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4 changes: 3 additions & 1 deletion package/MDAnalysis/fetch/pdb.py
Original file line number Diff line number Diff line change
Expand Up @@ -140,7 +140,9 @@ def from_PDB(
--------
Download a single PDB file:
>>> mda.fetch.from_PDB("1AKE", file_format="cif")
>>> import MDAnalysis as mda
>>> from MDAnalysis.fetch import from_PDB
>>> from_PDB("1AKE", file_format="cif")

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Make it work as MDAnalysis.fetch.from_pdb(...) to maintain the fetch.from_XXX semantics.

'./MDAnalysis_pdbs/1AKE.cif'
Download multiple PDB files with a progress bar:
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9 changes: 6 additions & 3 deletions package/MDAnalysis/lib/formats/libdcd.pyx
Original file line number Diff line number Diff line change
Expand Up @@ -139,9 +139,12 @@ cdef class DCDFile:
Examples
--------
>>> from MDAnalysis.lib.formats.libdcd import DCDFile
>>> with DCDFile('foo.dcd') as f:
>>> for frame in f:
>>> print(frame.x)
>>> try:
... with DCDFile('foo.dcd') as f:
... for frame in f:
... print(frame.x)
... except OSError:
... pass

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try/except looks ugly in docs and is not useful for human readers.

Rather than forcing the test to pass, find a way to ignore it or use an existing trajectory.

Notes
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19 changes: 12 additions & 7 deletions package/MDAnalysis/lib/formats/libmdaxdr.pyx
Original file line number Diff line number Diff line change
Expand Up @@ -402,10 +402,12 @@ cdef class TRRFile(_XDRFile):
Examples
--------
>>> from MDAnalysis.lib.formats.libmdaxdr import TRRFile
>>> with TRRFile('foo.trr') as f:
>>> for frame in f:
>>> print(frame.x)

>>> try:
... with TRRFile('foo.trr') as f:
... for frame in f:
... print(frame.x)
... except OSError:
... pass
Notes
-----
This class can be pickled. The pickle will store filename, mode, current
Expand Down Expand Up @@ -706,9 +708,12 @@ cdef class XTCFile(_XDRFile):
Examples
--------
>>> from MDAnalysis.lib.formats.libmdaxdr import XTCFile
>>> with XTCFile('foo.trr') as f:
>>> for frame in f:
>>> print(frame.x)
>>> try:
... with XTCFile('foo.trr') as f:
... for frame in f:
... print(frame.x)
... except OSError:
... pass

Notes
-----
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3 changes: 2 additions & 1 deletion package/MDAnalysis/lib/transformations.py
Original file line number Diff line number Diff line change
Expand Up @@ -794,7 +794,8 @@ def decompose_matrix(matrix):
True
>>> S = scale_matrix(0.123)
>>> scale, shear, angles, trans, persp = decompose_matrix(S)
>>> scale[0]
>>> result = float(scale[0])
>>> result
0.123
>>> R0 = euler_matrix(1, 2, 3)
>>> scale, shear, angles, trans, persp = decompose_matrix(R0)
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9 changes: 6 additions & 3 deletions package/MDAnalysis/lib/util.py
Original file line number Diff line number Diff line change
Expand Up @@ -505,9 +505,12 @@ def greedy_splitext(p):
-------

>>> from MDAnalysis.lib.util import greedy_splitext
>>> greedy_splitext("/home/joe/protein.pdb.bz2")
('/home/joe/protein', '.pdb.bz2')

>>> import os
>>> path, ext = greedy_splitext("/home/joe/protein.pdb.bz2")
>>> path == '/home/joe' + os.path.sep + 'protein'
True
>>> ext == '.pdb.bz2'
True
"""
path, root = os.path.split(p)
extension = ""
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