Skip to content

Commit

Permalink
docs, :class: method for referencing MDA Universe
Browse files Browse the repository at this point in the history
  • Loading branch information
cadeduckworth committed Feb 1, 2023
1 parent 7da781b commit 8ac9549
Showing 1 changed file with 9 additions and 8 deletions.
17 changes: 9 additions & 8 deletions mdpow/workflows/dihedrals.py
Original file line number Diff line number Diff line change
Expand Up @@ -14,6 +14,7 @@
depending on the desired results. Complete automation encompassed in
:func:`~mdpow.workflows.dihedrals.automated_dihedral_analysis`.
.. autofunction:: automated_dihedral_analysis
.. autodata:: SMARTS_DEFAULT
:annotation: = [!#1]~[!$(*#*)&!D1]-!@[!$(*#*)&!D1]~[!#1]
.. autofunction:: build_universe
Expand All @@ -25,7 +26,7 @@
.. autofunction:: periodic_angle
.. autofunction:: dihedral_violins
.. autofunction:: plot_violins
.. autofunction:: automated_dihedral_analysis
"""

import os
Expand Down Expand Up @@ -69,12 +70,12 @@
"""

def build_universe(dirname):
"""Builds a universe from the :code:`water/Coulomb/0000` project
topology and trajectory.
"""Builds :class:`~MDAnalysis.core.universe.Universe` from :code:`water/Coulomb/0000`
project topology and trajectory.
Used for RDKit conversion by :func:`~mdpow.workflows.dihedrals.rdkit_conversion`
Used by :func:`~mdpow.workflows.dihedrals.rdkit_conversion`
and :func:`~mdpow.workflows.dihedrals.dihedral_indices` to obtain indices for
the dihedral atom groups. Returns an MDAnalysis Universe object.
the dihedral atom groups.
:keywords:
Expand All @@ -91,7 +92,7 @@ def build_universe(dirname):
:returns:
*u*
:class:`MDAnalysis.Universe` object
:class:`~MDAnalysis.core.universe.Universe` object
"""

Expand All @@ -103,8 +104,8 @@ def build_universe(dirname):
return u

def rdkit_conversion(u, resname):
"""Converts the solute (:code:`resname`) of an MDAnalysis Universe object to
RDKit for use with a SMARTS selection string to identify dihedral atom groups.
"""Converts the solute, :code:`resname`, of :class:`~MDAnalysis.core.universe.Universe` to
:mod:`RDKit` for use with a SMARTS selection string to identify dihedral atom groups.
Accepts an MDAnalysis Universe object made with
:func:`~mdpow.workflows.dihedrals.build_universe` and a :code:`resname` as input
Expand Down

0 comments on commit 8ac9549

Please sign in to comment.