diff --git a/docs/api/analysis_api.rst b/docs/api/analysis_api.rst new file mode 100644 index 00000000..4d995373 --- /dev/null +++ b/docs/api/analysis_api.rst @@ -0,0 +1,5 @@ +.. _API_analysis: + +.. automodule:: yank.analyze + :members: + :inherited-members: diff --git a/docs/api/experiment_api.rst b/docs/api/experiment_api.rst new file mode 100644 index 00000000..cee4a76a --- /dev/null +++ b/docs/api/experiment_api.rst @@ -0,0 +1,5 @@ +.. _API_experiment: + +.. automodule:: yank.experiment + :members: + :inherited-members: diff --git a/docs/api/index.rst b/docs/api/index.rst new file mode 100644 index 00000000..c2b07ba4 --- /dev/null +++ b/docs/api/index.rst @@ -0,0 +1,30 @@ +.. _API: + +############# +API Reference +############# + +YANK's API allows users to setup and run their own simulations in programmatic ways. If you would rather run YANK with +YAML input files, please see the command line interface and the YAML options. + +.. toctree:: + :maxdepth: 2 + + analysis_api + experiment_api + mpi_api + multistate_api/index + pipeline_api + restraints_api + utils_api + yank_api + + +UML class diagram +================= + +This UML diagram is a minimal representation of YANK's structure. This is not meant to be a comprehensive and accurate +representation of the API, but only to provide a visual overview of the relationships between the available classes +available, their role, and the way the interact with the OpenMMTools framework. + +.. figure:: site-resources/images/YANKUMLClassDiagram.png diff --git a/docs/api/mpi_api.rst b/docs/api/mpi_api.rst new file mode 100644 index 00000000..aa93e364 --- /dev/null +++ b/docs/api/mpi_api.rst @@ -0,0 +1,5 @@ +.. _API_mpi: + +.. automodule:: yank.mpi + :members: + :inherited-members: diff --git a/docs/api/multistate_api/analyzers_api.rst b/docs/api/multistate_api/analyzers_api.rst new file mode 100644 index 00000000..8a1a4850 --- /dev/null +++ b/docs/api/multistate_api/analyzers_api.rst @@ -0,0 +1,5 @@ +.. _API_analyzer: + +.. automodule:: yank.multistate.multistateanalyzer + :members: + :inherited-members: diff --git a/docs/api/multistate_api/index.rst b/docs/api/multistate_api/index.rst new file mode 100644 index 00000000..b394e3dd --- /dev/null +++ b/docs/api/multistate_api/index.rst @@ -0,0 +1,35 @@ +.. _API_multistate: + +################# +MultiState Module +################# + +This is the API for the Multi State sub-module and its classes. + +.. toctree:: + :maxdepth: 2 + + analyzers_api + + +.. _API_multistate_head: + +.. automodule:: yank.multistate + :members: + :inherited-members: + +.. automodule:: yank.multistate.multistatesampler + :members: + :inherited-members: + +.. automodule:: yank.multistate.replicaexchange + :members: + :inherited-members: + +.. automodule:: yank.multistate.paralleltempering + :members: + :inherited-members: + +.. automodule:: yank.multistate.sams + :members: + :inherited-members: diff --git a/docs/api/pipeline_api.rst b/docs/api/pipeline_api.rst new file mode 100644 index 00000000..86e4e130 --- /dev/null +++ b/docs/api/pipeline_api.rst @@ -0,0 +1,5 @@ +.. _API_pipeline: + +.. automodule:: yank.pipeline + :members: + :inherited-members: diff --git a/docs/api/restraints_api.rst b/docs/api/restraints_api.rst new file mode 100644 index 00000000..cb337e68 --- /dev/null +++ b/docs/api/restraints_api.rst @@ -0,0 +1,5 @@ +.. _API_restraints: + +.. automodule:: yank.restraints + :members: + :inherited-members: diff --git a/docs/api/utils_api.rst b/docs/api/utils_api.rst new file mode 100644 index 00000000..73ff7ca8 --- /dev/null +++ b/docs/api/utils_api.rst @@ -0,0 +1,5 @@ +.. _API_utils: + +.. automodule:: yank.utils + :members: + :inherited-members: diff --git a/docs/api/yank_api.rst b/docs/api/yank_api.rst new file mode 100644 index 00000000..d3097d61 --- /dev/null +++ b/docs/api/yank_api.rst @@ -0,0 +1,5 @@ +.. _API_yank: + +.. automodule:: yank.yank + :members: + :inherited-members: