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Fixed docs, returned self
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jdetle committed Jul 19, 2016
1 parent cc384f1 commit 313a174
Showing 1 changed file with 5 additions and 6 deletions.
11 changes: 5 additions & 6 deletions package/MDAnalysis/analysis/diffusionmap.py
Original file line number Diff line number Diff line change
Expand Up @@ -51,7 +51,6 @@
First load all modules and test data ::
>>> import MDAnalysis as mda
>>> import numpy as np
>>> import MDAnalysis.analysis.diffusionmap as diffusionmap
>>> from MDAnalysis.tests.datafiles import PSF, DCD
Expand Down Expand Up @@ -112,7 +111,6 @@
:mod:`~MDAnalysis.analysis.diffusionmap` and can be passed
as an initialization argument for :class:`DiffusionMap`.
>>> import MDAnalysis as mda
>>> import numpy as np
>>> import MDAnalysis.analysis.diffusionmap as diffusionmap
>>> from MDAnalysis.tests.datafiles import PSF, DCD
Expand Down Expand Up @@ -191,7 +189,7 @@ class DistanceMatrix(AnalysisBase):
----------
atoms : AtomGroup
Selected atoms in trajectory subject to dimension reduction
dist_matrix : array
dist_matrix : array, (n_frames, n_frames)
Array of all possible ij metric distances between frames in trajectory.
This matrix is symmetric with zeros on the diagonal.
Expand All @@ -205,7 +203,7 @@ def __init__(self, u, select='all', metric=rmsd, cutoff=1E0-5,
"""
Parameters
----------
u : trajectory `~MDAnalysis.core.AtomGroup.Universe`
u : universe `~MDAnalysis.core.AtomGroup.Universe`
The MD Trajectory for dimension reduction, remember that
computational cost of eigenvalue decomposition
scales at O(N^3) where N is the number of frames.
Expand Down Expand Up @@ -280,7 +278,7 @@ class DiffusionMap(object):
Attributes
----------
eigenvalues: array ()
eigenvalues: array (n_frames,)
Eigenvalues of the diffusion map
Methods
Expand Down Expand Up @@ -343,11 +341,12 @@ def run(self):
self.eigenvalues = self._eigenvals[sort_idx]
self._eigenvectors = self._eigenvectors[sort_idx]
self._calculated = True
return self

def transform(self, n_eigenvectors, time):
""" Embeds a trajectory via the diffusion map
Parameter
Parameters
---------
n_eigenvectors : int
The number of dominant eigenvectors to be used for
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