Skip to content
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
1 change: 1 addition & 0 deletions package/AUTHORS
Original file line number Diff line number Diff line change
Expand Up @@ -275,6 +275,7 @@ Chronological list of authors
- Harshit Gajjela
- Kunj Sinha
- Ayush Agarwal
- Parth Uppal

External code
-------------
Expand Down
1 change: 1 addition & 0 deletions package/CHANGELOG
Original file line number Diff line number Diff line change
Expand Up @@ -42,6 +42,7 @@ Fixes
DSSP by porting upstream PyDSSP 0.9.1 fix (Issue #4913)

Enhancements
* Reduces duplication of code in _apply() function (Issue #5247, PR #5294)
* Added new top-level `MDAnalysis.fetch` module (PR #4943)
* Added new function `MDAnalysis.fetch.from_PDB` to download structure files from wwPDB
using `pooch` as optional dependency (Issue #4907, PR #4943)
Expand Down
79 changes: 20 additions & 59 deletions package/MDAnalysis/core/selection.py
Original file line number Diff line number Diff line change
Expand Up @@ -253,6 +253,19 @@ def __init__(self, parser, tokens):
def apply(self, *args, **kwargs):
return self._apply(*args, **kwargs).asunique(sorted=self.parser.sorted)

def _apply_match_by_resnames(self, group, target_resnames):
"""Helper function to select atoms based on residue name matches in the topology."""
resnames = group.universe._topology.resnames
nmidx = resnames.nmidx[group.resindices]

matches = [
ix
for (nm, ix) in resnames.namedict.items()
if nm in target_resnames
]

return group[np.isin(nmidx, matches)]


class AllSelection(Selection):
token = "all"
Expand Down Expand Up @@ -1193,17 +1206,7 @@ class ProteinSelection(Selection):
}

def _apply(self, group):
resname_attr = group.universe._topology.resnames
# which values in resname attr are in prot_res?
matches = [
ix
for (nm, ix) in resname_attr.namedict.items()
if nm in self.prot_res
]
# index of each atom's resname
nmidx = resname_attr.nmidx[group.resindices]
# intersect atom's resname index and matches to prot_res
return group[np.isin(nmidx, matches)]
return self._apply_match_by_resnames(group, self.prot_res)


class NucleicSelection(Selection):
Expand Down Expand Up @@ -1263,15 +1266,7 @@ class NucleicSelection(Selection):
}

def _apply(self, group):
resnames = group.universe._topology.resnames
nmidx = resnames.nmidx[group.resindices]

matches = [
ix for (nm, ix) in resnames.namedict.items() if nm in self.nucl_res
]
mask = np.isin(nmidx, matches)

return group[mask]
return self._apply_match_by_resnames(group, self.nucl_res)


class WaterSelection(Selection):
Expand Down Expand Up @@ -1308,17 +1303,7 @@ class WaterSelection(Selection):
}

def _apply(self, group):
resnames = group.universe._topology.resnames
nmidx = resnames.nmidx[group.resindices]

matches = [
ix
for (nm, ix) in resnames.namedict.items()
if nm in self.water_res
]
mask = np.isin(nmidx, matches)

return group[mask]
return self._apply_match_by_resnames(group, self.water_res)


class BackboneSelection(ProteinSelection):
Expand Down Expand Up @@ -1350,13 +1335,7 @@ def _apply(self, group):
group = group[np.isin(nmidx, name_matches)]

# filter by resnames
resname_matches = [
ix for (nm, ix) in resnames.namedict.items() if nm in self.prot_res
]
nmidx = resnames.nmidx[group.resindices]
group = group[np.isin(nmidx, resname_matches)]

return group.unique
return self._apply_match_by_resnames(group, self.prot_res).unique


class NucleicBackboneSelection(NucleicSelection):
Expand Down Expand Up @@ -1388,13 +1367,7 @@ def _apply(self, group):
group = group[np.isin(nmidx, name_matches)]

# filter by resnames
resname_matches = [
ix for (nm, ix) in resnames.namedict.items() if nm in self.nucl_res
]
nmidx = resnames.nmidx[group.resindices]
group = group[np.isin(nmidx, resname_matches)]

return group.unique
return self._apply_match_by_resnames(group, self.nucl_res).unique


class BaseSelection(NucleicSelection):
Expand Down Expand Up @@ -1445,13 +1418,7 @@ def _apply(self, group):
group = group[np.isin(nmidx, name_matches)]

# filter by resnames
resname_matches = [
ix for (nm, ix) in resnames.namedict.items() if nm in self.nucl_res
]
nmidx = resnames.nmidx[group.resindices]
group = group[np.isin(nmidx, resname_matches)]

return group.unique
return self._apply_match_by_resnames(group, self.nucl_res).unique


class NucleicSugarSelection(NucleicSelection):
Expand Down Expand Up @@ -1480,13 +1447,7 @@ def _apply(self, group):
group = group[np.isin(nmidx, name_matches)]

# filter by resnames
resname_matches = [
ix for (nm, ix) in resnames.namedict.items() if nm in self.nucl_res
]
nmidx = resnames.nmidx[group.resindices]
group = group[np.isin(nmidx, resname_matches)]

return group.unique
return self._apply_match_by_resnames(group, self.nucl_res).unique


class PropertySelection(Selection):
Expand Down
Loading