Crate chrom_rs 

chrom-rs: Chromatography Simulation Framework

A flexible and extensible framework for simulating liquid chromatographic processes using numerical methods. Built with Rust for performance and safety.

Architecture

chrom-rs is built on two core principles:

1. Separation of physics and numerics — physical models define the equations (what to solve); numerical solvers provide the integration method (how to solve them). The same model can be solved with any solver, and the same solver can integrate any model.

2. Extensibility and type safety — all extension points are traits; state is managed through typed containers; the API is stable from v0.1.0 onwards.

Quick Start

use chrom_rs::physics::{PhysicalModel, PhysicalState, PhysicalQuantity, PhysicalData};
use chrom_rs::solver::{EulerSolver, Solver, SolverConfiguration, Scenario, DomainBoundaries};
use nalgebra::DVector;
use serde::{Deserialize, Serialize};

// 1. Configure physical model and scenario
let model = Box::new(MyModel);
let initial_state = model.setup_initial_state();
let boundaries = DomainBoundaries::temporal(initial_state);
let scenario = Scenario::new(model, boundaries);

// 2. Configure solver
let config = SolverConfiguration::time_evolution(
    600.0,    // 10 minutes total time
    1000,     // 1000 time steps
);

// 3. Run simulation
let solver = EulerSolver::new();
let result = solver.solve(&scenario, &config)?;

// 4. Access results
println!("Simulation completed!");
println!("Trajectory length: {}", result.len());

Modules

Module	Role
physics	Core traits and data types for physical models
models	Concrete chromatography models (Langmuir single and multi-species)
solver	Numerical solvers, scenario definition, and simulation result
config	YAML/JSON configuration file loaders
output	CSV export, JSON export, and chromatogram visualisation
cli	Command-line interface built on dynamic-cli
prelude	Convenience re-exports for the most common types

Modules

cli

Command-line interface.

config

Configuration file loaders for the three-file layout.

domain

Physical domain model — equipment description layer.

models

Concrete chromatography models.

output

Result visualisation and data export.

physics

Physical model traits, state containers, and data types.

prelude

Convenient re-exports for the most commonly used types.

solver

Numerical solvers and simulation infrastructure.