1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72

//! uv-theory for fluids interacting with a Mie potential.
//!
//! # Implementations
//!
//! ## uv-theory
//!
//! [van Westen et al. (2021)](https://doi.org/10.1063/5.0073572): utilizing second virial coeffients and Barker-Henderson or Weeks-Chandler-Andersen perturbation.
//!
//! ```ignore
//! # use feos_core::EosError;
//! use feos::uvtheory::{Perturbation, UVTheory, UVTheoryOptions, UVParameters, VirialOrder};
//! use std::sync::Arc;
//!
//! let parameters = Arc::new(
//!     UVParameters::new_simple(24.0, 7.0, 3.0, 150.0)
//! );
//!
//! let default_options = UVTheoryOptions {
//!     max_eta = 0.5,
//!     perturbation = Perturbation::WeeksChandlerAndersen,
//!     virial_order = VirialOrder::Second
//! };
//! // Define equation of state.
//! let uv_wca = Arc::new(UVTheory::new(parameters));
//! // this is identical to above
//! let uv_wca = Arc::new(
//!     UVTheory::with_options(parameters, default_options)
//! );
//!
//! // use Barker-Henderson perturbation
//! let options = UVTheoryOptions {
//!     max_eta = 0.5,
//!     perturbation = Perturbation::BarkerHenderson,
//!     virial_order = VirialOrder::Second
//! };
//! let uv_bh = Arc::new(
//!     UVTheory::with_options(parameters, options)
//! );
//! ```
//!
//! ## uv-B3-theory
//!
//! - utilizing third virial coefficients for pure fluids with attractive exponent of 6 and Weeks-Chandler-Andersen perturbation. Manuscript submitted.
//!
//! ```ignore
//! # use feos_core::EosError;
//! use feos::uvtheory::{Perturbation, UVTheory, UVTheoryOptions, UVParameters, VirialOrder};
//! use std::sync::Arc;
//!
//! let parameters = Arc::new(
//!     UVParameters::new_simple(24.0, 6.0, 3.0, 150.0)
//! );
//!
//! // use uv-B3-theory
//! let options = UVTheoryOptions {
//!     max_eta = 0.5,
//!     perturbation = Perturbation::WeeksChandlerAndersen,
//!     virial_order = VirialOrder::Third
//! };
//! // Define equation of state.
//! let uv_b3 = Arc::new(
//!     UVTheory::with_options(parameters, options)
//! );
//! ```
mod eos;
mod parameters;

pub use eos::{Perturbation, UVTheory, UVTheoryOptions, VirialOrder};
pub use parameters::{UVBinaryRecord, UVParameters, UVRecord};

#[cfg(feature = "python")]
pub mod python;