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doc/source/examples/analysis/alignment_and_rms/README.rst

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modules contain the functions used for aligning structures,
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aligning trajectories, and calculating root mean squared quantities.
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Demonstrations of alignment are in `align_structure <aligning_structure_to_another.ipynb>`__,
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`align_trajectory_first <aligning_trajectory_to_frame.ipynb>`__, and `align_trajectory <aligning_trajectory.ipynb>`__. Another example of
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generating an average structure from an alignment is demonstrated in
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`rmsf <rmsf.ipynb>`__. Typically, trajectories need to be aligned for RMSD and
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Demonstrations of alignment are in
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:ref:`/examples/analysis/alignment_and_rms/aligning_structure_to_another.ipynb`,
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:ref:`/examples/analysis/alignment_and_rms/aligning_trajectory_to_frame.ipynb`,
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and :ref:`/examples/analysis/alignment_and_rms/aligning_trajectory.ipynb`.
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Another example of generating an average structure from an alignment is demonstrated in
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:ref:`/examples/analysis/alignment_and_rms/rmsf.ipynb`.
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Typically, trajectories need to be aligned for RMSD and
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RMSF values to make sense.
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.. note::
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/examples/analysis/alignment_and_rms/rmsd
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/examples/analysis/alignment_and_rms/pairwise_rmsd
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/examples/analysis/alignment_and_rms/rmsf
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.. _rmsd: /examples/analysis/alignment_and_rms/rmsd.ipynb
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.. _pairwise: /examples/analysis/alignment_and_rms/pairwise_rmsd.ipynb
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.. _align_structure: aligning_structure_to_another.ipynb
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.. _align_trajectory: aligning_trajectory.ipynb
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.. _align_trajectory_frame: aligning_trajectory_to_frame.ipynb

doc/source/examples/analysis/trajectory_similarity/README.rst

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Trajectory similarity
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======================
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A molecular dynamics trajectory with :math:`N` atoms can be considered through a path through :math:`3N`-dimensional molecular configuration space. MDAnalysis contains a number of algorithms to compare the conformational ensembles of different trajectories. Most of these are in the :mod:`MDAnalysis.analysis.encore` module (:cite:`tiberti_encore_2015`) and compare estimated probability distributions to measure similarity. The `path similarity analysis </examples/analysis/trajectory_similarity/psa.html>`_ compares the RMSD between pairs of structures in conformation transition paths. :mod:`MDAnalysis.analysis.encore` also contains functions for evaluating the conformational convergence of a trajectory using the `similarity over conformation clusters </examples/analysis/trajectory_similarity/clustering_ensemble_similarity.html>`_ or `similarity in a reduced dimensional space </examples/analysis/trajectory_similarity/dimension_reduction_ensemble_similarity.html>`_.
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A molecular dynamics trajectory with :math:`N` atoms can be considered through a path through :math:`3N`-dimensional molecular configuration space. MDAnalysis contains a number of algorithms to compare the conformational ensembles of different trajectories. Most of these are in the :mod:`MDAnalysis.analysis.encore` module (:cite:`tiberti_encore_2015`) and compare estimated probability distributions to measure similarity.
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The :ref:`/examples/analysis/trajectory_similarity/psa.ipynb` tutorial compares the RMSD between pairs of structures in conformation transition paths.
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:mod:`MDAnalysis.analysis.encore` also contains functions for evaluating the conformational convergence of a trajectory using the
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:ref:`similarity over conformation clusters </examples/analysis/trajectory_similarity/clustering_ensemble_similarity.ipynb>`
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or :ref:`similarity in a reduced dimensional space </examples/analysis/trajectory_similarity/dimension_reduction_ensemble_similarity.ipynb>`.
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.. toctree::

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