY) they are the plain sums over the pixels themselves.
void AdaptiveSpotFinderCPU::ClipRings(float clip_k) {
const size_t nbins = ring_sum.size();
std::fill(ring_sum.begin(), ring_sum.end(), 0);
std::fill(ring_sum2.begin(), ring_sum2.end(), 0);
std::fill(ring_cnt.begin(), ring_cnt.end(), 0);
const auto keep = [&](uint16_t b, int32_t v) {
if (std::isinf(clip_k)) return true;
const float lo = ring_mean[b] - clip_k * ring_sigma[b];
const float hi = ring_mean[b] + clip_k * ring_sigma[b];
return !(v < lo || v > hi); // exclude peaks / outliers
};
for (int32_t v = 0; v < HIST_VALUES; ++v)
for (size_t b = 0; b < nbins; ++b) {
const uint32_t n = ring_hist[v * nbins + b];
if (n == 0 || !keep(static_cast<uint16_t>(b), v)) continue;
ring_sum[b] += static_cast<int64_t>(n) * v;
ring_sum2[b] += static_cast<uint64_t>(n) * static_cast<uint64_t>(static_cast<int64_t>(v) * v);
ring_cnt[b] += n;
}
for (const auto &[b, v] : ring_overflow) {
if (!keep(b, v)) continue;
ring_sum[b] += v;
ring_sum2[b] += static_cast<uint64_t>(static_cast<int64_t>(v) * v);
ring_cnt[b] += 1;
}
}
void AdaptiveSpotFinderCPU::UpdateRingStatistics() {
const size_t nbins = ring_sum.size();
for (size_t b = 0; b < nbins; ++b) {
if (ring_cnt[b] > 0) {
const double m = static_cast<double>(ring_sum[b]) / ring_cnt[b];
const double var = std::max(0.0, static_cast<double>(ring_sum2[b]) / ring_cnt[b] - m * m);
ring_mean[b] = static_cast<float>(m);
ring_sigma[b] = static_cast<float>(std::sqrt(var));
}
}
}
void AdaptiveSpotFinderCPU::Detect(const ImagePreprocessorBuffer &image,
const SpotFindingSettings &settings) {
const size_t nbins = ring_sum.size();
// --- Stage A: robust per-ring background (one plain pass + two sigma-clip passes) ---
if (!rings_from_blocks) {
ResetRings();
AccumulateRingsBlock(image, 0, static_cast<size_t>(width) * height);
}
rings_from_blocks = false;
ClipRings(INFINITY);
UpdateRingStatistics();
ClipRings(3.0f);
UpdateRingStatistics();
ClipRings(3.0f);
UpdateRingStatistics();
// --- Stage B: per-ring threshold from the single portable knob E (false pixels / frame) ---
int64_t n_total = 0;
double g_sum = 0.0, g_sum2 = 0.0;
for (size_t b = 0; b < nbins; ++b) {
n_total += ring_cnt[b];
g_sum += static_cast<double>(ring_sum[b]);
g_sum2 += static_cast<double>(ring_sum2[b]);
}
if (n_total == 0) {
// Nothing valid to threshold against: leave no strong pixels for ExtractSpots to build on.
std::fill(output_buffer.begin(), output_buffer.end(), 0);
std::fill(ring_bkg.begin(), ring_bkg.end(), NAN);
return;
}
for (size_t b = 0; b < nbins; ++b)
ring_bkg[b] = (ring_cnt[b] < adaptive_threshold::MIN_RING_PIXELS) ? NAN : ring_mean[b];
const double E = std::max(1.0f, settings.false_pixels_per_frame);
double p = E / static_cast<double>(n_total);
p = std::min(std::max(p, 1e-9), 0.1);
const float z = static_cast<float>(adaptive_threshold::NormalQuantile(1.0 - p));
// whole-frame fallback background for rings too sparse to trust on their own
const double g_mean = g_sum / n_total;
const double g_sigma = std::sqrt(std::max(0.0, g_sum2 / n_total - g_mean * g_mean));
const float g_thr = adaptive_threshold::RingThreshold(static_cast<float>(g_mean),
static_cast<float>(g_sigma), p, z);
for (size_t b = 0; b < nbins; ++b)
ring_thr[b] = (ring_cnt[b] < adaptive_threshold::MIN_RING_PIXELS)
? g_thr
: adaptive_threshold::RingThreshold(ring_mean[b], ring_sigma[b], p, z);
// --- Stage C: the ring threshold, intersected with the classic local-box SNR test ---
std::fill(ring_bits.begin(), ring_bits.end(), 0);
if (settings.signal_to_noise_threshold <= 0.0f) {
// No local test asked for: the ring threshold alone decides, as the fixed photon floor
// alone would in the classic finder.
for (int32_t row = 0; row < height; row++)
FlagRow(image, row);
output_buffer = ring_bits;
return;
}
// The ring threshold IS the photon floor here, so the local pass must not apply another one.
SpotFindingSettings local = settings;
local.photon_count_threshold = 0;
// Only the ring pixels survive the intersection, so the local test is asked of those alone. They
// are flagged row by row as the local pass reaches each row, which saves reading the image for it.
DetectAt(image, local, ring_bits, [&](int32_t row) { FlagRow(image, row); });
}
void AdaptiveSpotFinderCPU::FlagRow(const ImagePreprocessorBuffer &image, int32_t row) {
const auto &pixel_to_bin = mapping.GetPixelToBin();
const auto nbins = static_cast<uint32_t>(ring_thr.size() - 1); // ring_thr[nbins] is +inf
const float *thr = ring_thr.data();
const int32_t *img = image.data();
const uint16_t *bin = pixel_to_bin.data();
const size_t first = static_cast<size_t>(row) * width;
const size_t end = first + width;
// Saturated is strong, bad is not, and a pixel outside every ring (bin >= nbins) meets the +inf
// threshold. Written without branches and a word of 32 pixels at a time, so that the loop vectorises.
const auto strong = [&](size_t pxl) -> uint32_t {
const int32_t v = img[pxl];
const uint32_t b = std::min<uint32_t>(bin[pxl], nbins);
return (v == INT32_MAX) | ((v != INT32_MIN) & (v >= thr[b]));
};
size_t pxl = first;
while (pxl < end && pxl % 32 != 0) {
ring_bits[pxl / 32] |= strong(pxl) << (pxl % 32);
++pxl;
}
for (; pxl + 32 <= end; pxl += 32) {
uint32_t word = 0;
for (uint32_t j = 0; j < 32; ++j)
word |= strong(pxl + j) << j;
ring_bits[pxl / 32] |= word;
}
for (; pxl < end; ++pxl)
ring_bits[pxl / 32] |= strong(pxl) << (pxl % 32);
}