fix filter_constrained_rotors to exclude axis atom from movability check#2
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corinwagen merged 2 commits intomasterfrom Apr 10, 2026
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Bond-axis atoms (atom_i and atom_j) sit on the rotation axis and never physically move during SetDihedralDeg, so they should not disqualify a rotor. This allows boundary-attachment bonds at the edge of a pinned scaffold to be kept when only the distal fragment is free.
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Looks good, thanks for this fix! |
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Bond-axis atoms (atom_i and atom_j) sit on the rotation axis and never physically move during SetDihedralDeg, so they should not disqualify a rotor. This allows boundary-attachment bonds at the edge of a pinned scaffold to be kept when only the distal fragment is free.