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testsuite/MDAnalysisTests/analysis Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -20,8 +20,9 @@ The rules for this file:
2020 * 2.11.0
2121
2222Fixes
23- * Fixes the error message for short peptide stretches inside dssp.py,
24- and showing minimum value is 6 (Issue #5046, PR #5163)
23+ * DSSP now explicitly checks for a minimum of 6 residues and raises a clear
24+ error message, unlike the previous behavior where it would fail with an
25+ incomprehensible broadcasting error at execution time (Issue #5046, PR #5163)
2526 * Fixes the verbose=False in EinsteinMSD, and only shows progress bar when
2627 verbose=True (Issue #5144, PR #5153)
2728 * Fix incorrect assignment of topology_format to format (and vice versa)
@@ -36,8 +37,6 @@ Enhancements
3637 (Issue #4679, PR #4745)
3738
3839Changes
39- * Inside the DSSP class of dssp.py file, a value error is raised for
40- value less than 6 (Issue #5046, PR #5163)
4140 * The msd.py inside analysis is changed, and ProgressBar is implemented inside
4241 _conclude_simple and _conclude_fft functions instead of tqdm (Issue #5144, PR #5153)
4342
Original file line number Diff line number Diff line change @@ -210,7 +210,7 @@ class DSSP(AnalysisBase):
210210 Parameters
211211 ----------
212212 atoms : Union[Universe, AtomGroup]
213- input at least 6 Universe or AtomGroup . In both cases, only protein residues will
213+ input Universe or AtomGroup with at least 6 protein residues . In both cases, only protein residues will
214214 be chosen prior to the analysis via `select_atoms('protein')`.
215215 Heavy atoms of the protein are then selected by name
216216 `heavyatom_names`, and hydrogens are selected by name
Original file line number Diff line number Diff line change @@ -99,14 +99,14 @@ def test_insufficient_residues_raises_error(client_DSSP):
9999 resids = protein .residues .resids
100100
101101 with pytest .raises (ValueError , match = "DSSP requires at least 6 residues" ):
102- res2 = u . select_atoms ( f" protein and resid { resids [ 0 ] } - { resids [ 1 ] } " )
102+ res2 = protein . residues [: 2 ]. atoms
103103 DSSP (res2 )
104104
105105 with pytest .raises (ValueError , match = "DSSP requires at least 6 residues" ):
106- res4 = u . select_atoms ( f" protein and resid { resids [ 0 ] } - { resids [ 3 ] } " )
106+ res4 = protein . residues [: 4 ]. atoms
107107 DSSP (res4 )
108108
109- res6 = u . select_atoms ( f" protein and resid { resids [ 0 ] } - { resids [ 5 ] } " )
109+ res6 = protein . residues [: 6 ]. atoms
110110 dssp = DSSP (res6 )
111111 result = dssp .run (** client_DSSP , stop = 1 )
112112 assert result .results .dssp .shape [1 ] == 6
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