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Anisotropy: do not report a shape the fit never produced, and read every axis

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FitShape set out.shells before running the regressions and returned early if
either weighted least-squares call failed, leaving NaN coefficients with flat and
convex both false. AnalyzeAnisotropy tested exactly those two, so it read the
failure as Linear and marked it stable: the report and _reflns.jfjoch_aniso_shape
claimed LINEAR over a shell count that suggested it meant something, with nan
printed beside it. ShapeFit now carries an explicit ok, set only once every
regression has succeeded, and result.shape_shells reports the shells the
signature was actually fitted over - none, where it was not - so the renderer and
the rebinning caution skip it and the verdict stays Undetermined.

The directional-limit line tested the first and third principal axes for a finite
d_min but not the second. ConeLimits fills each independently, so a crystal whose
outer two directions fall in cones too sparse to measure while the middle one is
well covered suppressed the whole line, the d_min spread with it. All three are
tested now.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_016L1qig74oYQzfUJJZbbxFh
This commit is contained in:
leonarski_f
2026-08-27 22:09:52 +02:00
committed by leonarski_f
co-authored by Claude Opus 5
parent e26083f039
commit f706b2d8d2
1 changed files with 17 additions and 5 deletions
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image_analysis/scale_merge/AnisotropyAnalysis.cpp
+17 -5
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@@ -612,6 +612,10 @@ namespace {
// ---------------------------------------------------------------- the s^2 signature
struct ShapeFit {
// The regressions below all ran. Distinct from shells: there can be plenty of shells and
// still no fit, and a ShapeFit that returned early carries NaN coefficients with flat and
// convex both false - which reads as a clean "Linear" to anyone testing those two alone.
bool ok = false;
int shells = 0;
double c0 = NAN, c0_err = NAN, c1 = NAN, slope_through_origin = NAN;
double curvature = NAN, curvature_err = NAN, curvature_share = NAN;
@@ -771,6 +775,7 @@ namespace {
out.convex = !out.flat && out.curvature > 0.0 && out.curvature_err > 0.0
&& out.curvature / out.curvature_err > SHAPE_Z
&& out.curvature_share > CONVEX_SHARE;
out.ok = true;
return out;
}
@@ -1236,14 +1241,17 @@ AnisotropyResult AnalyzeAnisotropy(const std::vector<MergedReflection> &merged,
// --- the resolution signature, and whether the binning decides it ---
const ShapeFit shape = FitShape(cells, constrained.b);
result.shape_shells = shape.shells;
// A fit that did not run was fitted over no shells. Reported that way rather than as the shells
// it had available, so the renderer and the cautions below do not print NaN coefficients beside a
// shell count that suggests they mean something.
result.shape_shells = shape.ok ? shape.shells : 0;
result.shape_intercept = shape.c0;
result.shape_intercept_z = shape.c0_err > 0.0 ? shape.c0 / shape.c0_err : NAN;
result.shape_slope = shape.c1;
result.shape_curvature_z = shape.curvature_err > 0.0 ? shape.curvature / shape.curvature_err : NAN;
result.shape_curvature_share = shape.curvature_share;
result.shape_residual = shape.residual;
if (shape.shells >= MIN_SHAPE_SHELLS) {
if (shape.ok && shape.shells >= MIN_SHAPE_SHELLS) {
result.shape = shape.flat ? AnisotropyShape::Flat
: shape.convex ? AnisotropyShape::Convex : AnisotropyShape::Linear;
if (std::isfinite(shape.slope_through_origin) && shape.slope_through_origin != 0.0) {
@@ -1262,7 +1270,7 @@ AnisotropyResult AnalyzeAnisotropy(const std::vector<MergedReflection> &merged,
break;
}
const ShapeFit alt_shape = FitShape(alt_cells, alt_fit.b);
if (alt_shape.shells < MIN_SHAPE_SHELLS || alt_shape.flat != shape.flat) {
if (!alt_shape.ok || alt_shape.shells < MIN_SHAPE_SHELLS || alt_shape.flat != shape.flat) {
result.shape_stable = false;
break;
}
@@ -1341,7 +1349,7 @@ AnisotropyResult AnalyzeAnisotropy(const std::vector<MergedReflection> &merged,
result.cautions.emplace_back(
"the directional deficit does not follow exp(-1/2 s^T B s), so the fitted deltaB is a fit "
"of the wrong functional form and may be an under-estimate");
if (result.shape == AnisotropyShape::Undetermined && shape.shells >= MIN_SHAPE_SHELLS)
if (result.shape == AnisotropyShape::Undetermined && result.shape_shells >= MIN_SHAPE_SHELLS)
result.cautions.emplace_back(
"the resolution signature changed when the shells were rebinned, so it is reported as "
"undetermined rather than as a measurement");
@@ -1391,7 +1399,11 @@ std::string AnisotropyToText(const AnisotropyResult &result) {
os << "\n";
if (std::isfinite(result.fold_weakening))
os << " Strongest / weakest direction at the resolution limit: " << result.fold_weakening << "x\n";
if (std::isfinite(result.d_min_axis[0]) || std::isfinite(result.d_min_axis[2])) {
// Every axis, not just the outer two: ConeLimits fills each independently, so a crystal whose
// first and third directions fall in cones too sparse to measure - but whose second is well
// covered - would otherwise suppress the whole line, d_min_spread included.
if (std::isfinite(result.d_min_axis[0]) || std::isfinite(result.d_min_axis[1])
|| std::isfinite(result.d_min_axis[2])) {
bool any_censored = false;
os << " d_min along the principal directions (<I/sigma(I)> = " << CONE_I_OVER_SIGMA
<< " in a " << CONE_HALF_ANGLE_DEG << " deg cone):";