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docs: add toctree to userguide results
rename current working with results page to inside new toctree
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.. _userguide_results: | ||
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Working with Results | ||
==================== | ||
===================== | ||
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With :ref:`execution of your calculations <userguide_execution>` completed, | ||
we can now start looking at what has been produced. | ||
The majority of Protocols will produce estimates of free energy differences between two or more ``ChemicalSystem`` \s | ||
(the current exception being the :class:`.PlainMDProtocol` which just simulates the dynamics of a single system). | ||
Beyond this, the exact data produced by a given Protocol can vary significantly, | ||
for example the :class:`.RelativeHybridTopologyProtocol` protocol will produce graphs to assess the quality of the simulation, alongside trajectory data files. | ||
By comparison, the :class:`.PlainMDProtocol` will only produce the latter. | ||
For exact details on what is produced consult the :ref:`pages for each Protocol<userguide_protocols>`. | ||
With simulations completed, | ||
the results of individual simulations can be inspected, | ||
and entire networks of results analysed. | ||
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.. todo crossref to HREX and MD Protocol docs from issue 743 | ||
How you can inspect these results depends on whether you have executed your simulations | ||
from the command line or a Python script. | ||
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From command line execution | ||
--------------------------- | ||
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If you had executed your calculation using the :ref:`quickrun <cli_quickrun>` command, | ||
then a ``.json`` results log file as well as a directory of files will have been produced. | ||
This directory will have various plots and results of analysis, the exact details of which are described | ||
in the :ref:`pages for each Protocol<userguide_protocols>`. | ||
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Most importantly, the ``.json`` results file has ``estimate`` and ``uncertainty`` keys, | ||
which serve the same purpose as the ``get_estimate()`` and ``get_uncertainty()`` methods described above. | ||
The full ``json`` results file can be reloaded into a Python session as:: | ||
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>>> import gufe | ||
>>> import json | ||
>>> | ||
>>> with open('././Transformation-97d7223f918bbdb0570edc2a49bbc43e_results.json', 'r') as f: | ||
... results = json.load(f, cls=gufe.tokenization.JSON_HANDLER.decoder) | ||
>>> results['estimate'] | ||
-19.889719513104342 <Unit('kilocalorie_per_mole')> | ||
>>> results['uncertainty'] | ||
0.574685524681712 <Unit('kilocalorie_per_mole')> | ||
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From Python execution | ||
--------------------- | ||
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Executing a :class:`.ProtocolDAG` using :func:`openfe.execute_DAG` will produce a :class:`.ProtocolDAGResult`, | ||
representing a single iteration of estimating the free energy difference. | ||
One or more of these can be put into the ``.gather()`` method of the ``Protocol`` to form a :class:`.ProtocolResult`, | ||
this class takes care of the averaging and concatenation of different iterations of the estimation process. | ||
This ``ProtocolResult`` class has ``.get_estimate()`` and ``.get_uncertainty()`` methods which return the estimates | ||
of free energy difference along with its uncertainty. | ||
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See Also | ||
-------- | ||
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For how to deal with multiple results forming a network consult the :ref:`working with networks<userguide_result_networks>` | ||
page. | ||
.. toctree:: | ||
working_with_results | ||
working_with_networks |
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.. _userguide_individual_results: | ||
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Working with individual results | ||
=============================== | ||
|
||
With :ref:`execution of your calculations <userguide_execution>` completed, | ||
we can now start looking at what has been produced. | ||
The majority of Protocols will produce estimates of free energy differences between two or more ``ChemicalSystem`` \s | ||
(the current exception being the :class:`.PlainMDProtocol` which just simulates the dynamics of a single system). | ||
Beyond this, the exact data produced by a given Protocol can vary significantly, | ||
for example the :class:`.RelativeHybridTopologyProtocol` protocol will produce graphs to assess the quality of the simulation, alongside trajectory data files. | ||
By comparison, the :class:`.PlainMDProtocol` will only produce the latter. | ||
For exact details on what is produced consult the :ref:`pages for each Protocol<userguide_protocols>`. | ||
|
||
.. todo crossref to HREX and MD Protocol docs from issue 743 | ||
How you can inspect these results depends on whether you have executed your simulations | ||
from the command line or a Python script. | ||
|
||
From command line execution | ||
--------------------------- | ||
|
||
If you had executed your calculation using the :ref:`quickrun <cli_quickrun>` command, | ||
then a ``.json`` results log file as well as a directory of files will have been produced. | ||
This directory will have various plots and results of analysis, the exact details of which are described | ||
in the :ref:`pages for each Protocol<userguide_protocols>`. | ||
|
||
Most importantly, the ``.json`` results file has ``estimate`` and ``uncertainty`` keys, | ||
which serve the same purpose as the ``get_estimate()`` and ``get_uncertainty()`` methods described below. | ||
The full ``json`` results file can be reloaded into a Python session as:: | ||
|
||
>>> import gufe | ||
>>> import json | ||
>>> | ||
>>> with open('././Transformation-97d7223f918bbdb0570edc2a49bbc43e_results.json', 'r') as f: | ||
... results = json.load(f, cls=gufe.tokenization.JSON_HANDLER.decoder) | ||
>>> results['estimate'] | ||
-19.889719513104342 <Unit('kilocalorie_per_mole')> | ||
>>> results['uncertainty'] | ||
0.574685524681712 <Unit('kilocalorie_per_mole')> | ||
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||
|
||
From Python execution | ||
--------------------- | ||
|
||
Executing a :class:`.ProtocolDAG` using :func:`openfe.execute_DAG` will produce a :class:`.ProtocolDAGResult`, | ||
representing a single iteration of estimating the free energy difference. | ||
One or more of these can be put into the ``.gather()`` method of the ``Protocol`` to form a :class:`.ProtocolResult`, | ||
this class takes care of the averaging and concatenation of different iterations of the estimation process. | ||
This ``ProtocolResult`` class has ``.get_estimate()`` and ``.get_uncertainty()`` methods which return the estimates | ||
of free energy difference along with its uncertainty. | ||
|
||
See Also | ||
-------- | ||
|
||
For how to deal with multiple results forming a network consult the :ref:`working with networks<userguide_result_networks>` | ||
page. |