use crate::{
physics::molecular::single_chain::{
Ensemble, ExtensibleFreelyRotatingChain, MonteCarloExtensible,
},
units::{BOLTZMANN_CONSTANT, ROOM_TEMPERATURE},
};
#[test]
fn monte_carlo() {
let link_length = 1.0;
let model = ExtensibleFreelyRotatingChain {
link_angle: 0.4363323129985824,
link_length,
link_stiffness: 5.0 * BOLTZMANN_CONSTANT.value() * ROOM_TEMPERATURE.value()
/ (link_length * link_length),
number_of_links: 3,
ensemble: Ensemble::Isometric(ROOM_TEMPERATURE.value()),
};
let (gamma, g) =
MonteCarloExtensible::nondimensional_radial_distribution(&model, 0.0, 333, 10_000, 1, 3.0);
gamma
.into_iter()
.zip(g)
.for_each(|(gamma_i, g_i)| println!("[{gamma_i}, {g_i}],"))
}
#[test]
fn bias() {
let kappa = 100.0;
let link_length = 1.0;
let model = ExtensibleFreelyRotatingChain {
link_angle: std::f64::consts::PI * 60.0 / 180.0,
link_length,
link_stiffness: kappa * BOLTZMANN_CONSTANT.value() * ROOM_TEMPERATURE.value()
/ (link_length * link_length),
number_of_links: 5,
ensemble: Ensemble::Isometric(ROOM_TEMPERATURE.value()),
};
use crate::physics::molecular::single_chain::thermodynamics::MonteCarlo;
println!(
"{}",
model.nondimensional_longitudinal_extension(0.1 * kappa, 1_000_000, 64)
)
}