Resources¶

Locators for the data files bundled with MolPy — built-in force fields (tip3p.xml, an OpenMM XML; clp.xml, the CL&P typing force field read by mp.ff.typifier.OplsAaTypifier(path)) and other packaged assets. The CL&Pol Drude table ships with molrs (mp.ff.params.clpol_polarizability()). These helpers return filesystem paths you can hand to a reader; they do not parse anything themselves. Available via import molpy as mp (mp.resources.get_path("forcefield/tip3p.xml")).

OPLS-AA is not a bundled file: it ships with molrs and comes from mp.ff.typifier.OplsAaTypifier() — .source_forcefield() returns every OPLS-AA type, .forcefield() only the types assigned by the last .typify(...).

Quick reference¶

Symbol	Summary	Preferred for
`get_path(name)`	Path to a bundled data file (`"forcefield/tip3p.xml"`)	Loading a built-in force field or any packaged asset
`list_files(subdir)`	Names of the bundled data files (`list_files("forcefield")`)	Discovering what ships with MolPy
`exists(name)`	Whether a bundled file is present	Guarding optional assets

import molpy as mp

ff = mp.io.read_openmm_xml_forcefield(mp.resources.get_path("forcefield/tip3p.xml"))

opls = mp.ff.typifier.OplsAaTypifier().source_forcefield() # all OPLS-AA types, from molrs

Full API¶

resources ¶

molpy's bundled resource files: force-field XMLs and other data shipped with the package.

Usage::

from molpy.resources import get_path, list_files

path = get_path("forcefield/tip3p.xml")   # absolute path to a bundled file
files = list(list_files("forcefield"))     # every file in a subdirectory

exists ¶

exists(relative_path)

Check if a data file exists.

Parameters:

Name	Type	Description	Default
`relative_path`	`str \| Path`	Relative path to the data file	required

Returns:

Type	Description
`bool`	True if the file exists, False otherwise

Examples:

>>> from molpy.resources import exists
>>> if exists("forcefield/tip3p.xml"):
...     print("File exists")

get_path ¶

get_path(relative_path)

Get the absolute path to a data file.

Parameters:

Name	Type	Description	Default
`relative_path`	`str \| Path`	Relative path to the data file (e.g., "forcefield/tip3p.xml")	required

Returns:

Type	Description
`Path`	Path object pointing to the data file

Raises:

Type	Description
`FileNotFoundError`	If the file does not exist

Examples:

>>> from molpy.resources import get_path
>>> path = get_path("forcefield/tip3p.xml")
>>> print(path)
/path/to/molpy/resources/forcefield/tip3p.xml

list_files ¶

list_files(subdirectory='', exclude_python=True)

List all files in a data subdirectory.

Parameters:

Name	Type	Description	Default
`subdirectory`	`str \| Path`	Subdirectory to list (e.g., "forcefield"), empty string for root	`''`
`exclude_python`	`bool`	If True, exclude Python files (init.py, *.py, etc.)	`True`

Yields:

Type	Description
`str`	Relative paths to files in the subdirectory

Examples:

>>> from molpy.resources import list_files
>>> for file in list_files("forcefield"):
...     print(file)
forcefield/tip3p.xml
forcefield/tip3p.xml