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Updated changelog, and test_dssp.py
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package/CHANGELOG

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@@ -20,8 +20,9 @@ The rules for this file:
2020
* 2.11.0
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Fixes
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* Fixes the error message for short peptide stretches inside dssp.py,
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and showing minimum value is 6 (Issue #5046, PR #5163)
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* DSSP now explicitly checks for a minimum of 6 residues and raises a clear
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error message, unlike the previous behavior where it would fail with an
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incomprehensible broadcasting error at execution time (Issue #5046, PR #5163)
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* Fixes the verbose=False in EinsteinMSD, and only shows progress bar when
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verbose=True (Issue #5144, PR #5153)
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* Fix incorrect assignment of topology_format to format (and vice versa)
@@ -36,8 +37,6 @@ Enhancements
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(Issue #4679, PR #4745)
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Changes
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* Inside the DSSP class of dssp.py file, a value error is raised for
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value less than 6 (Issue #5046, PR #5163)
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* The msd.py inside analysis is changed, and ProgressBar is implemented inside
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_conclude_simple and _conclude_fft functions instead of tqdm (Issue #5144, PR #5153)
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package/MDAnalysis/analysis/dssp/dssp.py

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@@ -210,7 +210,7 @@ class DSSP(AnalysisBase):
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Parameters
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----------
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atoms : Union[Universe, AtomGroup]
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input at least 6 Universe or AtomGroup. In both cases, only protein residues will
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input Universe or AtomGroup with at least 6 protein residues. In both cases, only protein residues will
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be chosen prior to the analysis via `select_atoms('protein')`.
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Heavy atoms of the protein are then selected by name
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`heavyatom_names`, and hydrogens are selected by name

testsuite/MDAnalysisTests/analysis/test_dssp.py

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@@ -99,14 +99,14 @@ def test_insufficient_residues_raises_error(client_DSSP):
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resids = protein.residues.resids
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with pytest.raises(ValueError, match="DSSP requires at least 6 residues"):
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res2 = u.select_atoms(f"protein and resid {resids[0]}-{resids[1]}")
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res2 = protein.residues[:2].atoms
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DSSP(res2)
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with pytest.raises(ValueError, match="DSSP requires at least 6 residues"):
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res4 = u.select_atoms(f"protein and resid {resids[0]}-{resids[3]}")
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res4 = protein.residues[:4].atoms
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DSSP(res4)
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res6 = u.select_atoms(f"protein and resid {resids[0]}-{resids[5]}")
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res6 = protein.residues[:6].atoms
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dssp = DSSP(res6)
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result = dssp.run(**client_DSSP, stop=1)
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assert result.results.dssp.shape[1] == 6

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