polymerist.mdtools.openfftools
==============================

.. py:module:: polymerist.mdtools.openfftools

.. autoapi-nested-parse::

   Extensions, interfaces, and convenience methods built around the functionality in the OpenFF software stack



Submodules
----------

.. toctree::
   :maxdepth: 1

   /autoapi/polymerist/mdtools/openfftools/boxvectors/index
   /autoapi/polymerist/mdtools/openfftools/partialcharge/index
   /autoapi/polymerist/mdtools/openfftools/partition/index
   /autoapi/polymerist/mdtools/openfftools/physprops/index
   /autoapi/polymerist/mdtools/openfftools/solvation/index
   /autoapi/polymerist/mdtools/openfftools/topology/index
   /autoapi/polymerist/mdtools/openfftools/unitsys/index


Attributes
----------

.. autoapisummary::

   polymerist.mdtools.openfftools.FFDIR
   polymerist.mdtools.openfftools.FF_DIR_REGISTRY
   polymerist.mdtools.openfftools.FF_PATH_REGISTRY
   polymerist.mdtools.openfftools.GTR
   polymerist.mdtools.openfftools.POLYMERIST_TOOLKIT_REGISTRY
   polymerist.mdtools.openfftools.ALL_IMPORTABLE_TKWRAPPERS
   polymerist.mdtools.openfftools.ALL_AVAILABLE_TKWRAPPERS
   polymerist.mdtools.openfftools.TKWRAPPERS
   polymerist.mdtools.openfftools.TKWRAPPER_TYPES
   polymerist.mdtools.openfftools.CHARGE_METHODS_BY_TOOLKIT
   polymerist.mdtools.openfftools.TOOLKITS_BY_CHARGE_METHOD


Exceptions
----------

.. autoapisummary::

   polymerist.mdtools.openfftools.MissingPrerequisitePackage


Functions
---------

.. autoapisummary::

   polymerist.mdtools.openfftools.modules_installed
   polymerist.mdtools.openfftools.treestr
   polymerist.mdtools.openfftools.available_force_fields_summary


Package Contents
----------------

.. py:function:: modules_installed(*module_names: list[str]) -> bool

   Check whether one or more modules are all present
   Will only return true if ALL specified modules are found

   :Parameters: **module_names** (**str*) -- Any number of module names, passed as a comma-separated sequence of strings

   :returns: **all_modules_found** -- Whether or not all modules were found to be installed in the current working environment
   :rtype: bool


.. py:exception:: MissingPrerequisitePackage(importing_package_name: str, use_case: str, install_link: str, dependency_name: str, dependency_name_formal: Optional[str] = None)

   Bases: :py:obj:`Exception`


   Raised when a package dependency cannot be found and the user should be alerted with install instructions


.. py:data:: FFDIR

.. py:data:: FF_DIR_REGISTRY
   :type:  dict[pathlib.Path, pathlib.Path]

.. py:data:: FF_PATH_REGISTRY
   :type:  dict[pathlib.Path, pathlib.Path]

.. py:data:: GTR

.. py:data:: POLYMERIST_TOOLKIT_REGISTRY

.. py:data:: ALL_IMPORTABLE_TKWRAPPERS
   :type:  list[type[openff.toolkit.utils.base_wrapper.ToolkitWrapper]]

.. py:data:: ALL_AVAILABLE_TKWRAPPERS
   :type:  list[type[openff.toolkit.utils.base_wrapper.ToolkitWrapper]]
   :value: []


.. py:data:: TKWRAPPERS
   :type:  dict[str, openff.toolkit.utils.base_wrapper.ToolkitWrapper]

.. py:data:: TKWRAPPER_TYPES
   :type:  dict[str, type[openff.toolkit.utils.base_wrapper.ToolkitWrapper]]

.. py:data:: CHARGE_METHODS_BY_TOOLKIT
   :type:  dict[type[openff.toolkit.utils.base_wrapper.ToolkitWrapper], list[str]]

.. py:data:: TOOLKITS_BY_CHARGE_METHOD

.. py:function:: treestr(root: anytree.Node, attr: str = 'name', style: Union[str, anytree.render.AbstractStyle] = ContStyle(), childiter: Callable[[tuple[anytree.Node]], Iterable[anytree.Node]] = list, maxlevel: int = None) -> str

   Return a printable string representation of a tree from a root Node, reminiscent of GNU tree


.. py:function:: available_force_fields_summary(newline: str = '\n', style: Union[str, polymerist.genutils.trees.treeviz.AbstractStyle] = ContStyle()) -> str

   Human-readable list of all the currently-installed OpenFF ForceFields