interatomic 0.5.0

Library for calculating inter-particle interactions
Documentation 
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

// Copyright 2023-2024 Mikael Lund
//
// Licensed under the Apache license, version 2.0 (the "license");
// you may not use this file except in compliance with the license.
// You may obtain a copy of the license at
//
//     http://www.apache.org/licenses/license-2.0
//
// Unless required by applicable law or agreed to in writing, software
// distributed under the license is distributed on an "as is" basis,
// without warranties or conditions of any kind, either express or implied.
// See the license for the specific language governing permissions and
// limitations under the license.

//! Implementation of the FENE potential (work in progress).

#![allow(dead_code)]

use super::IsotropicTwobodyEnergy;
use coulomb::Cutoff;
#[cfg(feature = "serde")]
use serde::{Deserialize, Serialize};

/// Finitely extensible nonlinear elastic potential
/// See <https://en.wikipedia.org/wiki/FENE_model>.
#[allow(clippy::upper_case_acronyms)]
#[derive(Debug, Clone, PartialEq)]
#[cfg_attr(
    feature = "serde",
    derive(Deserialize, Serialize),
    serde(deny_unknown_fields)
)]
pub struct FENE {
    #[cfg_attr(feature = "serde", serde(rename = "req"))]
    equilibrium_distance: f64,
    #[cfg_attr(feature = "serde", serde(rename = "rmax"))]
    maximum_distance: f64,
    #[cfg_attr(feature = "serde", serde(rename = "k"))]
    force_constant: f64,
}

impl FENE {
    /// Create a new FENE potential with equilibrium distance, maximum distance, and force constant.
    pub const fn new(
        equilibrium_distance: f64,
        maximum_distance: f64,
        force_constant: f64,
    ) -> Self {
        Self {
            equilibrium_distance,
            maximum_distance,
            force_constant,
        }
    }
}

impl IsotropicTwobodyEnergy for FENE {
    #[inline]
    fn isotropic_twobody_energy(&self, _distance_squared: f64) -> f64 {
        todo!("FENE potential is not yet implemented");
    }
}

impl Cutoff for FENE {
    fn cutoff(&self) -> f64 {
        f64::INFINITY
    }
}