Struct Parameters 

pub struct Parameters {
    pub elements: HashMap<u8, ElementData>,
}

A collection of atomic parameters for multiple elements.

This struct serves as a container for element-specific data required by the charge equilibration solver. Parameters are indexed by atomic number for efficient lookup during calculations.

Fields

elements: HashMap<u8, ElementData>

A mapping from atomic number to the corresponding element parameters.

The keys are atomic numbers (1 for hydrogen, 6 for carbon, etc.), and the values contain all the parameters needed for charge equilibration calculations.

Implementations

impl Parameters

pub fn load_from_file(path: &Path) -> Result<Self, CheqError>

Loads atomic parameters from a TOML file.

This method reads the contents of a TOML file and parses it into a Parameters instance. The file should contain an [elements] table with element data keyed by atomic number or element symbol.

Arguments

• path - The path to the TOML file containing the parameter data.

Returns

Returns a Parameters instance on success.

Errors

Returns a CheqError::IoError if the file cannot be read, or a CheqError::DeserializationError if the TOML content is invalid or contains unrecognized element keys.

Examples

use cheq::Parameters;
use std::path::Path;

let params = Parameters::load_from_file(Path::new("parameters.toml")).unwrap();

pub fn load_from_str(toml_str: &str) -> Result<Self, CheqError>

Parses atomic parameters from a TOML string.

This method deserializes TOML-formatted parameter data into a Parameters instance. The string should contain an [elements] table with element data keyed by atomic number or element symbol.

Arguments

• toml_str - A string slice containing valid TOML parameter data.

Returns

Returns a Parameters instance on success.

Errors

Returns a CheqError::DeserializationError if the TOML content is invalid or contains unrecognized element keys.

Examples

use cheq::Parameters;

let toml_data = r#"
[elements]
"1" = { chi = 2.20, j = 13.60, radius = 0.37, n = 1 }
"6" = { chi = 2.55, j = 10.39, radius = 0.77, n = 2 }
"#;

let params = Parameters::load_from_str(toml_data).unwrap();
assert_eq!(params.elements.len(), 2);

pub fn new() -> Self

Creates a new empty Parameters instance.

This constructor initializes a Parameters struct with an empty elements map. Parameters can be added programmatically or loaded from a file/string.

Returns

Returns a new Parameters instance with no elements.

Examples

use cheq::Parameters;

let params = Parameters::new();
assert_eq!(params.elements.len(), 0);

Trait Implementations

impl Clone for Parameters

fn clone(&self) -> Parameters

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for Parameters

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Default for Parameters

fn default() -> Self

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for Parameters

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for Parameters

fn eq(&self, other: &Parameters) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl StructuralPartialEq for Parameters