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Fix anomalous completeness approaching 200%

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In anomalous mode (Friedel mates kept separate) unique_reflections counts
I+ and I- of each acentric reflection as two unique members, but the
possible-reflection count used the merged ASU, so completeness approached
200%. Count each acentric possible reflection twice (centric once) when not
merging Friedel mates, matching how unique_reflections is counted; verified
overall completeness 99.7% on the HEWL rotation set.

Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
This commit is contained in:
leonarski_f
2026-06-25 20:43:04 +02:00
co-authored by Claude Opus 4.8
parent 6e3c52bf91
commit 18d9c8ad63
1 changed files with 8 additions and 3 deletions
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image_analysis/scale_merge/Merge.cpp
+8 -3
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@@ -478,7 +478,8 @@ void CalcPossibleReflections(int space_group_number ,
double d_min,
double d_max,
const ResolutionShells &shells,
std::vector<ShellAccum> &acc) {
std::vector<ShellAccum> &acc,
bool merge_friedel) {
gemmi::UnitCell gemmi_cell = cell;
const gemmi::SpaceGroup *sg = gemmi::find_spacegroup_by_number(space_group_number);
if (sg == nullptr)
@@ -487,6 +488,7 @@ void CalcPossibleReflections(int space_group_number ,
// Generate unique reflections
std::vector<gemmi::Miller> possible_hkls = gemmi::make_miller_vector(gemmi_cell, sg, d_min, d_max, true);
const gemmi::GroupOps gops = sg->operations();
CrystalLattice lattice(cell);
const auto astar = lattice.Astar();
const auto bstar = lattice.Bstar();
@@ -503,7 +505,10 @@ void CalcPossibleReflections(int space_group_number ,
continue;
const int s = *shell;
if (s >= 0 && s < acc.size())
acc[s].possible++;
// Anomalous (no Friedel merge): an acentric reflection has two unique members (I+ and I-),
// a centric one only one — match how unique_reflections is counted, so completeness stays
// <=100% instead of approaching 200%.
acc[s].possible += (merge_friedel || gops.is_reflection_centric(hkl)) ? 1 : 2;
}
}
@@ -556,7 +561,7 @@ MergeStatistics MergeOnTheFly::MergeStats(const std::vector<MergedReflection> &m
if (reference_cell.has_value())
CalcPossibleReflections(space_group_number, reference_cell.value(),
d_min_pad, d_max_pad, shells, acc);
d_min_pad, d_max_pad, shells, acc, scaling_settings.GetMergeFriedel());
CorrelationCoefficient cc_half_overall;
CorrelationCoefficient cc_ref_overall;