Merge branch 'master' into 71-joss-paper

CHANGES

@@ -14,8 +14,14 @@ The rules for this file:
 
 ------------------------------------------------------------------------------
 
+**/**/**** xiki-tempula
+
+
 08/07/2024 orbeckst, xiki-tempula
 
+Enhancements
+  - Add a tutorial section in the documentation (issue #382, PR #379).
+
   * 2.3.1
 
 Changes:

README.md

@@ -10,6 +10,10 @@
 
 3. Estimators for obtaining free energies directly from this data, using best-practices approaches for multistate Bennett acceptance ratio (MBAR) [Shirts2008](#shirts2008) and BAR (from [pymbar](http://pymbar.readthedocs.io/)) and thermodynamic integration (TI).
 
+## Documentation
+
+The documentation is hosted on [Read the Docs](https://alchemlyb.readthedocs.io/en/latest/).
+
 ## Installation
 
 **Install** via `pip` from [PyPi (alchemlyb)](https://pypi.org/project/alchemlyb):

docs/index.rst

@@ -83,6 +83,7 @@ We also welcome code contributions: have a look at our `Developer Guide`_. Open
     :caption: User Documentation
 
     install
+    tutorial
     parsing
     preprocessing
     estimators

docs/parsing.rst

@@ -1,6 +1,8 @@
 .. module:: alchemlyb.parsing
 
 
+.. _parsing:
+
 Parsing data files
 ==================
 **alchemlyb** features parsing submodules for getting raw data from different software packages into common data structures that can be used directly by its :ref:`subsamplers <subsampling>` and :ref:`estimators <estimators>`.

docs/tutorial.rst

@@ -0,0 +1,155 @@
+Tutorial
+========
+
+In this tutorial, we will demonstrate how to use **alchemlyb** with test data
+from `alchemtest`_. This guide provides a general introduction to the tool with
+minimal explanations. For more detailed information, please refer to the
+relevant sections of the documentation.
+
+Parsing the Free Energy Data
+----------------------------
+
+**alchemlyb** requires free energy data obtained from alchemical simulations.
+In this example, we use free energy data from Gromacs. Instructions for
+reading data from other MD engines are available in the
+documentation on :ref:`parsing files <parsing>`. We load the free energy data into a
+:mod:`pandas.DataFrame`: ::
+
+    >>> from alchemtest.gmx import load_benzene
+    >>> from alchemlyb.parsing.gmx import extract_u_nk
+
+    >>> bz = load_benzene().data
+    >>> u_nk_list = [extract_u_nk(xvg, T=300) for xvg in bz['Coulomb']]
+    >>> u_nk_list[0]
+                             0.0      0.25       0.5       0.75        1.0
+    time    fep-lambda
+    0.0     0.0         0.309323  3.656838  7.004353  10.351867  13.699382
+    10.0    0.0         0.308844  2.616688  4.924532   7.232375   9.540219
+    20.0    0.0         0.300940  1.626739  2.952538   4.278337   5.604135
+    30.0    0.0         0.309712  1.579647  2.849583   4.119518   5.389453
+    40.0    0.0         0.299979  2.255386  4.210794   6.166202   8.121609
+    ...                      ...       ...       ...        ...        ...
+    39960.0 0.0         0.309339  2.999887  5.690435   8.380983  11.071532
+    39970.0 0.0         0.304674  2.313761  4.322848   6.331935   8.341022
+    39980.0 0.0         0.305687  2.047583  3.789479   5.531375   7.273271
+    39990.0 0.0         0.303546  3.174116  6.044686   8.915256  11.785826
+    40000.0 0.0         0.314376  3.021203  5.728030   8.434858  11.141684
+
+    [4001 rows x 5 columns]
+
+Decorrelating the Data
+----------------------
+
+The :class:`~alchemlyb.estimators.MBAR` estimator requires decorrelated data.
+Various options for decorrelating the data are available in the relevant
+documentation on :ref:`subsampling data <subsampling>`. Here, we decorrelate the data using the
+following code. ::
+
+    >>> from alchemlyb.preprocessing.subsampling import decorrelate_u_nk
+
+    >>> decorrelated_u_nk_list = [decorrelate_u_nk(u_nk) for u_nk in u_nk_list]
+    >>> decorrelated_u_nk_list[0]
+                             0.0      0.25       0.5       0.75        1.0
+    time    fep-lambda
+    0.0     0.0         0.309323  3.656838  7.004353  10.351867  13.699382
+    20.0    0.0         0.300940  1.626739  2.952538   4.278337   5.604135
+    40.0    0.0         0.299979  2.255386  4.210794   6.166202   8.121609
+    60.0    0.0         0.308315  2.284146  4.259977   6.235809   8.211640
+    80.0    0.0         0.301432  1.397817  2.494203   3.590589   4.686975
+    ...                      ...       ...       ...        ...        ...
+    39920.0 0.0         0.305202  2.420299  4.535396   6.650492   8.765589
+    39940.0 0.0         0.307156 -0.552737 -1.412630  -2.272523  -3.132416
+    39960.0 0.0         0.309339  2.999887  5.690435   8.380983  11.071532
+    39980.0 0.0         0.305687  2.047583  3.789479   5.531375   7.273271
+    40000.0 0.0         0.314376  3.021203  5.728030   8.434858  11.141684
+
+    [2001 rows x 5 columns]
+
+Estimating Free Energy
+----------------------
+
+We estimate the free energy using the :class:`~alchemlyb.estimators.MBAR`
+method. More estimators are available in the section on
+:ref:`free energy estimators <estimators>`. ::
+
+    >>> from alchemlyb.estimators import MBAR
+    >>> import pandas as pd
+
+    >>> mbar = MBAR()
+    >>> mbar.fit(pd.concat(decorrelated_u_nk_list))
+    >>> mbar.delta_f_
+              0.00      0.25      0.50      0.75      1.00
+    0.00  0.000000  1.613595  2.553407  2.983336  3.039517
+    0.25 -1.613595  0.000000  0.939812  1.369741  1.425922
+    0.50 -2.553407 -0.939812  0.000000  0.429929  0.486110
+    0.75 -2.983336 -1.369741 -0.429929  0.000000  0.056181
+    1.00 -3.039517 -1.425922 -0.486110 -0.056181  0.000000
+
+
+Free energy difference between :math:`\lambda = 0` and :math:`\lambda = 1` is ::
+
+    >>> mbar.delta_f_.loc[0.00, 1.00]
+    3.039517
+
+Plotting the Diagnostics
+------------------------
+
+We can plot the diagnostics of the estimator to assess the
+:ref:`overlap metrics <plot_overlap_matrix>`. More information on diagnostics
+is available in the relevant section on :ref:`visualisation <visualisation>`: ::
+
+    >>> from alchemlyb.visualisation import plot_mbar_overlap_matrix
+    >>> ax = plot_mbar_overlap_matrix(mbar.overlap_matrix)
+    >>> ax.figure.savefig('O_MBAR.pdf', bbox_inches='tight', pad_inches=0.0)
+
+This will generate a plot that looks like the one below:
+
+.. figure:: images/O_MBAR.png
+
+Automated workflow
+------------------
+
+The above manual workflow can be automated using the :mod:`~alchemlyb.workflows.ABFE`
+workflow class, which demonstrates a best practice implementation for using **alchemlyb** in a end-to-end fashion.
+
+.. SeeAlso::
+   See the :ref:`ABFE workflow <abfe-workflow>` section of the documentation for
+   more details on how to use :mod:`~alchemlyb.workflows.ABFE`.
+
+*Absolute binding free energy* (ABFE) calculations can be analyzed with
+two lines of code in a fully automated manner.
+All parameters are set when invoking :class:`~alchemlyb.workflows.abfe.ABFE`
+and reasonable defaults are chosen for any parameters not set explicitly. The two steps are to
+
+1. initialize an instance of the :class:`~alchemlyb.workflows.abfe.ABFE` class
+2. invoke the :meth:`~alchemlyb.workflows.ABFE.run` method to execute the
+   complete workflow.
+
+As an example, we again use data from a GROMACS ABFE simulation that is available
+in alchemtest_. In this case, executing the workflow would look similar
+to the following code ::
+
+    >>> from alchemtest.gmx import load_ABFE
+    >>> from alchemlyb.workflows import ABFE
+    >>> # Obtain the path of the data
+    >>> import os
+    >>> dir = os.path.dirname(load_ABFE()['data']['complex'][0])
+    >>> print(dir)
+    'alchemtest/gmx/ABFE/complex'
+    >>> workflow = ABFE(units='kcal/mol', software='GROMACS', dir=dir,
+    >>>                 prefix='dhdl', suffix='xvg', T=298, outdirectory='./')
+    >>> workflow.run(skiptime=10, uncorr='dhdl', threshold=50,
+    >>>              estimators=('MBAR', 'BAR', 'TI'), overlap='O_MBAR.pdf',
+    >>>              breakdown=True, forwrev=10)
+
+
+The workflow uses :mod:`~alchemlyb.parsing` to parse the data from the
+energy files, remove the initial un-equilibrated frames and decorrelate the data
+with :mod:`~alchemlyb.preprocessing.subsampling`. The decorrelated datasets
+:ref:`dHdl <dHdl>` and :ref:`u_nk <u_nk>` are then passed to
+:mod:`~alchemlyb.estimators` for free energy estimation. The workflow will
+also perform a set of analysis that allows the user to examine the quality of
+the estimation.
+
+
+.. _alchemtest: https://github.com/alchemistry/alchemtest

docs/visualisation.rst

@@ -1,5 +1,7 @@
 .. module:: alchemlyb.visualisation
 
+.. _visualisation:
+
 Visualisation of the results
 ============================
 It is quite often that the user want to visualise the results to gain

docs/workflows/alchemlyb.workflows.ABFE.rst

@@ -1,3 +1,5 @@
+.. _abfe-workflow:
+
 The ABFE workflow
 ==================
 The *Absolute binding free energy* (ABFE) workflow provides a complete workflow