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add catch for misuse of internal moment of inertia calculation
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mjohnson541 committed Dec 13, 2019
1 parent 77bfecb commit 101b187
Showing 1 changed file with 2 additions and 1 deletion.
3 changes: 2 additions & 1 deletion rmgpy/statmech/conformer.pyx
Original file line number Diff line number Diff line change
Expand Up @@ -384,7 +384,8 @@ cdef class Conformer(RMGObject):
elif pivots[0] in top1 and pivots[1] in top1:
raise ValueError('Both pivot atoms included in top; you must specify only one pivot atom that belongs'
' with the specified top.')

elif 0 in top1:
raise ValueError('Top must be zero indexed.')
# Enumerate atoms in other top
top2 = [i + 1 for i in range(n_atoms) if i + 1 not in top1]

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