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ianmkenney committed Nov 8, 2023
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28 changes: 14 additions & 14 deletions mdaencore/similarity.py
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described in :footcite:p:`Tiberti2015`.
The module includes facilities for handling ensembles and trajectories through
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.
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:
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--------
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:`~MDAnalysis.core.universe.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
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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:`~MDAnalysis.core.universe.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
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