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Now each estimator gets its own page.
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This allows us to expand on how each estimator works in concept/theory.
Wanted to start with space for this so it's easier to add later.
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dotsdl committed May 22, 2017
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15 changes: 7 additions & 8 deletions docs/estimators-fep.rst
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Expand Up @@ -68,13 +68,12 @@ In addition to the free energy differences, we also have access to the errors on
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.. _estimators_MBAR:
List of FEP-based estimators
----------------------------

MBAR
----
The :class:`~alchemlyb.estimators.MBAR` estimator is a light wrapper around the reference implementation of MBAR from :mod:`pymbar` (:class:`pymbar.mbar.MBAR`).
As a generalization of BAR, it uses information from all sampled states to generate an estimate for the free energy difference between each state.
.. currentmodule:: alchemlyb.estimators

.. autoclass:: alchemlyb.estimators.MBAR
:members:
:inherited-members:
.. autosummary::
:toctree: estimators

MBAR
14 changes: 7 additions & 7 deletions docs/estimators-ti.rst
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.. _estimatators_TI:
List of TI-based estimators
---------------------------

TI
--
The :class:`~alchemlyb.estimators.TI` estimator is a simple implementation of `thermodynamic integration <https://en.wikipedia.org/wiki/Thermodynamic_integration>`_ that uses the trapezoid rule for integrating the space between :math:`\left<\frac{dH}{d\lambda}\right>` values for each :math:`\lambda` sampled.
.. currentmodule:: alchemlyb.estimators

.. autoclass:: alchemlyb.estimators.TI
:members:
:inherited-members:
.. autosummary::
:toctree: estimators

TI
12 changes: 12 additions & 0 deletions docs/estimators/alchemlyb.estimators.MBAR.rst
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.. _estimators_MBAR:

MBAR
====
The :class:`~alchemlyb.estimators.MBAR` estimator is a light wrapper around the reference implementation of MBAR from :mod:`pymbar` (:class:`pymbar.mbar.MBAR`).
As a generalization of BAR, it uses information from all sampled states to generate an estimate for the free energy difference between each state.

API Reference
-------------
.. autoclass:: alchemlyb.estimators.MBAR
:members:
:inherited-members:
11 changes: 11 additions & 0 deletions docs/estimators/alchemlyb.estimators.TI.rst
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.. _estimatators_TI:

TI
==
The :class:`~alchemlyb.estimators.TI` estimator is a simple implementation of `thermodynamic integration <https://en.wikipedia.org/wiki/Thermodynamic_integration>`_ that uses the trapezoid rule for integrating the space between :math:`\left<\frac{dH}{d\lambda}\right>` values for each :math:`\lambda` sampled.

API Reference
-------------
.. autoclass:: alchemlyb.estimators.TI
:members:
:inherited-members:

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