Struct EnergyParser 

pub struct EnergyParser {
    pub pattern: String,
    pub unit_factor: f64,
}

Configuration for parsing energy from custom QM program output.

Specifies the regular expression pattern to locate the energy value in the output file and a unit conversion factor to convert it to Hartree.

Fields

pattern: String

Regex pattern to find energy (should contain a capture group for the value)

unit_factor: f64

Unit conversion factor (multiply by this to get hartree)

Trait Implementations

impl Clone for EnergyParser

fn clone(&self) -> EnergyParser

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for EnergyParser

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for EnergyParser

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for EnergyParser

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.