diff --git a/.doctrees/encore/similarity.doctree b/.doctrees/encore/similarity.doctree index d44b0f9..d6d6b91 100644 Binary files a/.doctrees/encore/similarity.doctree and b/.doctrees/encore/similarity.doctree differ diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle index 17f9608..e526b31 100644 Binary files a/.doctrees/environment.pickle and b/.doctrees/environment.pickle differ diff --git a/.doctrees/index.doctree b/.doctrees/index.doctree index c7575ed..9d28b94 100644 Binary files a/.doctrees/index.doctree and b/.doctrees/index.doctree differ diff --git a/_modules/mdaencore/similarity.html b/_modules/mdaencore/similarity.html index 5a7b6a7..80a8109 100644 --- a/_modules/mdaencore/similarity.html +++ b/_modules/mdaencore/similarity.html @@ -138,11 +138,11 @@
described in :footcite:p:`Tiberti2015`.
The module includes facilities for handling ensembles and trajectories through
-the :class:`Universe` class, performing clustering or dimensionality reduction
-of the ensemble space, estimating multivariate probability distributions from
-the input data, and more. ENCORE can be used to compare experimental and
-simulation-derived ensembles, as well as estimate the convergence of
-trajectories from time-dependent simulations.
+the :class:`~MDAnalysis.core.universe.Universe` class, performing clustering
+or dimensionality reduction of the ensemble space, estimating multivariate
+probability distributions from the input data, and more. ENCORE can be used to
+compare experimental and simulation-derived ensembles, as well as estimate the
+convergence of trajectories from time-dependent simulations.
ENCORE includes three different methods for calculations of similarity measures
between ensembles implemented in individual functions:
@@ -1188,13 +1188,13 @@ Source code for mdaencore.similarity
--------
To calculate the Clustering Ensemble similarity, two ensembles are
created as Universe object using a topology file and two trajectories. The
- topology- and trajectory files used are obtained from the MDAnalysis
- test suite for two different simulations of the protein AdK.
- To use a different clustering method, set the parameter clustering_method
- (Note that the sklearn module must be installed). Likewise, different parameters
- for the same clustering method can be explored by adding different
- instances of the same clustering class.
- Here the simplest case of just two instances of :class:`Universe` is illustrated:
+ topology- and trajectory files used are obtained from the MDAnalysis test
+ suite for two different simulations of the protein AdK. To use a different
+ clustering method, set the parameter clustering_method (Note that the
+ sklearn module must be installed). Likewise, different parameters for the
+ same clustering method can be explored by adding different instances of
+ the same clustering class. Here the simplest case of just two instances
+ of :class:`~MDAnalysis.core.universe.Universe` is illustrated:
>>> from MDAnalysis import Universe
>>> import mdaencore as encore
@@ -1471,8 +1471,8 @@ Source code for mdaencore.similarity
To use a different dimensional reduction methods, simply set the
parameter dimensionality_reduction_method. Likewise, different parameters
for the same clustering method can be explored by adding different
- instances of the same method class.
- Here the simplest case of comparing just two instances of :class:`Universe` is
+ instances of the same method class. Here the simplest case of comparing
+ just two instances of :class:`~MDAnalysis.core.universe.Universe` is
illustrated:
>>> from MDAnalysis import Universe
@@ -1487,7 +1487,7 @@ Source code for mdaencore.similarity
In addition to the quantitative similarity estimate, the dimensional
reduction can easily be visualized, see the ``Example`` section in
- :mod:`mdaencore.dimensionality_reduction.reduce_dimensionality``
+ :mod:`mdaencore.dimensionality_reduction.reduce_dimensionality`
"""
diff --git a/_sources/index.rst.txt b/_sources/index.rst.txt
index 4540722..c14f24c 100644
--- a/_sources/index.rst.txt
+++ b/_sources/index.rst.txt
@@ -19,7 +19,7 @@ ensembles described in :footcite:p:`LindorffLarsen2009`. The implementation and
are described in :footcite:p:`Tiberti2015`.
The module includes facilities for handling ensembles and trajectories through
-the :class:`Universe` class, performing clustering or dimensionality reduction
+the :class:`~MDAnalysis.core.universe.Universe` class, performing clustering or dimensionality reduction
of the ensemble space, estimating multivariate probability distributions from
the input data, and more. ENCORE can be used to compare experimental and
simulation-derived ensembles, as well as estimate the convergence of
diff --git a/encore/similarity.html b/encore/similarity.html
index 6beb497..8285f03 100644
--- a/encore/similarity.html
+++ b/encore/similarity.html
@@ -151,11 +151,11 @@
The implementation and examples are also further
described in [2].
The module includes facilities for handling ensembles and trajectories through
-the Universe
class, performing clustering or dimensionality reduction
-of the ensemble space, estimating multivariate probability distributions from
-the input data, and more. ENCORE can be used to compare experimental and
-simulation-derived ensembles, as well as estimate the convergence of
-trajectories from time-dependent simulations.
+the Universe
class, performing clustering
+or dimensionality reduction of the ensemble space, estimating multivariate
+probability distributions from the input data, and more. ENCORE can be used to
+compare experimental and simulation-derived ensembles, as well as estimate the
+convergence of trajectories from time-dependent simulations.
ENCORE includes three different methods for calculations of similarity measures
between ensembles implemented in individual functions:
@@ -414,13 +414,13 @@ Functions for ensemble comparisonsExamples
To calculate the Clustering Ensemble similarity, two ensembles are
created as Universe object using a topology file and two trajectories. The
-topology- and trajectory files used are obtained from the MDAnalysis
-test suite for two different simulations of the protein AdK.
-To use a different clustering method, set the parameter clustering_method
-(Note that the sklearn module must be installed). Likewise, different parameters
-for the same clustering method can be explored by adding different
-instances of the same clustering class.
-Here the simplest case of just two instances of Universe
is illustrated:
+topology- and trajectory files used are obtained from the MDAnalysis test
+suite for two different simulations of the protein AdK. To use a different
+clustering method, set the parameter clustering_method (Note that the
+sklearn module must be installed). Likewise, different parameters for the
+same clustering method can be explored by adding different instances of
+the same clustering class. Here the simplest case of just two instances
+of Universe
is illustrated:
>>> from MDAnalysis import Universe
>>> import mdaencore as encore
>>> from MDAnalysis.tests.datafiles import PSF, DCD, DCD2
@@ -521,8 +521,8 @@ Functions for ensemble comparisonsUniverse is
+instances of the same method class. Here the simplest case of comparing
+just two instances of Universe
is
illustrated:
>>> from MDAnalysis import Universe
>>> import mdaencore as encore
@@ -537,7 +537,7 @@ Functions for ensemble comparisonsExample section in
-mdaencore.dimensionality_reduction.reduce_dimensionality`
+mdaencore.dimensionality_reduction.reduce_dimensionality
@@ -622,13 +622,13 @@ Function referenceExamples
To calculate the Clustering Ensemble similarity, two ensembles are
created as Universe object using a topology file and two trajectories. The
-topology- and trajectory files used are obtained from the MDAnalysis
-test suite for two different simulations of the protein AdK.
-To use a different clustering method, set the parameter clustering_method
-(Note that the sklearn module must be installed). Likewise, different parameters
-for the same clustering method can be explored by adding different
-instances of the same clustering class.
-Here the simplest case of just two instances of Universe
is illustrated:
+topology- and trajectory files used are obtained from the MDAnalysis test
+suite for two different simulations of the protein AdK. To use a different
+clustering method, set the parameter clustering_method (Note that the
+sklearn module must be installed). Likewise, different parameters for the
+same clustering method can be explored by adding different instances of
+the same clustering class. Here the simplest case of just two instances
+of Universe
is illustrated:
>>> from MDAnalysis import Universe
>>> import mdaencore as encore
>>> from MDAnalysis.tests.datafiles import PSF, DCD, DCD2
@@ -976,8 +976,8 @@ Function referenceUniverse is
+instances of the same method class. Here the simplest case of comparing
+just two instances of Universe
is
illustrated:
>>> from MDAnalysis import Universe
>>> import mdaencore as encore
@@ -992,7 +992,7 @@ Function referenceExample section in
-mdaencore.dimensionality_reduction.reduce_dimensionality`
+mdaencore.dimensionality_reduction.reduce_dimensionality
diff --git a/index.html b/index.html
index 21d446d..1b32aea 100644
--- a/index.html
+++ b/index.html
@@ -115,7 +115,7 @@ Welcome to mdaencore’s documentation![1]. The implementation and examples
are described in [2].
The module includes facilities for handling ensembles and trajectories through
-the Universe
class, performing clustering or dimensionality reduction
+the Universe
class, performing clustering or dimensionality reduction
of the ensemble space, estimating multivariate probability distributions from
the input data, and more. ENCORE can be used to compare experimental and
simulation-derived ensembles, as well as estimate the convergence of