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Clarify definition of physical atom.
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src/ghostly/_ghostly.py

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -160,7 +160,8 @@ def modify(system, k_hard=100, k_soft=5, optimise_angles=True, num_optimise=10):
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else:
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bridges0[c].append(ghost)
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# Work out the indices of the other physical atoms that are connected to
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# the bridge atoms, sorted by the atom index.
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# the bridge atoms, sorted by the atom index. These are "core" physical
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# atoms, i.e. they are physical in both end states.
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physical0 = {}
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for b in bridges0:
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physical0[b] = []

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