conspire/physics/molecular/single_chain/
mod.rs

1mod arbitrary;
2mod efjc;
3mod efrc;
4mod fjc;
5mod frc;
6mod ideal;
7mod swfjc;
8mod ufjc;
9
10/// Single-chain models of polymer statistical thermodynamics.
11mod thermodynamics;
12
13pub use arbitrary::{ArbitraryDiscrete, ArbitraryDiscretePotential};
14pub use efjc::ExtensibleFreelyJointedChain;
15pub use efrc::ExtensibleFreelyRotatingChain;
16pub use fjc::FreelyJointedChain;
17pub use frc::FreelyRotatingChain;
18pub use ideal::IdealChain;
19pub use swfjc::SquareWellFreelyJointedChain;
20pub use thermodynamics::{
21    Configuration, Ensemble, Isometric, Isotensional, IsotensionalExtensible, Legendre, MonteCarlo,
22    MonteCarloExtensible, MonteCarloInextensible, Thermodynamics, ThermodynamicsExtensible,
23};
24pub use ufjc::ArbitraryPotentialFreelyJointedChain;
25
26use crate::math::{Scalar, Style, StyledError, assert::AssertionError, styled_error};
27use std::fmt::Debug;
28
29pub trait SingleChain
30where
31    Self: Clone + Debug,
32{
33    fn link_length(&self) -> Scalar;
34    fn number_of_links(&self) -> u8;
35}
36
37pub trait Inextensible
38where
39    Self: SingleChain,
40{
41    fn maximum_nondimensional_extension(&self) -> Scalar;
42    fn nondimensional_extension_check(
43        &self,
44        nondimensional_extension: Scalar,
45    ) -> Result<(), SingleChainError> {
46        if nondimensional_extension.abs() >= self.maximum_nondimensional_extension() {
47            Err(SingleChainError::MaximumExtensibility(
48                format!("{:?}", self.maximum_nondimensional_extension()),
49                format!("{self:?}"),
50            ))
51        } else {
52            Ok(())
53        }
54    }
55}
56
57pub trait Extensible
58where
59    Self: SingleChain,
60{
61}
62
63pub enum SingleChainError {
64    MaximumExtensibility(String, String),
65    Upstream(String, String),
66}
67
68impl From<SingleChainError> for AssertionError {
69    fn from(error: SingleChainError) -> Self {
70        Self {
71            message: error.to_string(),
72        }
73    }
74}
75
76impl From<SingleChainError> for String {
77    fn from(error: SingleChainError) -> Self {
78        error.message(&Style::detect())
79    }
80}
81
82impl StyledError for SingleChainError {
83    fn message(&self, style: &Style) -> String {
84        let (h, c) = (style.headline, style.frame);
85        match self {
86            Self::MaximumExtensibility(maximum_nondimensional_extension, single_chain_model) => {
87                format!(
88                    "{h}Maximum extensibility ({maximum_nondimensional_extension}) reached.{c}\n\
89                    In single-chain model: {single_chain_model}."
90                )
91            }
92            Self::Upstream(error, single_chain_model) => format!(
93                "{error}{c}\n\
94                In single-chain model: {single_chain_model}."
95            ),
96        }
97    }
98}
99
100styled_error!(SingleChainError);
conspire/physics/molecular/single_chain/mod.rs

conspire/physics/molecular/single_chain/
mod.rs
