fix: prevent negative CShM values and NaN RMSD display for perfect ge…#95
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…ometries The CShM calculation could produce slightly negative values (e.g., -0.0000) for perfect octahedral geometries due to floating-point precision errors when overlapNorm exceeded 1.0. This caused: 1. CShM displaying as "-0.0000" instead of "0.0000" 2. RMSD showing "NaN" (sqrt of negative number) Fixes: - Clamp overlapNorm to [-1, 1] in shapeCalculator.js to prevent overflow - Add Math.max(0, ...) to ensure CShM is never negative - Add safeguards in qualityMetrics.js for RMSD calculation - Update all display components to handle edge cases with Math.max(0, ...) and Number.isFinite() checks
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…ometries
The CShM calculation could produce slightly negative values (e.g., -0.0000) for perfect octahedral geometries due to floating-point precision errors when overlapNorm exceeded 1.0. This caused:
Fixes: