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ScaleAndMerge: Further improvement

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This commit is contained in:
leonarski_f
2026-02-08 14:36:06 +01:00
parent fb493e8ac2
commit 068ea2eea7
2 changed files with 90 additions and 22 deletions
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image_analysis/scale_merge/ScaleAndMerge.cpp
+74 -16
View File
@@ -126,7 +126,8 @@ struct IntensityResidual {
half_wedge_rad_(wedge_deg * M_PI / 180.0 / 2.0),
c1_(std::sqrt(2.0) * SafeInv(static_cast<double>(r.zeta), 1.0)),
s2_(s2),
refine_b_(refine_b) {}
refine_b_(refine_b),
partiality_model_(partiality_model) {}
template<typename T>
bool operator()(const T* const log_k,
@@ -138,7 +139,7 @@ struct IntensityResidual {
const T Itrue = ceres::exp(log_Itrue[0]);
T partiality = T(1.0);
if (partiality_model) {
if (partiality_model_) {
// partiality = 0.5 * [ erf( (Δφ+Δω/2) * (sqrt(2)*η/ζ) ) - erf( (Δφ-Δω/2) * (sqrt(2)*η/ζ) ) ]
const T arg_plus = T(delta_phi_rad_ + half_wedge_rad_) * (T(c1_) * mosaicity_rad[0]);
const T arg_minus = T(delta_phi_rad_ - half_wedge_rad_) * (T(c1_) * mosaicity_rad[0]);
@@ -162,7 +163,21 @@ struct IntensityResidual {
double c1_;
double s2_;
bool refine_b_;
bool partiality_model;
bool partiality_model_;
};
struct ScaleRegularizationResidual {
explicit ScaleRegularizationResidual(double sigma_k)
: inv_sigma_(SafeInv(sigma_k, 1.0)) {}
template <typename T>
bool operator()(const T* const log_k, T* residual) const {
const T k = ceres::exp(log_k[0]);
residual[0] = (k - T(1.0)) * T(inv_sigma_);
return true;
}
double inv_sigma_;
};
} // namespace
@@ -257,8 +272,17 @@ ScaleMergeResult ScaleAndMergeReflectionsCeres(const std::vector<Reflection>& ob
std::vector<double> b(nimg, 0.0);
std::vector<double> log_Itrue(nhkl, 0.0);
// Global mosaicity (radians)
double mosaicity_rad = opt.mosaicity_init_rad;
auto deg2rad = [](double deg) { return deg * M_PI / 180.0; };
// Mosaicity: either global or per-image (always stored in radians internally)
std::vector<double> mosaicity_rad;
double mosaicity_rad_global = deg2rad(opt.mosaicity_init_deg);
if (opt.mosaicity_per_image) {
mosaicity_rad.assign(nimg, deg2rad(opt.mosaicity_init_deg));
} else {
mosaicity_rad_global = deg2rad(opt.mosaicity_init_deg);
}
// Initialize Itrue from per-HKL median of observed intensities (rough; model contains partiality/LP)
{
@@ -282,26 +306,36 @@ ScaleMergeResult ScaleAndMergeReflectionsCeres(const std::vector<Reflection>& ob
ceres::Problem problem;
std::unique_ptr<ceres::LossFunction> loss;
std::unique_ptr<ceres::LossFunction> loss;
if (opt.use_huber_loss) {
loss = std::make_unique<ceres::HuberLoss>(opt.huber_delta);
}
bool partiality_model = opt.wedge_deg > 0.0;
const bool partiality_model = opt.wedge_deg > 0.0;
for (const auto& o : obs) {
double* mosaicity_block = opt.mosaicity_per_image ? &mosaicity_rad[o.img_slot] : &mosaicity_rad_global;
auto* cost = new ceres::AutoDiffCostFunction<IntensityResidual, 1, 1, 1, 1, 1>(
new IntensityResidual(*o.r, o.sigma, opt.wedge_deg, o.s2, opt.refine_b_factor,
partiality_model));
new IntensityResidual(*o.r, o.sigma, opt.wedge_deg, o.s2, opt.refine_b_factor, partiality_model));
problem.AddResidualBlock(cost,
loss.get(),
&log_k[o.img_slot],
&b[o.img_slot],
&mosaicity_rad,
mosaicity_block,
&log_Itrue[o.hkl_slot]);
}
// Optional Kabsch-like regularization for k: (k - 1)/sigma
if (opt.regularize_scale_to_one) {
for (int i = 0; i < nimg; ++i) {
auto* rcost = new ceres::AutoDiffCostFunction<ScaleRegularizationResidual, 1, 1>(
new ScaleRegularizationResidual(opt.scale_regularization_sigma));
problem.AddResidualBlock(rcost, nullptr, &log_k[i]);
}
}
// Fix gauge freedom: anchor first image scale to 1.0
if (opt.fix_first_image_scale && nimg > 0) {
log_k[0] = 0.0;
@@ -322,13 +356,27 @@ ScaleMergeResult ScaleAndMergeReflectionsCeres(const std::vector<Reflection>& ob
}
}
// Mosaicity refinement + bounds (degrees -> radians)
if (!opt.refine_mosaicity) {
problem.SetParameterBlockConstant(&mosaicity_rad);
if (opt.mosaicity_per_image) {
for (int i = 0; i < nimg; ++i)
problem.SetParameterBlockConstant(&mosaicity_rad[i]);
} else {
problem.SetParameterBlockConstant(&mosaicity_rad_global);
}
} else {
if (opt.mosaicity_min_rad)
problem.SetParameterLowerBound(&mosaicity_rad, 0, *opt.mosaicity_min_rad);
if (opt.mosaicity_max_rad)
problem.SetParameterUpperBound(&mosaicity_rad, 0, *opt.mosaicity_max_rad);
const std::optional<double> min_rad = opt.mosaicity_min_deg ? std::optional<double>(deg2rad(*opt.mosaicity_min_deg)) : std::nullopt;
const std::optional<double> max_rad = opt.mosaicity_max_deg ? std::optional<double>(deg2rad(*opt.mosaicity_max_deg)) : std::nullopt;
if (opt.mosaicity_per_image) {
for (int i = 0; i < nimg; ++i) {
if (min_rad) problem.SetParameterLowerBound(&mosaicity_rad[i], 0, *min_rad);
if (max_rad) problem.SetParameterUpperBound(&mosaicity_rad[i], 0, *max_rad);
}
} else {
if (min_rad) problem.SetParameterLowerBound(&mosaicity_rad_global, 0, *min_rad);
if (max_rad) problem.SetParameterUpperBound(&mosaicity_rad_global, 0, *max_rad);
}
}
ceres::Solver::Options options;
@@ -346,6 +394,15 @@ ScaleMergeResult ScaleAndMergeReflectionsCeres(const std::vector<Reflection>& ob
out.image_b_factor[i] = opt.refine_b_factor ? b[i] : 0.0;
}
// Export mosaicity (degrees) to result
if (opt.mosaicity_per_image) {
out.mosaicity_deg.resize(nimg);
for (int i = 0; i < nimg; ++i)
out.mosaicity_deg[i] = mosaicity_rad[i] * 180.0 / M_PI;
} else {
out.mosaicity_deg = { mosaicity_rad_global * 180.0 / M_PI };
}
// Reverse maps for merged output
std::vector<HKLKey> slotToHKL(nhkl);
for (const auto& kv : hklToSlot) {
@@ -367,7 +424,8 @@ ScaleMergeResult ScaleAndMergeReflectionsCeres(const std::vector<Reflection>& ob
const double Itrue = std::exp(log_Itrue[h]);
const double zeta = static_cast<double>(o.r->zeta);
const double c1 = std::sqrt(2.0) * (mosaicity_rad / zeta);
const double mosa_i = opt.mosaicity_per_image ? mosaicity_rad[i] : mosaicity_rad_global;
const double c1 = std::sqrt(2.0) * (mosa_i / zeta);
const double delta_phi_rad = static_cast<double>(o.r->delta_phi) * M_PI / 180.0;
const double partiality = partiality_model ?
image_analysis/scale_merge/ScaleAndMerge.h
+16 -6
View File
@@ -35,16 +35,23 @@ struct ScaleMergeOptions {
// If false, keep them separate by including a sign flag in the HKL key.
bool merge_friedel = true;
// --- New: parameters for Kabsch(XDS)-style partiality model ---
// --- Kabsch(XDS)-style partiality model ---
// Rotation range (wedge) used in partiality calculation.
// Set to 0 to disable partiality correction.
double wedge_deg = 1.0;
// Refine global mosaicity (sigma, in radians). If false, mosaicity is fixed.
// --- Mosaicity (user input in degrees; internally converted to radians) ---
// If true, refine mosaicity. If mosaicity_per_image==true, refine one value per image.
bool refine_mosaicity = true;
double mosaicity_init_rad = 0.003; // ~0.17 deg
std::optional<double> mosaicity_min_rad = 1e-5;
std::optional<double> mosaicity_max_rad = 0.2; // generous upper bound
bool mosaicity_per_image = true;
double mosaicity_init_deg = 0.17; // ~0.003 rad
std::optional<double> mosaicity_min_deg = 1e-3;
std::optional<double> mosaicity_max_deg = 20.0;
// --- Optional: regularize per-image scale k towards 1 (Kabsch-like) ---
bool regularize_scale_to_one = false;
double scale_regularization_sigma = 0.05;
};
struct MergedReflection {
@@ -60,7 +67,10 @@ struct ScaleMergeResult {
std::vector<double> image_scale_k;
std::vector<double> image_b_factor;
std::vector<int> image_ids;
// If mosaicity_per_image==true, one value per image (degrees). Otherwise size is 1 (global).
std::vector<double> mosaicity_deg;
};
ScaleMergeResult ScaleAndMergeReflectionsCeres(const std::vector<Reflection>& observations,
const ScaleMergeOptions& opt = {});
const ScaleMergeOptions& opt = {});