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For the purpose of testing the added functionality in #425, I added the structure with the PDB ID5EIL to the test data. While the tests for filter.py are passing as expected, the tests test_array_conversion() in test_pbd.py and test_mmtf.py are failing.
I am particularly worried about the test case in test_mmtf.py as the atom_name annotations seem to change when reading and writing a mmtf file (which is what is being tested):
Original AtomArray: ...'CE1', 'NE2', 'H', 'HA', 'HB2', 'HB3', 'HD1', 'HD2', 'HE1', 'N'...
After writing and reloading: ...'CE1', 'NE2', 'H', 'HA', 'HB2', 'HB3', 'HD2', 'HE1', 'HE2', 'N'...
The test in test_pdb.py fails because the following error is not raised:
if hybrid36 and (array1.res_id < 1).any():
with pytest.raises(
ValueError,
match="Only positive integers can be converted "
"into hybrid-36 notation"
):
pdb_file = pdb.PDBFile()
pdb.set_structure(pdb_file, array1, hybrid36=hybrid36)
The text was updated successfully, but these errors were encountered:
t0mdavid-m
changed the title
Constistency Issues with PDB & MMTF IO for structure 5EIL
Consistency Issues with PDB & MMTF IO for structure 5EIL
Sep 18, 2022
padix-key
added a commit
to padix-key/biotite
that referenced
this issue
Sep 18, 2022
For the purpose of testing the added functionality in #425, I added the structure with the PDB ID
5EIL
to the test data. While the tests forfilter.py
are passing as expected, the teststest_array_conversion()
intest_pbd.py
andtest_mmtf.py
are failing.I am particularly worried about the test case in
test_mmtf.py
as theatom_name
annotations seem to change when reading and writing ammtf
file (which is what is being tested):Original
AtomArray
:...'CE1', 'NE2', 'H', 'HA', 'HB2', 'HB3', 'HD1', 'HD2', 'HE1', 'N'...
After writing and reloading:
...'CE1', 'NE2', 'H', 'HA', 'HB2', 'HB3', 'HD2', 'HE1', 'HE2', 'N'...
The test in
test_pdb.py
fails because the following error is not raised:The text was updated successfully, but these errors were encountered: