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Fixes chi1_selections (#4108) #4109

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merged 5 commits into from
Apr 6, 2023
Merged

Fixes chi1_selections (#4108) #4109

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14ffcfd
Fixes chi1_selections (#4108)
Apr 1, 2023
abdde48
Added test_chi1_selections_non_cg
Apr 3, 2023
a2a7d58
Faster chi1_selections bug fix
Apr 4, 2023
65ea91b
make chi1_selection faster
Apr 5, 2023
b6ef5b3
More details in changelog
Apr 6, 2023
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1 change: 1 addition & 0 deletions package/AUTHORS
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Original file line number Diff line number Diff line change
Expand Up @@ -216,6 +216,7 @@ Chronological list of authors
- Xiaoxu Ruan
- Egor Marin
- Shaivi Malik
- Daniel J. Evans

External code
-------------
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2 changes: 2 additions & 0 deletions package/CHANGELOG
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Expand Up @@ -21,6 +21,7 @@ The rules for this file:
* 2.5.0

Fixes
* Fix chi1_selections incorrectly returning None (Issue #4108)
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* Fix parsing of box vector in H5MD reader (Issue #4076)
* Fix the misleading 'AtomGroup.guess_bonds()' docs and passed missing
arguments (PR #4059)
Expand All @@ -37,6 +38,7 @@ Fixes
(Issue #3336)

Enhancements
* Improved speed of chi1_selection
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* Add `progressbar_kwargs` parameter to `AnalysisBase.run` method, allowing to modify description, position etc of tqdm progressbars.
* Add a nojump transformation, which unwraps trajectories so that particle
paths are continuous. (Issue #3703, PR #4031)
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11 changes: 6 additions & 5 deletions package/MDAnalysis/core/topologyattrs.py
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Expand Up @@ -1233,15 +1233,16 @@ def chi1_selection(residue, n_name='N', ca_name='CA', cb_name='CB',
faster atom matching with boolean arrays.
"""
names = [n_name, ca_name, cb_name, cg_name]
ags = [residue.atoms.select_atoms(f"name {n}") for n in names]
atnames = residue.atoms.names
ags = [residue.atoms[np.in1d(atnames, n.split())] for n in names]
if any(len(ag) != 1 for ag in ags):
return None
return sum(ags)

transplants[Residue].append(('chi1_selection', chi1_selection))

def chi1_selections(residues, n_name='N', ca_name='CA', cb_name='CB',
cg_name='CG'):
cg_name='CG CG1 OG OG1 SG'):
"""Select list of AtomGroups corresponding to the chi1 sidechain dihedral
N-CA-CB-CG.

Expand All @@ -1266,13 +1267,13 @@ def chi1_selections(residues, n_name='N', ca_name='CA', cb_name='CB',
"""
results = np.array([None]*len(residues))
names = [n_name, ca_name, cb_name, cg_name]
keep = [all(sum(r.atoms.names == n) == 1 for n in names)
for r in residues]
keep = [all(sum(np.in1d(r.atoms.names, n.split())) == 1
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I like your updated code.

@IAlibay @richardjgowers are we ok with also updating chi1_selection() with the same solution, which avoids select_atoms()? We could do a separate PR but this seems unnecessary bureaucracy to me, unless we want a cleaner separation of work in CHANGELOG.

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Context #4109 (comment)

I based my fix on chi1_selection, which also uses atom selection. But I agree that this is slow. I wrote an alternate version that avoids atom selection. In my testing, the newest code takes 18 us while the atom selection code takes 147 us.

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I was thinking about the CHANGELOG; I had a couple ideas:

  1. List the changes to both chi1_selections and chi1_selection in a single entry in the Fixes section. Maybe something like this: "Fix chi1_selections incorrectly returning None (Issue 4108) and chi_selection running unnecessarily slowly".
  2. List the change to chi1_selections as a Fix, and the change to chi1_selection as an enhancement. Maybe "Fix chi1_selections incorrectly returning None (Issue 4108)" in Fixes, and "Improved speed of chi1_selection" in Enhancements.

I think I favor option (2). But I don't know the history or culture behind this project's CHANGELOG, so I don't have a strong opinion. And it's definitely possible there's a better option that I haven't thought of!

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(2) seems better to me

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@DanielJamesEvans I haven't heard any opposition to you updating chi1_selection() in this PR. I encourage you to add it to your PR. Once you've done so, please ping me so that I can review again.

Obviously, anyone else is also welcome to review and if dissenting opinions are voiced in other reviews we can address them then.

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Sounds good! I added the chi1_selection() update to my PR.

for n in names) for r in residues]
keepix = np.where(keep)[0]
residues = residues[keep]

atnames = residues.atoms.names
ags = [residues.atoms[atnames == n] for n in names]
ags = [residues.atoms[np.in1d(atnames, n.split())] for n in names]
results[keepix] = [sum(atoms) for atoms in zip(*ags)]
return list(results)

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6 changes: 6 additions & 0 deletions testsuite/MDAnalysisTests/core/test_atomgroup.py
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Expand Up @@ -874,6 +874,12 @@ def test_chi1_selections(self, resgroup):
rssel = [r.chi1_selection() for r in resgroup]
assert_equal(rgsel, rssel)

@pytest.mark.parametrize("resname", ["CYS", "ILE", "SER", "THR", "VAL"])
def test_chi1_selections_non_cg(self, resname, PSFDCD):
resgroup = PSFDCD.select_atoms(f"resname {resname}").residues
rgsel = resgroup.chi1_selections()
assert not any(sel is None for sel in rgsel)

@pytest.mark.parametrize("resname", ["CYSH", "ILE", "SER", "THR", "VAL"])
def test_chi1_selection_non_cg_gromacs(self, resname, TPR):
resgroup = TPR.select_atoms(f"resname {resname}").residues
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