Struct InputData 

pub struct InputData {
    pub config: Config,
    pub geometry: Geometry,
    pub constraints: Vec<Constraint>,
    pub tail_a: String,
    pub tail_b: String,
    pub fixed_atoms: Vec<usize>,
    pub lst_a: Option<Geometry>,
    pub lst_b: Option<Geometry>,
}

Complete parsed input data from an OpenMECP input file.

This struct contains all information parsed from an input file, organized into logical components:

Examples

use omecp::parser::InputData;
use omecp::config::Config;
use omecp::geometry::Geometry;
use omecp::constraints::Constraint;

// Access parsed components
let input_data: InputData = /* ... parsed from file ... */;
let config = &input_data.config;
let geometry = &input_data.geometry;
let constraints = &input_data.constraints;
let tail_a = &input_data.tail_a;
let tail_b = &input_data.tail_b;

Fields

config: Config

Complete calculation configuration

geometry: Geometry

Initial molecular geometry

constraints: Vec<Constraint>

List of geometric constraints

tail_a: String

Additional keywords for electronic state 1

tail_b: String

Additional keywords for electronic state 2

fixed_atoms: Vec<usize>

List of fixed atom indices (0-based)

lst_a: Option<Geometry>

Optional geometry for LST interpolation (first endpoint)

lst_b: Option<Geometry>

Optional geometry for LST interpolation (second endpoint)