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Description
Related to #2420
Expected behavior
The penultimate field of the ATOM and HETATM records is the element symbol: http://www.wwpdb.org/documentation/file-format-content/format33/sect9.html#ATOM. The PDB reader should read that field when present and expose it through the elements topology attribute.
Actual behavior
The element field of a PDB file is ignored. This means the element must be guessed even when provided.
Code to reproduce the behavior
import MDAnalysis as mda
from MDAnalysis.tests.datafiles import PDB_full
u = mda.Universe(PDB_full)
u.atoms.elements---------------------------------------------------------------------------
AttributeError Traceback (most recent call last)
<ipython-input-61-b55fd0543db8> in <module>
4
5 u = mda.Universe(PDB_full)
----> 6 u.atoms.elements
~/dev/mdanalysis/package/MDAnalysis/core/groups.py in __getattr__(self, attr)
2291 except selection.SelectionError:
2292 pass
-> 2293 raise AttributeError("{cls} has no attribute {attr}".format(
2294 cls=self.__class__.__name__, attr=attr))
2295
AttributeError: AtomGroup has no attribute elements
Currently version of MDAnalysis
- Which version are you using? 0.20.2-dev0 4adbd6c
- Which version of Python (
python -V)?'3.8.0 | packaged by conda-forge | (default, Nov 22 2019, 19:11:38) \n[GCC 7.3.0]' - Which operating system? Ubuntu 18.04
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