polymerist.mdtools.openfftools

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

Submodules

Attributes

`FFDIR`
`FF_DIR_REGISTRY`
`FF_PATH_REGISTRY`
`GTR`
`POLYMERIST_TOOLKIT_REGISTRY`
`ALL_IMPORTABLE_TKWRAPPERS`
`ALL_AVAILABLE_TKWRAPPERS`
`TKWRAPPERS`
`TKWRAPPER_TYPES`
`CHARGE_METHODS_BY_TOOLKIT`
`TOOLKITS_BY_CHARGE_METHOD`

Exceptions

MissingPrerequisitePackage

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

Functions

`modules_installed`(→ bool)	Check whether one or more modules are all present
`treestr`(, childiter, Iterable[anytree.Node]] = list, ...)	Return a printable string representation of a tree from a root Node, reminiscent of GNU tree
`available_force_fields_summary`() → str)	Human-readable list of all the currently-installed OpenFF ForceFields

Package Contents

polymerist.mdtools.openfftools.modules_installed(*module_names: list[str]) → bool[source]

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
Return type:: bool

exception polymerist.mdtools.openfftools.MissingPrerequisitePackage(importing_package_name: str, use_case: str, install_link: str, dependency_name: str, dependency_name_formal: str | None = None)[source]

Bases: Exception

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

polymerist.mdtools.openfftools.FFDIR

polymerist.mdtools.openfftools.FF_DIR_REGISTRY: dict[pathlib.Path, pathlib.Path]

polymerist.mdtools.openfftools.FF_PATH_REGISTRY: dict[pathlib.Path, pathlib.Path]

polymerist.mdtools.openfftools.GTR

polymerist.mdtools.openfftools.POLYMERIST_TOOLKIT_REGISTRY

polymerist.mdtools.openfftools.ALL_IMPORTABLE_TKWRAPPERS: list[type[openff.toolkit.utils.base_wrapper.ToolkitWrapper]]

polymerist.mdtools.openfftools.ALL_AVAILABLE_TKWRAPPERS: list[type[openff.toolkit.utils.base_wrapper.ToolkitWrapper]] = []

polymerist.mdtools.openfftools.TKWRAPPERS: dict[str, openff.toolkit.utils.base_wrapper.ToolkitWrapper]

polymerist.mdtools.openfftools.TKWRAPPER_TYPES: dict[str, type[openff.toolkit.utils.base_wrapper.ToolkitWrapper]]

polymerist.mdtools.openfftools.CHARGE_METHODS_BY_TOOLKIT: dict[type[openff.toolkit.utils.base_wrapper.ToolkitWrapper], list[str]]

polymerist.mdtools.openfftools.TOOLKITS_BY_CHARGE_METHOD

polymerist.mdtools.openfftools.treestr(root: anytree.Node, attr: str = 'name', style: str | anytree.render.AbstractStyle = ContStyle(), childiter: Callable[[tuple[anytree.Node]], Iterable[anytree.Node]] = list, maxlevel: int = None) → str[source]: Return a printable string representation of a tree from a root Node, reminiscent of GNU tree

polymerist.mdtools.openfftools.available_force_fields_summary(newline: str = '\n', style: str | polymerist.genutils.trees.treeviz.AbstractStyle = ContStyle()) → str[source]: Human-readable list of all the currently-installed OpenFF ForceFields