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fix off/on
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RMeli committed Dec 27, 2024
1 parent 48b53a4 commit 6d58067
Showing 1 changed file with 13 additions and 21 deletions.
34 changes: 13 additions & 21 deletions testsuite/MDAnalysisTests/topology/test_pdb.py
Original file line number Diff line number Diff line change
Expand Up @@ -22,28 +22,20 @@
#
from io import StringIO

import pytest
import numpy as np
from numpy.testing import assert_equal, assert_allclose
import MDAnalysis as mda

from MDAnalysisTests.topology.base import ParserBase
from MDAnalysisTests.datafiles import (
PDB,
PDB_HOLE,
PDB_small,
PDB_conect,
PDB_conect2TER,
PDB_singleconect,
PDB_chainidnewres,
PDB_sameresid_diffresname,
PDB_helix,
PDB_elements,
PDB_charges,
)
from MDAnalysis.topology.PDBParser import PDBParser
import numpy as np
import pytest
from MDAnalysis import NoDataError
from MDAnalysis.guesser import tables
from MDAnalysis.topology.PDBParser import PDBParser
from numpy.testing import assert_allclose, assert_equal

from MDAnalysisTests.datafiles import (PDB, PDB_HOLE, PDB_chainidnewres,
PDB_charges, PDB_conect, PDB_conect2TER,
PDB_elements, PDB_helix,
PDB_sameresid_diffresname,
PDB_singleconect, PDB_small)
from MDAnalysisTests.topology.base import ParserBase

_PDBPARSER = mda.topology.PDBParser.PDBParser

Expand Down Expand Up @@ -394,15 +386,15 @@ def test_PDB_charges():
properly given a PDB file with a valid formal charges record.
"""
u = mda.Universe(PDB_charges)
# fmt: on
# fmt: off
formal_charges = np.array(
[
0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0
],
dtype=int
)
# fmt: off
# fmt: on
assert_equal(u.atoms.formalcharges, formal_charges)


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