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e1cad7e
Add results class for storing analysis results
PicoCentauri Apr 29, 2021
4e9a671
Fixed Docs and PEP8 issues
PicoCentauri Apr 17, 2021
99ddda2
Some minor doc improvements
PicoCentauri Apr 17, 2021
707b1f7
Fixed typos and improved versionchanged notice
PicoCentauri Apr 29, 2021
b4424a4
Add instance comparison and tests
PicoCentauri Apr 21, 2021
f50715d
Spelling correction
PicoCentauri Apr 23, 2021
1b13405
Changed architecture of `Results`
PicoCentauri Apr 29, 2021
f8116b6
Added frames to AnalysisFromFunction
PicoCentauri Apr 24, 2021
6561cad
Added missing doc
PicoCentauri Apr 24, 2021
fcfd316
Convert lists to arrays
PicoCentauri Apr 24, 2021
a7ec35a
Revoked a change
PicoCentauri Apr 24, 2021
96d0243
Add missing word
PicoCentauri Apr 24, 2021
f9f743f
Improved __getattr__
PicoCentauri Apr 26, 2021
a7bc8aa
Better docs
PicoCentauri Apr 29, 2021
8d67b95
Better docs
PicoCentauri Apr 29, 2021
8d5db6f
Better docs
PicoCentauri Apr 29, 2021
33bba7d
PEP8 issues
PicoCentauri Apr 29, 2021
8f2871d
More and even better docs
PicoCentauri Apr 29, 2021
9ac4c4c
Consistent indention
PicoCentauri Apr 29, 2021
b460c63
PEP8 again
PicoCentauri Apr 29, 2021
7df72d6
Revoked my stupid changes
PicoCentauri Apr 29, 2021
64f701d
Add key valdiation
PicoCentauri Apr 29, 2021
c5be870
More style changes
PicoCentauri Apr 29, 2021
c874404
Restructered doc
PicoCentauri Apr 29, 2021
b5603c3
Again some PEP8 issues
PicoCentauri Apr 29, 2021
2791912
Minor docs tweaks
PicoCentauri Apr 29, 2021
2461ac6
Apply suggestions from code review
PicoCentauri Apr 29, 2021
4802db7
Changed dict -> UserDict
PicoCentauri Apr 29, 2021
f096b6b
Reworked Analysis documentation
PicoCentauri Apr 30, 2021
dae538d
Resolved recursion problem
PicoCentauri Apr 30, 2021
9030079
Fixed UserDict rewrite
PicoCentauri Apr 30, 2021
5ed700a
PEP8
PicoCentauri Apr 30, 2021
57d9201
Removed unused import
PicoCentauri Apr 30, 2021
ed7f833
Moved Raises to correct position in doc
PicoCentauri May 2, 2021
fb1523a
Fix minor typo
PicoCentauri May 2, 2021
70a1eda
Remove analysis init doc, update versionchange
PicoCentauri May 5, 2021
85940f9
Updated CHANGELOG
PicoCentauri May 5, 2021
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3 changes: 3 additions & 0 deletions package/CHANGELOG
Original file line number Diff line number Diff line change
Expand Up @@ -106,6 +106,7 @@ Fixes
* Fix syntax warning over comparison of literals using is (Issue #3066)

Enhancements
* Added `Results` class for storing analysis results (#3115, PR #3233)
* Added intra_bonds, intra_angles, intra_dihedrals etc. to return only
the connections involving atoms within the AtomGroup, instead of
including atoms outside the AtomGroup (Issue #1264, #2821, PR #3200)
Expand Down Expand Up @@ -173,6 +174,8 @@ Enhancements
checking if it can be used in parallel analysis. (Issue #2996, PR #2950)

Changes
* `GNMAnalysis`, `LinearDensity`, `PersistenceLength` and
`AnalysisFromFunction` use the `results` attribute.
* Fixed inaccurate docstring inside the RMSD class (Issue #2796, PR #3134)
* TPRParser now loads TPR files with `tpr_resid_from_one=True` by default,
which starts TPR resid indexing from 1 (instead of 0 as in 1.x) (Issue #2364, PR #3152)
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96 changes: 0 additions & 96 deletions package/MDAnalysis/analysis/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -21,102 +21,6 @@
# J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787
#

"""
:mod:`MDAnalysis.analysis` --- Analysis code based on MDAnalysis
================================================================

The :mod:`MDAnalysis.analysis` sub-package contains various recipes and
algorithms that can be used to analyze MD trajectories.

If you use them please check if the documentation mentions any specific caveats
and also if there are any published papers associated with these algorithms.

Available analysis modules
--------------------------

:mod:`~MDAnalysis.analysis.align`
Fitting and aligning of coordinate frames, including the option to
use a sequence alignment to define equivalent atoms to fit on.

:mod:`~MDAnalysis.analysis.contacts`
Analyse the number of native contacts relative to a reference
state, also known as a "q1-q2" analysis.

:mod:`~MDAnalysis.analysis.density`
Creating and manipulating densities such as the density ow water
molecules around a protein. Makes use of the external
GridDataFormats_ package.

:mod:`~MDAnalysis.analysis.distances`
Functions to calculate distances between atoms and selections; it
contains the often-used
:func:`~MDAnalysis.analysis.distances.distance_array` function.

:mod:`~MDAnalysis.analysis.hbonds`
Analyze hydrogen bonds, including both the per frame results as well
as the dynamic properties and lifetimes.

:mod:`~MDAnalysis.analysis.helix_analysis`
Analysis of helices with the HELANAL_ algorithm.

:mod:`~MDAnalysis.analysis.hole2`
Run and process output from the :program:`HOLE` program
to analyze pores, tunnels and cavities in proteins.

:mod:`~MDAnalysis.analysis.gnm`
Gaussian normal mode analysis of MD trajectories with the
help of an elastic network.

:mod:`~MDAnalysis.analysis.leaflet`
Find lipids in the upper and lower (or inner and outer) leaflet of
a bilayer; the algorithm can deal with any deformations as long as
the two leaflets are topologically distinct.

:mod:`~MDAnalysis.analysis.msd`
Implements the calculation of Mean Squared Displacements (MSDs) by the
Einstein relation.

:mod:`~MDAnalysis.analysis.nuclinfo`
Analyse the nucleic acid for the backbone dihedrals, chi, sugar
pucker, and Watson-Crick distance (minor and major groove
distances).

:mod:`~MDAnalysis.analysis.psa`
Perform Path Similarity Analysis (PSA) on a set of trajectories to measure
their mutual similarities, including the ability to perform hierarchical
clustering and generate heat map-dendrogram plots.

:mod:`~MDAnalysis.analysis.rdf`
Calculation of pair distribution functions

:mod:`~MDAnalysis.analysis.rms`
Calculation of RMSD and RMSF.

:mod:`~MDAnalysis.analysis.waterdynamics`
Analysis of water.

:mod:`~MDAnalysis.analysis.legacy.x3dna`
Analysis of helicoidal parameters driven by X3DNA_. (Note that this
module is not fully supported any more and needs to be explicitly
imported from :mod:`MDAnalysis.analysis.legacy`.)

.. _GridDataFormats: https://github.com/orbeckst/GridDataFormats
.. _HELANAL: http://www.ccrnp.ncifcrf.gov/users/kumarsan/HELANAL/helanal.html
.. _X3DNA: http://x3dna.org/

.. versionchanged:: 0.10.0
The analysis submodules are not automatically imported any more. Manually
import any submodule that you need.

.. versionchanged:: 0.16.0
:mod:`~MDAnalysis.analysis.legacy.x3dna` was moved to the
:mod:`MDAnalysis.analysis.legacy` package

.. versionchanged:: 2.0.0
Adds MSD, and changes hole for hole2.hole.

"""

__all__ = [
'align',
'base',
Expand Down
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