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multioptpy/Wrapper/mapper.py

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -586,6 +586,8 @@ def _kabsch_rmsd(pa: np.ndarray, pb: np.ndarray) -> float:
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mirror images can be superimposed with a true rotation (d = +1) for
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at least one candidate.
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"""
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if len(pa) == 0:
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return 0.0
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U, S, Vt = np.linalg.svd(pb.T @ pa)
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d = np.linalg.det(U) * np.linalg.det(Vt)
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@@ -2903,7 +2905,7 @@ def _write_priority_log(self, priority_log: str) -> None:
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node_pair_count: dict[int, int] = {}
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for item in self.queue.export_queue_status():
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nid = item["node_id"]
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node_priority[nid] = item["priority"]
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node_priority[nid] = max(node_priority.get(nid, 0.0), item["priority"])
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node_pair_count[nid] = node_pair_count.get(nid, 0) + 1
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with open(priority_log, "w", encoding="utf-8") as fh:

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