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Description
Expected behavior
This is related to: #2110 (comment)
As per its docstring, the MOL2Writer should take in either an atomgroup or a universe.
Actual behavior
Passing a universe causes a failure in encode_block when calling bondgroup = obj.bonds.atomgroup_intersection(obj, strict=True).
Code to reproduce the behavior
import MDAnalysis as mda
from MDAnalysis.tests.datafiles import mol2_comments_header
from MDAnalysis.coordinates.MOL2 import MOL2Writer
u = mda.Universe(mol2_comments_header)
with MOL2Writer("test.mol2", n_atoms=9) as w:
for i, ts in enumerate(u.trajectory):
w.write(u)Current version of MDAnalysis
- Which version are you using? (run
python -c "import MDAnalysis as mda; print(mda.__version__)") 0.20.2-dev0 - Which version of Python (
python -V)? 3.7.7 - Which operating system? Ubuntu 20.04 LTS
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