Load PIPs

Functions

detect_molecule	Detects and parses molecule information from a string or list of strings.
get_functions	Retrieves the dynamically loaded monomial and polynomial functions for a given molecule.
list_of_strings	Parses a comma-separated string into a list of strings.
parse_molecule	Parses a molecule string into its constituent atom counts and symmetry label.

molpipx.load_pip.detect_molecule(input_data)

Detects and parses molecule information from a string or list of strings.

Serves as a wrapper around parse_molecule.

Parameters:

• input_data (str or list) – A single molecule string (e.g., “A2B”) or a list

• strings. (of molecule)

Returns:

If input is a string, returns the result of parse_molecule. If input is a list, returns a list of such results.

Return type:

tuple or list

molpipx.load_pip.get_functions(molecule_type: str, degree: str) → tuple

Retrieves the dynamically loaded monomial and polynomial functions for a given molecule.

Loads the corresponding Python modules from the msa_files directory based on the molecule type and polynomial degree. It specifically looks for f_monomials and f_polynomials within those modules.

Parameters:

• molecule_type (str) – The type of the molecule (e.g., “A2B”).

• degree (str) – The degree of the polynomial expansion.

Returns:

A tuple containing two callables: (f_monomials, f_polynomials).

Return type:

tuple

molpipx.load_pip.list_of_strings(arg)

Parses a comma-separated string into a list of strings.

Used primarily as a helper for command-line argument parsing to convert inputs like “A2B,A3” into ['A2B', 'A3'].

Parameters:

arg (str) – A comma-separated string.

Returns:

A list of substrings split by comma.

Return type:

list

molpipx.load_pip.parse_molecule(molecule: str)

Parses a molecule string into its constituent atom counts and symmetry label.

Analyzes a string (e.g., ‘A2B’) to count atoms of types A, B, C, D, E. It verifies the order and returns a dictionary of counts along with a formatted symmetry string (e.g., ‘2_1’).

Parameters:

molecule (str) – A string representing the molecule (e.g., “A2B”).

Returns:

A dictionary of atom counts (e.g., {‘A’: 2, ‘B’: 1, …}) and a string representing the molecule’s numerical symmetry (e.g., “2_1”).

Return type:

tuple