polymerist.mdtools.openmmtools.evaluation
=========================================

.. py:module:: polymerist.mdtools.openmmtools.evaluation

.. autoapi-nested-parse::

   For extracting properties from OpenMM Contexts (e.g. positions, energies, etc)



Attributes
----------

.. autoapisummary::

   polymerist.mdtools.openmmtools.evaluation.eval_openmm_energies
   polymerist.mdtools.openmmtools.evaluation.eval_openmm_energies_separated


Functions
---------

.. autoapisummary::

   polymerist.mdtools.openmmtools.evaluation.get_context_positions
   polymerist.mdtools.openmmtools.evaluation.get_openmm_energies
   polymerist.mdtools.openmmtools.evaluation.get_openmm_energies_separated


Module Contents
---------------

.. py:function:: get_context_positions(context: openmm.Context) -> openmm.unit.Quantity

   Extract coordinates from the current state of a simulation


.. py:function:: get_openmm_energies(context: openmm.Context, preferred_unit: Optional[openmm.unit.Unit] = None, force_group_names: Optional[dict[int, str]] = None) -> dict[str, openmm.unit.Quantity]

   Evaluate energies of an OpenMM Context

   Returns dict, keyed by contribution name, containing the total kinetic and potential energies,
   as well as the individual potential energies contributed by each distinct force group


.. py:data:: eval_openmm_energies

.. py:function:: get_openmm_energies_separated(context: openmm.Context, preferred_unit: Optional[openmm.unit.Unit] = None) -> dict[str, openmm.unit.Quantity]

   Evaluate energies of an OpenMM Context
   Enforces separation of each Force's contribution to the energy (i.e. by imposing unique force groups)

   Returns dict, keyed by contribution name, containing the total kinetic and potential energies,
   as well as the individual potential energies contributed by each distinct force group


.. py:data:: eval_openmm_energies_separated