[][src]Module lumol::input

This module provide a way to build a Lumol simulation using input files.

Instead of building the System and Simulation objects by hand before being able to use them, this module provides a way to describe the simulation and the system in a TOML input file, using a simpler syntax.

The main entry point is the Input struct, which allow to read a whole simulation configuration. The easiest way to run a simulation using Lumol is then:

extern crate lumol;
use lumol::input::Input;

fn main() {
    let input = Input::new("simulation.toml").unwrap();
    let mut config = input.read().unwrap();

    config.simulation.run(&mut config.system, config.nsteps);
}

This crate also provide an InteractionsInput for reading interactions from a TOML file. It can be used to set the interactions in a system:

extern crate lumol;
use lumol::System;
use lumol::input::InteractionsInput;

fn main() {
    let mut system = System::new();

    // ... Build the system by hand

    // Read the interactions
    let input = InteractionsInput::new("potentials.toml").unwrap();
    input.read(&mut system).unwrap();
}

Structs

Config

A configuration about how to run a single simulation. This contains the system to simulate, the simulation itself and the number of steps to run the simulation.

Input

An input file for Lumol.

InteractionsInput

Input file for reading interactions

Enums

Error

Possible causes of error when reading input files

Traits

FromToml

Convert a TOML table to a Rust type.

FromTomlWithData

Convert a TOML table and some additional owned data to a Rust type.

FromTomlWithRefData

Convert a TOML table to a Rust type using information from an additional reference.

Functions

setup_default_logger

Setup a default logger to be able to print error messages

Type Definitions

Result

Custom Result type for input files