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Restore doc pages for XTC and TRR
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Fixes #855

Also delete obsolete doc files for xdrfile.
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jbarnoud committed Jul 22, 2016
1 parent c2d5e70 commit 66f8c8a
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Showing 11 changed files with 41 additions and 53 deletions.
19 changes: 15 additions & 4 deletions package/MDAnalysis/coordinates/TRR.py
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Expand Up @@ -13,6 +13,17 @@
# MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations.
# J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787
#
"""
TRR trajectory files --- :mod:`MDAnalysis.coordinates.TRR`
==========================================================
Read and write GROMACS TRR trajectories.
See Also
--------
MDAnalysis.coordinates.XTC: Read and write GROMACS XTC trajectory files.
"""

from .XDR import XDRBaseReader, XDRBaseWriter
from ..lib.formats.libmdaxdr import TRRFile
from ..lib.mdamath import triclinic_vectors, triclinic_box
Expand All @@ -28,8 +39,8 @@ class TRRWriter(XDRBaseWriter):
corresponding value will be used as the lambda value for written TRR file.
If None is found the lambda is set to 0.
Parameter
---------
Parameters
----------
filename : str
filename of the trajectory
n_atoms : int
Expand Down Expand Up @@ -100,8 +111,8 @@ class TRRReader(XDRBaseReader):
The lambda value is written in the data dictionary of the returned TimeStep
Parameter
---------
Parameters
----------
filename : str
filename of the trajectory
convert_units : bool (optional)
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37 changes: 24 additions & 13 deletions package/MDAnalysis/coordinates/XTC.py
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Expand Up @@ -13,6 +13,17 @@
# MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations.
# J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787
#
"""
XTC trajectory files --- :mod:`MDAnalysis.coordinates.XTC`
==========================================================
Read and write GROMACS XTC trajectories.
See Also
--------
MDAnalysis.coordinates.TRR: Read and write GROMACS TRR trajectory files.
"""

from .XDR import XDRBaseReader, XDRBaseWriter
from ..lib.formats.libmdaxdr import XTCFile
from ..lib.mdamath import triclinic_vectors, triclinic_box
Expand All @@ -26,15 +37,15 @@ class XTCWriter(XDRBaseWriter):
they require significantly less disk space and the loss of precision is
usually not a problem.
Parameter
---------
filename : str
Parameters
----------
filename: str
filename of the trajectory
n_atoms : int
n_atoms: int
number of atoms to write
convert_units : bool (optional)
convert_units: bool (optional)
convert into MDAnalysis units
precision : float (optional)
precision: float (optional)
set precision of saved trjactory to this number of decimal places.
"""
format = 'XTC'
Expand All @@ -52,7 +63,7 @@ def write_next_timestep(self, ts):
Parameters
----------
ts : TimeStep
ts: TimeStep
See Also
--------
Expand Down Expand Up @@ -83,15 +94,15 @@ class XTCReader(XDRBaseReader):
require significantly less disk space and the loss of precision is usually
not a problem.
Parameter
---------
filename : str
Parameters
----------
filename: str
filename of the trajectory
convert_units : bool (optional)
convert_units: bool (optional)
convert into MDAnalysis units
sub : atomgroup (optional)
sub: atomgroup (optional)
Yeah what is that exactly
refresh_offsets : bool (optional)
refresh_offsets: bool (optional)
Recalculate offsets for random access from file. If ``False`` try to
retrieve offsets from hidden offsets file.
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@@ -1 +1,2 @@
.. automodule:: MDAnalysis.coordinates.TRR
:members:
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@@ -1 +1,2 @@
.. automodule:: MDAnalysis.coordinates.XTC
:members:

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Expand Up @@ -49,6 +49,5 @@ functionality should first read the :ref:`Trajectory API`.

coordinates/base
coordinates/core
coordinates/xdrfile
coordinates/pdbextensions

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