Materials¶

Bridge between py-mat materials and HYRR isotopic resolution.

materials ¶

Bridge between py-mat materials and HYRR isotopic resolution.

parse_formula ¶

parse_formula(formula: str) -> dict[str, int]

Parse a chemical formula into element counts.

Examples:

"MoO3" -> {"Mo": 1, "O": 3} "H2O" -> {"H": 2, "O": 1} "Al2O3" -> {"Al": 2, "O": 3} "Cu" -> {"Cu": 1}

Parameters:

Name	Type	Description	Default
`formula`	`str`	Chemical formula string	required

Returns:

Type	Description
`dict[str, int]`	Dict mapping element symbol to atom count

formula_to_mass_fractions ¶

formula_to_mass_fractions(formula: str) -> dict[str, float]

Convert chemical formula to elemental mass fractions.

Parameters:

Name	Type	Description	Default
`formula`	`str`	Chemical formula (e.g., "MoO3")	required

Returns:

Type	Description
`dict[str, float]`	Dict mapping element symbol to mass fraction (sums to 1.0)

mass_to_atom_fractions ¶

mass_to_atom_fractions(mass_fractions: dict[str, float]) -> dict[str, float]

Convert mass fractions to atom fractions.

x_i = (w_i / M_i) / sum(w_j / M_j)

Parameters:

Name	Type	Description	Default
`mass_fractions`	`dict[str, float]`	Dict of element symbol -> mass fraction	required

Returns:

Type	Description
`dict[str, float]`	Dict of element symbol -> atom fraction (sums to 1.0)

resolve_element ¶

resolve_element(db: DatabaseProtocol, symbol: str, enrichment: dict[int, float] | None = None) -> Element

Resolve an element with natural or enriched isotopic composition.

Parameters:

Name	Type	Description	Default
`db`	`DatabaseProtocol`	Database for natural abundance lookup	required
`symbol`	`str`	Element symbol (e.g., "Mo")	required
`enrichment`	`dict[int, float] \| None`	Optional dict of A -> fractional abundance overrides. If provided, must sum to ~1.0. Replaces natural abundances entirely.	`None`

Returns:

Type	Description
`Element`	Element with isotopic composition

resolve_isotopics ¶

resolve_isotopics(db: DatabaseProtocol, composition: dict[str, float], *, is_atom_fraction: bool = False, overrides: dict[str, dict[int, float]] | None = None) -> list[tuple[Element, float]]

Resolve a material composition into (Element, atom_fraction) pairs.

Parameters:

Name	Type	Description	Default
`db`	`DatabaseProtocol`	Database for natural abundance lookups	required
`composition`	`dict[str, float]`	Element symbol -> fraction mapping	required
`is_atom_fraction`	`bool`	If True, composition values are atom fractions. If False, they are mass fractions (will be converted).	`False`
`overrides`	`dict[str, dict[int, float]] \| None`	Optional enrichment overrides per element. Keys are element symbols, values are A -> fractional abundance dicts.	`None`

Returns:

Type	Description
`list[tuple[Element, float]]`	List of (Element, atom_fraction) pairs

resolve_formula ¶

resolve_formula(db: DatabaseProtocol, formula: str, overrides: dict[str, dict[int, float]] | None = None) -> tuple[list[tuple[Element, float]], float]

Resolve a chemical formula into isotopics and compute molecular weight.

Convenience function combining parse_formula + resolve_isotopics.

Parameters:

Name	Type	Description	Default
`db`	`DatabaseProtocol`	Database for natural abundance lookups	required
`formula`	`str`	Chemical formula (e.g., "MoO3")	required
`overrides`	`dict[str, dict[int, float]] \| None`	Optional enrichment overrides per element	`None`

Returns:

Type	Description
`tuple[list[tuple[Element, float]], float]`	(elements_with_fractions, molecular_weight_u)