#![cfg(test)]
use super::*;
use crate::physics::
{
BOLTZMANN_CONSTANT,
PLANCK_CONSTANT
};
use crate::physics::single_chain::test::Parameters;
mod base
{
use super::*;
use rand::Rng;
#[test]
fn init()
{
let parameters = Parameters::default();
let _ = FJC::init(parameters.number_of_links_minimum, parameters.link_length_reference, parameters.hinge_mass_reference);
}
#[test]
fn number_of_links()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = rng.gen_range(parameters.number_of_links_minimum..parameters.number_of_links_maximum);
assert_eq!(number_of_links, FJC::init(number_of_links, parameters.link_length_reference, parameters.hinge_mass_reference).number_of_links);
}
}
#[test]
fn link_length()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
assert_eq!(link_length, FJC::init(parameters.number_of_links_minimum, link_length, parameters.hinge_mass_reference).link_length);
}
}
#[test]
fn hinge_mass()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
assert_eq!(hinge_mass, FJC::init(parameters.number_of_links_minimum, parameters.link_length_reference, hinge_mass).hinge_mass);
}
}
#[test]
fn all_parameters()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = rng.gen_range(parameters.number_of_links_minimum..parameters.number_of_links_maximum);
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
assert_eq!(number_of_links, model.number_of_links);
assert_eq!(link_length, model.link_length);
assert_eq!(hinge_mass, model.hinge_mass);
}
}
}
mod legendre
{
use super::*;
use rand::Rng;
#[test]
fn force()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = rng.gen_range(parameters.number_of_links_minimum..parameters.number_of_links_maximum);
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let force = nondimensional_force*BOLTZMANN_CONSTANT*temperature/link_length;
let end_to_end_length = model.isotensional.end_to_end_length(&force, &temperature);
let force_out = model.isometric.legendre.force(&end_to_end_length, &temperature);
let residual_abs = &force - &force_out;
let residual_rel = &residual_abs/&force;
assert!(residual_abs.abs() <= parameters.abs_tol);
assert!(residual_rel.abs() <= parameters.rel_tol);
}
}
#[test]
fn nondimensional_force()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = rng.gen_range(parameters.number_of_links_minimum..parameters.number_of_links_maximum);
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let nondimensional_end_to_end_length_per_link= model.isotensional.nondimensional_end_to_end_length_per_link(&nondimensional_force);
let nondimensional_force_out = model.isometric.legendre.nondimensional_force(&nondimensional_end_to_end_length_per_link);
let residual_abs = &nondimensional_force - &nondimensional_force_out;
let residual_rel = &residual_abs/&nondimensional_force;
assert!(residual_abs.abs() <= parameters.abs_tol);
assert!(residual_rel.abs() <= parameters.rel_tol);
}
}
#[test]
fn helmholtz_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = rng.gen_range(parameters.number_of_links_minimum..parameters.number_of_links_maximum);
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let force = nondimensional_force*BOLTZMANN_CONSTANT*temperature/link_length;
let end_to_end_length = model.isotensional.end_to_end_length(&force, &temperature);
let helmholtz_free_energy_legendre = model.isotensional.gibbs_free_energy(&force, &temperature) + force*end_to_end_length;
let helmholtz_free_energy_legendre_out = model.isometric.legendre.helmholtz_free_energy(&end_to_end_length, &temperature);
let residual_abs = &helmholtz_free_energy_legendre - &helmholtz_free_energy_legendre_out + BOLTZMANN_CONSTANT*temperature*(8.0*PI.powi(2)*hinge_mass*link_length.powi(2)*BOLTZMANN_CONSTANT*temperature/PLANCK_CONSTANT.powi(2)).ln();
let residual_rel = &residual_abs/&helmholtz_free_energy_legendre;
assert!(residual_abs.abs() <= parameters.abs_tol);
assert!(residual_rel.abs() <= parameters.rel_tol);
}
}
#[test]
fn helmholtz_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = rng.gen_range(parameters.number_of_links_minimum..parameters.number_of_links_maximum);
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let force = nondimensional_force*BOLTZMANN_CONSTANT*temperature/link_length;
let end_to_end_length = model.isotensional.end_to_end_length(&force, &temperature);
let end_to_end_length_per_link = model.isotensional.end_to_end_length_per_link(&force, &temperature);
let helmholtz_free_energy_per_link_legendre = model.isotensional.gibbs_free_energy_per_link(&force, &temperature) + force*end_to_end_length_per_link;
let helmholtz_free_energy_per_link_legendre_out = model.isometric.legendre.helmholtz_free_energy_per_link(&end_to_end_length, &temperature);
let residual_abs = &helmholtz_free_energy_per_link_legendre - &helmholtz_free_energy_per_link_legendre_out + BOLTZMANN_CONSTANT*temperature*(8.0*PI.powi(2)*hinge_mass*link_length.powi(2)*BOLTZMANN_CONSTANT*temperature/PLANCK_CONSTANT.powi(2)).ln()/(number_of_links as f64);
let residual_rel = &residual_abs/&helmholtz_free_energy_per_link_legendre;
assert!(residual_abs.abs() <= parameters.abs_tol);
assert!(residual_rel.abs() <= parameters.rel_tol);
}
}
#[test]
fn relative_helmholtz_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = rng.gen_range(parameters.number_of_links_minimum..parameters.number_of_links_maximum);
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let force = nondimensional_force*BOLTZMANN_CONSTANT*temperature/link_length;
let end_to_end_length = model.isotensional.end_to_end_length(&force, &temperature);
let relative_helmholtz_free_energy_legendre = model.isotensional.relative_gibbs_free_energy(&force, &temperature) + force*end_to_end_length;
let relative_helmholtz_free_energy_legendre_out = model.isometric.legendre.relative_helmholtz_free_energy(&end_to_end_length, &temperature);
let residual_abs = &relative_helmholtz_free_energy_legendre - &relative_helmholtz_free_energy_legendre_out;
let residual_rel = &residual_abs/&relative_helmholtz_free_energy_legendre;
assert!(residual_abs.abs() <= parameters.abs_tol);
assert!(residual_rel.abs() <= parameters.rel_tol);
}
}
#[test]
fn relative_helmholtz_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = rng.gen_range(parameters.number_of_links_minimum..parameters.number_of_links_maximum);
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let force = nondimensional_force*BOLTZMANN_CONSTANT*temperature/link_length;
let end_to_end_length = model.isotensional.end_to_end_length(&force, &temperature);
let end_to_end_length_per_link = model.isotensional.end_to_end_length_per_link(&force, &temperature);
let relative_helmholtz_free_energy_per_link_legendre = model.isotensional.relative_gibbs_free_energy_per_link(&force, &temperature) + force*end_to_end_length_per_link;
let relative_helmholtz_free_energy_per_link_legendre_out = model.isometric.legendre.relative_helmholtz_free_energy_per_link(&end_to_end_length, &temperature);
let residual_abs = &relative_helmholtz_free_energy_per_link_legendre - &relative_helmholtz_free_energy_per_link_legendre_out;
let residual_rel = &residual_abs/&relative_helmholtz_free_energy_per_link_legendre;
assert!(residual_abs.abs() <= parameters.abs_tol);
assert!(residual_rel.abs() <= parameters.rel_tol);
}
}
#[test]
fn nondimensional_helmholtz_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = rng.gen_range(parameters.number_of_links_minimum..parameters.number_of_links_maximum);
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let nondimensional_end_to_end_length = model.isotensional.nondimensional_end_to_end_length(&nondimensional_force);
let nondimensional_end_to_end_length_per_link = model.isotensional.nondimensional_end_to_end_length_per_link(&nondimensional_force);
let nondimensional_helmholtz_free_energy_legendre = model.isotensional.nondimensional_gibbs_free_energy(&nondimensional_force, &temperature) + nondimensional_force*nondimensional_end_to_end_length;
let nondimensional_helmholtz_free_energy_legendre_out = model.isometric.legendre.nondimensional_helmholtz_free_energy(&nondimensional_end_to_end_length_per_link, &temperature);
let residual_abs = &nondimensional_helmholtz_free_energy_legendre - &nondimensional_helmholtz_free_energy_legendre_out + (8.0*PI.powi(2)*hinge_mass*link_length.powi(2)*BOLTZMANN_CONSTANT*temperature/PLANCK_CONSTANT.powi(2)).ln();
let residual_rel = &residual_abs/&nondimensional_helmholtz_free_energy_legendre;
assert!(residual_abs.abs() <= parameters.abs_tol);
assert!(residual_rel.abs() <= parameters.rel_tol);
}
}
#[test]
fn nondimensional_helmholtz_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = rng.gen_range(parameters.number_of_links_minimum..parameters.number_of_links_maximum);
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let nondimensional_end_to_end_length_per_link = model.isotensional.nondimensional_end_to_end_length_per_link(&nondimensional_force);
let nondimensional_helmholtz_free_energy_per_link_legendre = model.isotensional.nondimensional_gibbs_free_energy_per_link(&nondimensional_force, &temperature) + nondimensional_force*nondimensional_end_to_end_length_per_link;
let nondimensional_helmholtz_free_energy_per_link_legendre_out = model.isometric.legendre.nondimensional_helmholtz_free_energy_per_link(&nondimensional_end_to_end_length_per_link, &temperature);
let residual_abs = &nondimensional_helmholtz_free_energy_per_link_legendre - &nondimensional_helmholtz_free_energy_per_link_legendre_out + (8.0*PI.powi(2)*hinge_mass*link_length.powi(2)*BOLTZMANN_CONSTANT*temperature/PLANCK_CONSTANT.powi(2)).ln()/(number_of_links as f64);
let residual_rel = &residual_abs/&nondimensional_helmholtz_free_energy_per_link_legendre;
assert!(residual_abs.abs() <= parameters.abs_tol);
assert!(residual_rel.abs() <= parameters.rel_tol);
}
}
#[test]
fn nondimensional_relative_helmholtz_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = rng.gen_range(parameters.number_of_links_minimum..parameters.number_of_links_maximum);
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let nondimensional_end_to_end_length = model.isotensional.nondimensional_end_to_end_length(&nondimensional_force);
let nondimensional_end_to_end_length_per_link = model.isotensional.nondimensional_end_to_end_length_per_link(&nondimensional_force);
let nondimensional_relative_helmholtz_free_energy_legendre = model.isotensional.nondimensional_relative_gibbs_free_energy(&nondimensional_force) + nondimensional_force*nondimensional_end_to_end_length;
let nondimensional_relative_helmholtz_free_energy_legendre_out = model.isometric.legendre.nondimensional_relative_helmholtz_free_energy(&nondimensional_end_to_end_length_per_link);
let residual_abs = &nondimensional_relative_helmholtz_free_energy_legendre - &nondimensional_relative_helmholtz_free_energy_legendre_out;
let residual_rel = &residual_abs/&nondimensional_relative_helmholtz_free_energy_legendre;
assert!(residual_abs.abs() <= parameters.abs_tol);
assert!(residual_rel.abs() <= parameters.rel_tol);
}
}
#[test]
fn nondimensional_relative_helmholtz_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = rng.gen_range(parameters.number_of_links_minimum..parameters.number_of_links_maximum);
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let nondimensional_end_to_end_length_per_link = model.isotensional.nondimensional_end_to_end_length_per_link(&nondimensional_force);
let nondimensional_relative_helmholtz_free_energy_per_link_legendre = model.isotensional.nondimensional_relative_gibbs_free_energy_per_link(&nondimensional_force) + nondimensional_force*nondimensional_end_to_end_length_per_link;
let nondimensional_relative_helmholtz_free_energy_per_link_legendre_out = model.isometric.legendre.nondimensional_relative_helmholtz_free_energy_per_link(&nondimensional_end_to_end_length_per_link);
let residual_abs = &nondimensional_relative_helmholtz_free_energy_per_link_legendre - &nondimensional_relative_helmholtz_free_energy_per_link_legendre_out;
let residual_rel = &residual_abs/&nondimensional_relative_helmholtz_free_energy_per_link_legendre;
assert!(residual_abs.abs() <= parameters.abs_tol);
assert!(residual_rel.abs() <= parameters.rel_tol);
}
}
}
mod thermodynamic_limit
{
use super::*;
use rand::Rng;
#[test]
fn end_to_end_length()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_end_to_end_length_per_link = parameters.nondimensional_end_to_end_length_per_link_reference + parameters.nondimensional_end_to_end_length_per_link_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let end_to_end_length = nondimensional_end_to_end_length_per_link*(number_of_links as f64)*link_length;
let force = model.isometric.force(&end_to_end_length, &temperature);
let end_to_end_length_out = model.isotensional.end_to_end_length(&force, &temperature);
let residual_abs = &end_to_end_length - &end_to_end_length_out;
let residual_rel = &residual_abs/&end_to_end_length;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn end_to_end_length_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_end_to_end_length_per_link = parameters.nondimensional_end_to_end_length_per_link_reference + parameters.nondimensional_end_to_end_length_per_link_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let end_to_end_length = nondimensional_end_to_end_length_per_link*(number_of_links as f64)*link_length;
let force = model.isometric.force(&end_to_end_length, &temperature);
let end_to_end_length_per_link = nondimensional_end_to_end_length_per_link*link_length;
let end_to_end_length_per_link_out = model.isotensional.end_to_end_length_per_link(&force, &temperature);
let residual_abs = &end_to_end_length_per_link - &end_to_end_length_per_link_out;
let residual_rel = &residual_abs/&end_to_end_length_per_link;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn nondimensional_end_to_end_length()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_end_to_end_length_per_link = parameters.nondimensional_end_to_end_length_per_link_reference + parameters.nondimensional_end_to_end_length_per_link_scale*(0.5 - rng.gen::<f64>());
let nondimensional_force = model.isometric.nondimensional_force(&nondimensional_end_to_end_length_per_link);
let nondimensional_end_to_end_length = nondimensional_end_to_end_length_per_link*(number_of_links as f64);
let nondimensional_end_to_end_length_out = model.isotensional.nondimensional_end_to_end_length(&nondimensional_force);
let residual_abs = &nondimensional_end_to_end_length - &nondimensional_end_to_end_length_out;
let residual_rel = &residual_abs/&nondimensional_end_to_end_length;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn nondimensional_end_to_end_length_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_end_to_end_length_per_link = parameters.nondimensional_end_to_end_length_per_link_reference + parameters.nondimensional_end_to_end_length_per_link_scale*(0.5 - rng.gen::<f64>());
let nondimensional_force = model.isometric.nondimensional_force(&nondimensional_end_to_end_length_per_link);
let nondimensional_end_to_end_length_per_link_out = model.isotensional.nondimensional_end_to_end_length_per_link(&nondimensional_force);
let residual_abs = &nondimensional_end_to_end_length_per_link - &nondimensional_end_to_end_length_per_link_out;
let residual_rel = &residual_abs/&nondimensional_end_to_end_length_per_link;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn force()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let force = nondimensional_force*BOLTZMANN_CONSTANT*temperature/link_length;
let end_to_end_length = model.isotensional.end_to_end_length(&force, &temperature);
let force_out = model.isometric.force(&end_to_end_length, &temperature);
let residual_abs = &force - &force_out;
let residual_rel = &residual_abs/&force;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn nondimensional_force()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let nondimensional_end_to_end_length_per_link = model.isotensional.nondimensional_end_to_end_length_per_link(&nondimensional_force);
let nondimensional_force_out = model.isometric.nondimensional_force(&nondimensional_end_to_end_length_per_link);
let residual_abs = &nondimensional_force - &nondimensional_force_out;
let residual_rel = &residual_abs/&nondimensional_force;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn helmholtz_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_end_to_end_length_per_link = parameters.nondimensional_end_to_end_length_per_link_reference + parameters.nondimensional_end_to_end_length_per_link_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let end_to_end_length = nondimensional_end_to_end_length_per_link*(number_of_links as f64)*link_length;
let force = model.isometric.force(&end_to_end_length, &temperature);
let helmholtz_free_energy = model.isometric.helmholtz_free_energy(&end_to_end_length, &temperature);
let helmholtz_free_energy_out = model.isotensional.gibbs_free_energy(&force, &temperature) + force*end_to_end_length;
let residual_abs = &helmholtz_free_energy - &helmholtz_free_energy_out;
let residual_rel = &residual_abs/&helmholtz_free_energy;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn helmholtz_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_end_to_end_length_per_link = parameters.nondimensional_end_to_end_length_per_link_reference + parameters.nondimensional_end_to_end_length_per_link_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let end_to_end_length = nondimensional_end_to_end_length_per_link*(number_of_links as f64)*link_length;
let end_to_end_length_per_link = nondimensional_end_to_end_length_per_link*link_length;
let force = model.isometric.force(&end_to_end_length, &temperature);
let helmholtz_free_energy_per_link = model.isometric.helmholtz_free_energy_per_link(&end_to_end_length, &temperature);
let helmholtz_free_energy_per_link_out = model.isotensional.gibbs_free_energy_per_link(&force, &temperature) + force*end_to_end_length_per_link;
let residual_abs = &helmholtz_free_energy_per_link - &helmholtz_free_energy_per_link_out;
let residual_rel = &residual_abs/&helmholtz_free_energy_per_link;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn relative_helmholtz_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_end_to_end_length_per_link = parameters.nondimensional_end_to_end_length_per_link_reference + parameters.nondimensional_end_to_end_length_per_link_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let end_to_end_length = nondimensional_end_to_end_length_per_link*(number_of_links as f64)*link_length;
let force = model.isometric.force(&end_to_end_length, &temperature);
let relative_helmholtz_free_energy = model.isometric.relative_helmholtz_free_energy(&end_to_end_length, &temperature);
let relative_helmholtz_free_energy_out = model.isotensional.relative_gibbs_free_energy(&force, &temperature) + force*end_to_end_length;
let residual_abs = &relative_helmholtz_free_energy - &relative_helmholtz_free_energy_out;
let residual_rel = &residual_abs/&relative_helmholtz_free_energy;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn relative_helmholtz_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_end_to_end_length_per_link = parameters.nondimensional_end_to_end_length_per_link_reference + parameters.nondimensional_end_to_end_length_per_link_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let end_to_end_length = nondimensional_end_to_end_length_per_link*(number_of_links as f64)*link_length;
let end_to_end_length_per_link = nondimensional_end_to_end_length_per_link*link_length;
let force = model.isometric.force(&end_to_end_length, &temperature);
let relative_helmholtz_free_energy_per_link = model.isometric.relative_helmholtz_free_energy_per_link(&end_to_end_length, &temperature);
let relative_helmholtz_free_energy_per_link_out = model.isotensional.relative_gibbs_free_energy_per_link(&force, &temperature) + force*end_to_end_length_per_link;
let residual_abs = &relative_helmholtz_free_energy_per_link - &relative_helmholtz_free_energy_per_link_out;
let residual_rel = &residual_abs/&relative_helmholtz_free_energy_per_link;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn nondimensional_helmholtz_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_end_to_end_length_per_link = parameters.nondimensional_end_to_end_length_per_link_reference + parameters.nondimensional_end_to_end_length_per_link_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let nondimensional_end_to_end_length = nondimensional_end_to_end_length_per_link*(number_of_links as f64);
let nondimensional_force = model.isometric.nondimensional_force(&nondimensional_end_to_end_length_per_link);
let nondimensional_helmholtz_free_energy = model.isometric.nondimensional_helmholtz_free_energy(&nondimensional_end_to_end_length_per_link, &temperature);
let nondimensional_helmholtz_free_energy_out = model.isotensional.nondimensional_gibbs_free_energy(&nondimensional_force, &temperature) + nondimensional_force*nondimensional_end_to_end_length;
let residual_abs = &nondimensional_helmholtz_free_energy - &nondimensional_helmholtz_free_energy_out;
let residual_rel = &residual_abs/&nondimensional_helmholtz_free_energy;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn nondimensional_helmholtz_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_end_to_end_length_per_link = parameters.nondimensional_end_to_end_length_per_link_reference + parameters.nondimensional_end_to_end_length_per_link_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let nondimensional_force = model.isometric.nondimensional_force(&nondimensional_end_to_end_length_per_link);
let nondimensional_helmholtz_free_energy_per_link = model.isometric.nondimensional_helmholtz_free_energy_per_link(&nondimensional_end_to_end_length_per_link, &temperature);
let nondimensional_helmholtz_free_energy_per_link_out = model.isotensional.nondimensional_gibbs_free_energy_per_link(&nondimensional_force, &temperature) + nondimensional_force*nondimensional_end_to_end_length_per_link;
let residual_abs = &nondimensional_helmholtz_free_energy_per_link - &nondimensional_helmholtz_free_energy_per_link_out;
let residual_rel = &residual_abs/&nondimensional_helmholtz_free_energy_per_link;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn nondimensional_relative_helmholtz_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_end_to_end_length_per_link = parameters.nondimensional_end_to_end_length_per_link_reference + parameters.nondimensional_end_to_end_length_per_link_scale*(0.5 - rng.gen::<f64>());
let nondimensional_end_to_end_length = nondimensional_end_to_end_length_per_link*(number_of_links as f64);
let nondimensional_force = model.isometric.nondimensional_force(&nondimensional_end_to_end_length_per_link);
let nondimensional_relative_helmholtz_free_energy = model.isometric.nondimensional_relative_helmholtz_free_energy(&nondimensional_end_to_end_length_per_link);
let nondimensional_relative_helmholtz_free_energy_out = model.isotensional.nondimensional_relative_gibbs_free_energy(&nondimensional_force) + nondimensional_force*nondimensional_end_to_end_length;
let residual_abs = &nondimensional_relative_helmholtz_free_energy - &nondimensional_relative_helmholtz_free_energy_out;
let residual_rel = &residual_abs/&nondimensional_relative_helmholtz_free_energy;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn nondimensional_relative_helmholtz_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_end_to_end_length_per_link = parameters.nondimensional_end_to_end_length_per_link_reference + parameters.nondimensional_end_to_end_length_per_link_scale*(0.5 - rng.gen::<f64>());
let nondimensional_force = model.isometric.nondimensional_force(&nondimensional_end_to_end_length_per_link);
let nondimensional_relative_helmholtz_free_energy_per_link = model.isometric.nondimensional_relative_helmholtz_free_energy_per_link(&nondimensional_end_to_end_length_per_link);
let nondimensional_relative_helmholtz_free_energy_per_link_out = model.isotensional.nondimensional_relative_gibbs_free_energy_per_link(&nondimensional_force) + nondimensional_force*nondimensional_end_to_end_length_per_link;
let residual_abs = &nondimensional_relative_helmholtz_free_energy_per_link - &nondimensional_relative_helmholtz_free_energy_per_link_out;
let residual_rel = &residual_abs/&nondimensional_relative_helmholtz_free_energy_per_link;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn gibbs_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let force = nondimensional_force*BOLTZMANN_CONSTANT*temperature/link_length;
let end_to_end_length = model.isotensional.end_to_end_length(&force, &temperature);
let gibbs_free_energy = model.isotensional.gibbs_free_energy(&force, &temperature);
let gibbs_free_energy_out = model.isometric.helmholtz_free_energy(&end_to_end_length, &temperature) - force*end_to_end_length;
let residual_abs = &gibbs_free_energy - &gibbs_free_energy_out;
let residual_rel = &residual_abs/&gibbs_free_energy;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn gibbs_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let force = nondimensional_force*BOLTZMANN_CONSTANT*temperature/link_length;
let end_to_end_length = model.isotensional.end_to_end_length(&force, &temperature);
let end_to_end_length_per_link = end_to_end_length/(number_of_links as f64);
let gibbs_free_energy_per_link = model.isotensional.gibbs_free_energy_per_link(&force, &temperature);
let gibbs_free_energy_per_link_out = model.isometric.helmholtz_free_energy_per_link(&end_to_end_length, &temperature) - force*end_to_end_length_per_link;
let residual_abs = &gibbs_free_energy_per_link - &gibbs_free_energy_per_link_out;
let residual_rel = &residual_abs/&gibbs_free_energy_per_link;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn relative_gibbs_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let force = nondimensional_force*BOLTZMANN_CONSTANT*temperature/link_length;
let end_to_end_length = model.isotensional.end_to_end_length(&force, &temperature);
let relative_gibbs_free_energy = model.isotensional.relative_gibbs_free_energy(&force, &temperature);
let relative_gibbs_free_energy_out = model.isometric.relative_helmholtz_free_energy(&end_to_end_length, &temperature) - force*end_to_end_length;
let residual_abs = &relative_gibbs_free_energy - &relative_gibbs_free_energy_out;
let residual_rel = &residual_abs/&relative_gibbs_free_energy;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn relative_gibbs_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let force = nondimensional_force*BOLTZMANN_CONSTANT*temperature/link_length;
let end_to_end_length = model.isotensional.end_to_end_length(&force, &temperature);
let end_to_end_length_per_link = end_to_end_length/(number_of_links as f64);
let relative_gibbs_free_energy_per_link = model.isotensional.relative_gibbs_free_energy_per_link(&force, &temperature);
let relative_gibbs_free_energy_per_link_out = model.isometric.relative_helmholtz_free_energy_per_link(&end_to_end_length, &temperature) - force*end_to_end_length_per_link;
let residual_abs = &relative_gibbs_free_energy_per_link - &relative_gibbs_free_energy_per_link_out;
let residual_rel = &residual_abs/&relative_gibbs_free_energy_per_link;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn nondimensional_gibbs_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let nondimensional_end_to_end_length = model.isotensional.nondimensional_end_to_end_length(&nondimensional_force);
let nondimensional_end_to_end_length_per_link = nondimensional_end_to_end_length/(number_of_links as f64);
let nondimensional_gibbs_free_energy = model.isotensional.nondimensional_gibbs_free_energy(&nondimensional_force, &temperature);
let nondimensional_gibbs_free_energy_out = model.isometric.nondimensional_helmholtz_free_energy(&nondimensional_end_to_end_length_per_link, &temperature) - nondimensional_force*nondimensional_end_to_end_length;
let residual_abs = &nondimensional_gibbs_free_energy - &nondimensional_gibbs_free_energy_out;
let residual_rel = &residual_abs/&nondimensional_gibbs_free_energy;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn nondimensional_gibbs_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let nondimensional_end_to_end_length_per_link = model.isotensional.nondimensional_end_to_end_length_per_link(&nondimensional_force);
let nondimensional_gibbs_free_energy_per_link = model.isotensional.nondimensional_gibbs_free_energy_per_link(&nondimensional_force, &temperature);
let nondimensional_gibbs_free_energy_per_link_out = model.isometric.nondimensional_helmholtz_free_energy_per_link(&nondimensional_end_to_end_length_per_link, &temperature) - nondimensional_force*nondimensional_end_to_end_length_per_link;
let residual_abs = &nondimensional_gibbs_free_energy_per_link - &nondimensional_gibbs_free_energy_per_link_out;
let residual_rel = &residual_abs/&nondimensional_gibbs_free_energy_per_link;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn nondimensional_relative_gibbs_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let nondimensional_end_to_end_length = model.isotensional.nondimensional_end_to_end_length(&nondimensional_force);
let nondimensional_end_to_end_length_per_link = nondimensional_end_to_end_length/(number_of_links as f64);
let nondimensional_relative_gibbs_free_energy = model.isotensional.nondimensional_relative_gibbs_free_energy(&nondimensional_force);
let nondimensional_relative_gibbs_free_energy_out = model.isometric.nondimensional_relative_helmholtz_free_energy(&nondimensional_end_to_end_length_per_link) - nondimensional_force*nondimensional_end_to_end_length;
let residual_abs = &nondimensional_relative_gibbs_free_energy - &nondimensional_relative_gibbs_free_energy_out;
let residual_rel = &residual_abs/&nondimensional_relative_gibbs_free_energy;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
#[test]
fn nondimensional_relative_gibbs_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_force = parameters.nondimensional_force_reference + parameters.nondimensional_force_scale*(0.5 - rng.gen::<f64>());
let nondimensional_end_to_end_length_per_link = model.isotensional.nondimensional_end_to_end_length_per_link(&nondimensional_force);
let nondimensional_relative_gibbs_free_energy_per_link = model.isotensional.nondimensional_relative_gibbs_free_energy_per_link(&nondimensional_force);
let nondimensional_relative_gibbs_free_energy_per_link_out = model.isometric.nondimensional_relative_helmholtz_free_energy_per_link(&nondimensional_end_to_end_length_per_link) - nondimensional_force*nondimensional_end_to_end_length_per_link;
let residual_abs = &nondimensional_relative_gibbs_free_energy_per_link - &nondimensional_relative_gibbs_free_energy_per_link_out;
let residual_rel = &residual_abs/&nondimensional_relative_gibbs_free_energy_per_link;
assert!(residual_rel.abs() <= parameters.rel_tol_thermodynamic_limit);
}
}
}
mod modified_canonical_strong_potential_isometric
{
use super::*;
use rand::Rng;
use crate::math::integrate_1d;
use crate::physics::single_chain::
{
ZERO,
POINTS
};
#[test]
fn force()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let integrand_numerator = |end_to_end_length: &f64|
{
(model.modified_canonical.force(&end_to_end_length, &potential_stiffness, &temperature) - model.isometric.force(&end_to_end_length, &temperature)).powi(2)
};
let integrand_denominator = |end_to_end_length: &f64|
{
model.modified_canonical.force(&end_to_end_length, &potential_stiffness, &temperature).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
let denominator = integrate_1d(&integrand_denominator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_force()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let residual_rel = |nondimensional_potential_stiffness|
{
let integrand_numerator = |nondimensional_end_to_end_length_per_link: &f64|
{
(model.modified_canonical.nondimensional_force(&nondimensional_end_to_end_length_per_link, &nondimensional_potential_stiffness) - model.isometric.nondimensional_force(&nondimensional_end_to_end_length_per_link)).powi(2)
};
let integrand_denominator = |nondimensional_end_to_end_length_per_link: &f64|
{
model.modified_canonical.nondimensional_force(&nondimensional_end_to_end_length_per_link, &nondimensional_potential_stiffness).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
let denominator = integrate_1d(&integrand_denominator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn relative_helmholtz_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let integrand_numerator = |end_to_end_length: &f64|
{
(model.modified_canonical.relative_helmholtz_free_energy(&end_to_end_length, &potential_stiffness, &temperature) - model.isometric.relative_helmholtz_free_energy(&end_to_end_length, &temperature)).powi(2)
};
let integrand_denominator = |end_to_end_length: &f64|
{
model.modified_canonical.relative_helmholtz_free_energy(&end_to_end_length, &potential_stiffness, &temperature).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
let denominator = integrate_1d(&integrand_denominator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn relative_helmholtz_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let integrand_numerator = |end_to_end_length: &f64|
{
(model.modified_canonical.relative_helmholtz_free_energy_per_link(&end_to_end_length, &potential_stiffness, &temperature) - model.isometric.relative_helmholtz_free_energy_per_link(&end_to_end_length, &temperature)).powi(2)
};
let integrand_denominator = |end_to_end_length: &f64|
{
model.modified_canonical.relative_helmholtz_free_energy_per_link(&end_to_end_length, &potential_stiffness, &temperature).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
let denominator = integrate_1d(&integrand_denominator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_relative_helmholtz_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let residual_rel = |nondimensional_potential_stiffness|
{
let integrand_numerator = |nondimensional_end_to_end_length_per_link: &f64|
{
(model.modified_canonical.nondimensional_relative_helmholtz_free_energy(&nondimensional_end_to_end_length_per_link, &nondimensional_potential_stiffness) - model.isometric.nondimensional_relative_helmholtz_free_energy(&nondimensional_end_to_end_length_per_link)).powi(2)
};
let integrand_denominator = |nondimensional_end_to_end_length_per_link: &f64|
{
model.modified_canonical.nondimensional_relative_helmholtz_free_energy(&nondimensional_end_to_end_length_per_link, &nondimensional_potential_stiffness).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
let denominator = integrate_1d(&integrand_denominator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_relative_helmholtz_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let residual_rel = |nondimensional_potential_stiffness|
{
let integrand_numerator = |nondimensional_end_to_end_length_per_link: &f64|
{
(model.modified_canonical.nondimensional_relative_helmholtz_free_energy_per_link(&nondimensional_end_to_end_length_per_link, &nondimensional_potential_stiffness) - model.isometric.nondimensional_relative_helmholtz_free_energy_per_link(&nondimensional_end_to_end_length_per_link)).powi(2)
};
let integrand_denominator = |nondimensional_end_to_end_length_per_link: &f64|
{
model.modified_canonical.nondimensional_relative_helmholtz_free_energy_per_link(&nondimensional_end_to_end_length_per_link, &nondimensional_potential_stiffness).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
let denominator = integrate_1d(&integrand_denominator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
}
mod modified_canonical_weak_potential_isotensional
{
use super::*;
use rand::Rng;
use crate::math::integrate_1d;
use crate::physics::single_chain::POINTS;
#[test]
fn end_to_end_length()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.force(&potential_distance, &potential_stiffness, &temperature);
(model.modified_canonical.end_to_end_length(&potential_distance, &potential_stiffness, &temperature) - model.isotensional.end_to_end_length(&force, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
model.modified_canonical.end_to_end_length(&potential_distance, &potential_stiffness, &temperature).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn end_to_end_length_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.force(&potential_distance, &potential_stiffness, &temperature);
(model.modified_canonical.end_to_end_length_per_link(&potential_distance, &potential_stiffness, &temperature) - model.isotensional.end_to_end_length_per_link(&force, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
model.modified_canonical.end_to_end_length_per_link(&potential_distance, &potential_stiffness, &temperature).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_end_to_end_length()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let residual_rel = |nondimensional_potential_stiffness|
{
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.modified_canonical.nondimensional_end_to_end_length(&nondimensional_potential_distance, &nondimensional_potential_stiffness) - model.isotensional.nondimensional_end_to_end_length(&nondimensional_force)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
model.modified_canonical.nondimensional_end_to_end_length(&nondimensional_potential_distance, &nondimensional_potential_stiffness).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_end_to_end_length_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let residual_rel = |nondimensional_potential_stiffness|
{
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.modified_canonical.nondimensional_end_to_end_length_per_link(&nondimensional_potential_distance, &nondimensional_potential_stiffness) - model.isotensional.nondimensional_end_to_end_length_per_link(&nondimensional_force)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
model.modified_canonical.nondimensional_end_to_end_length_per_link(&nondimensional_potential_distance, &nondimensional_potential_stiffness).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn gibbs_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let potential_distance_ref = parameters.nondimensional_potential_distance_large_1*(number_of_links as f64)*link_length;
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let force_ref = model.modified_canonical.force(&potential_distance_ref, &potential_stiffness, &temperature);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.force(&potential_distance, &potential_stiffness, &temperature);
(model.modified_canonical.asymptotic.weak_potential.gibbs_free_energy(&potential_distance, &potential_stiffness, &temperature) - model.modified_canonical.asymptotic.weak_potential.gibbs_free_energy(&potential_distance_ref, &potential_stiffness, &temperature) - model.isotensional.gibbs_free_energy(&force, &temperature) + model.isotensional.gibbs_free_energy(&force_ref, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
(model.modified_canonical.asymptotic.weak_potential.gibbs_free_energy(&potential_distance, &potential_stiffness, &temperature) - model.modified_canonical.asymptotic.weak_potential.gibbs_free_energy(&potential_distance_ref, &potential_stiffness, &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn gibbs_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let potential_distance_ref = parameters.nondimensional_potential_distance_large_1*(number_of_links as f64)*link_length;
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let force_ref = model.modified_canonical.force(&potential_distance_ref, &potential_stiffness, &temperature);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.force(&potential_distance, &potential_stiffness, &temperature);
(model.modified_canonical.asymptotic.weak_potential.gibbs_free_energy_per_link(&potential_distance, &potential_stiffness, &temperature) - model.modified_canonical.asymptotic.weak_potential.gibbs_free_energy_per_link(&potential_distance_ref, &potential_stiffness, &temperature) - model.isotensional.gibbs_free_energy_per_link(&force, &temperature) + model.isotensional.gibbs_free_energy_per_link(&force_ref, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
(model.modified_canonical.asymptotic.weak_potential.gibbs_free_energy_per_link(&potential_distance, &potential_stiffness, &temperature) - model.modified_canonical.asymptotic.weak_potential.gibbs_free_energy_per_link(&potential_distance_ref, &potential_stiffness, &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn relative_gibbs_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let potential_distance_ref = parameters.nondimensional_potential_distance_large_1*(number_of_links as f64)*link_length;
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let force_ref = model.modified_canonical.force(&potential_distance_ref, &potential_stiffness, &temperature);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.force(&potential_distance, &potential_stiffness, &temperature);
(model.modified_canonical.asymptotic.weak_potential.relative_gibbs_free_energy(&potential_distance, &potential_stiffness, &temperature) - model.modified_canonical.asymptotic.weak_potential.relative_gibbs_free_energy(&potential_distance_ref, &potential_stiffness, &temperature) - model.isotensional.relative_gibbs_free_energy(&force, &temperature) + model.isotensional.relative_gibbs_free_energy(&force_ref, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
(model.modified_canonical.asymptotic.weak_potential.relative_gibbs_free_energy(&potential_distance, &potential_stiffness, &temperature) - model.modified_canonical.asymptotic.weak_potential.relative_gibbs_free_energy(&potential_distance_ref, &potential_stiffness, &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn relative_gibbs_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let potential_distance_ref = parameters.nondimensional_potential_distance_large_1*(number_of_links as f64)*link_length;
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let force_ref = model.modified_canonical.force(&potential_distance_ref, &potential_stiffness, &temperature);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.force(&potential_distance, &potential_stiffness, &temperature);
(model.modified_canonical.asymptotic.weak_potential.relative_gibbs_free_energy_per_link(&potential_distance, &potential_stiffness, &temperature) - model.modified_canonical.asymptotic.weak_potential.relative_gibbs_free_energy_per_link(&potential_distance_ref, &potential_stiffness, &temperature) - model.isotensional.relative_gibbs_free_energy_per_link(&force, &temperature) + model.isotensional.relative_gibbs_free_energy_per_link(&force_ref, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
(model.modified_canonical.asymptotic.weak_potential.relative_gibbs_free_energy_per_link(&potential_distance, &potential_stiffness, &temperature) - model.modified_canonical.asymptotic.weak_potential.relative_gibbs_free_energy_per_link(&potential_distance_ref, &potential_stiffness, &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_gibbs_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let nondimensional_potential_distance_ref = parameters.nondimensional_potential_distance_large_1;
let residual_rel = |nondimensional_potential_stiffness|
{
let nondimensional_force_ref = model.modified_canonical.nondimensional_force(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.modified_canonical.asymptotic.weak_potential.nondimensional_gibbs_free_energy(&nondimensional_potential_distance, &nondimensional_potential_stiffness, &temperature) - model.modified_canonical.asymptotic.weak_potential.nondimensional_gibbs_free_energy(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness, &temperature) - model.isotensional.nondimensional_gibbs_free_energy(&nondimensional_force, &temperature) + model.isotensional.nondimensional_gibbs_free_energy(&nondimensional_force_ref, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
(model.modified_canonical.asymptotic.weak_potential.nondimensional_gibbs_free_energy(&nondimensional_potential_distance, &nondimensional_potential_stiffness, &temperature) - model.modified_canonical.asymptotic.weak_potential.nondimensional_gibbs_free_energy(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness, &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_gibbs_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let nondimensional_potential_distance_ref = parameters.nondimensional_potential_distance_large_1;
let residual_rel = |nondimensional_potential_stiffness|
{
let nondimensional_force_ref = model.modified_canonical.nondimensional_force(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.modified_canonical.asymptotic.weak_potential.nondimensional_gibbs_free_energy_per_link(&nondimensional_potential_distance, &nondimensional_potential_stiffness, &temperature) - model.modified_canonical.asymptotic.weak_potential.nondimensional_gibbs_free_energy_per_link(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness, &temperature) - model.isotensional.nondimensional_gibbs_free_energy_per_link(&nondimensional_force, &temperature) + model.isotensional.nondimensional_gibbs_free_energy_per_link(&nondimensional_force_ref, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
(model.modified_canonical.asymptotic.weak_potential.nondimensional_gibbs_free_energy_per_link(&nondimensional_potential_distance, &nondimensional_potential_stiffness, &temperature) - model.modified_canonical.asymptotic.weak_potential.nondimensional_gibbs_free_energy_per_link(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness, &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_relative_gibbs_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_potential_distance_ref = parameters.nondimensional_potential_distance_large_1;
let residual_rel = |nondimensional_potential_stiffness|
{
let nondimensional_force_ref = model.modified_canonical.nondimensional_force(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.modified_canonical.asymptotic.weak_potential.nondimensional_relative_gibbs_free_energy(&nondimensional_potential_distance, &nondimensional_potential_stiffness) - model.modified_canonical.asymptotic.weak_potential.nondimensional_relative_gibbs_free_energy(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness) - model.isotensional.nondimensional_relative_gibbs_free_energy(&nondimensional_force) + model.isotensional.nondimensional_relative_gibbs_free_energy(&nondimensional_force_ref)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
(model.modified_canonical.asymptotic.weak_potential.nondimensional_relative_gibbs_free_energy(&nondimensional_potential_distance, &nondimensional_potential_stiffness) - model.modified_canonical.asymptotic.weak_potential.nondimensional_relative_gibbs_free_energy(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_relative_gibbs_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_potential_distance_ref = parameters.nondimensional_potential_distance_large_1;
let residual_rel = |nondimensional_potential_stiffness|
{
let nondimensional_force_ref = model.modified_canonical.nondimensional_force(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.modified_canonical.asymptotic.weak_potential.nondimensional_relative_gibbs_free_energy_per_link(&nondimensional_potential_distance, &nondimensional_potential_stiffness) - model.modified_canonical.asymptotic.weak_potential.nondimensional_relative_gibbs_free_energy_per_link(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness) - model.isotensional.nondimensional_relative_gibbs_free_energy_per_link(&nondimensional_force) + model.isotensional.nondimensional_relative_gibbs_free_energy_per_link(&nondimensional_force_ref)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
(model.modified_canonical.asymptotic.weak_potential.nondimensional_relative_gibbs_free_energy_per_link(&nondimensional_potential_distance, &nondimensional_potential_stiffness) - model.modified_canonical.asymptotic.weak_potential.nondimensional_relative_gibbs_free_energy_per_link(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
}
mod modified_canonical_asymptotic_strong_potential_isometric
{
use super::*;
use rand::Rng;
use crate::math::integrate_1d;
use crate::physics::single_chain::
{
ZERO,
POINTS
};
#[test]
fn force()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let integrand_numerator = |end_to_end_length: &f64|
{
(model.isometric.force(&end_to_end_length, &temperature) - model.modified_canonical.asymptotic.strong_potential.force(&end_to_end_length, &potential_stiffness, &temperature)).powi(2)
};
let integrand_denominator = |end_to_end_length: &f64|
{
model.isometric.force(&end_to_end_length, &temperature).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
let denominator = integrate_1d(&integrand_denominator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_force()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let residual_rel = |nondimensional_potential_stiffness|
{
let integrand_numerator = |nondimensional_end_to_end_length_per_link: &f64|
{
(model.isometric.nondimensional_force(&nondimensional_end_to_end_length_per_link) - model.modified_canonical.asymptotic.strong_potential.nondimensional_force(&nondimensional_end_to_end_length_per_link, &nondimensional_potential_stiffness)).powi(2)
};
let integrand_denominator = |nondimensional_end_to_end_length_per_link: &f64|
{
model.isometric.nondimensional_force(&nondimensional_end_to_end_length_per_link).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
let denominator = integrate_1d(&integrand_denominator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn helmholtz_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let integrand_numerator = |end_to_end_length: &f64|
{
(model.isometric.helmholtz_free_energy(&end_to_end_length, &temperature) - model.isometric.helmholtz_free_energy(&(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &temperature) - model.modified_canonical.asymptotic.strong_potential.helmholtz_free_energy(&end_to_end_length, &potential_stiffness, &temperature) + model.modified_canonical.asymptotic.strong_potential.helmholtz_free_energy(&(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &potential_stiffness, &temperature)).powi(2)
};
let integrand_denominator = |end_to_end_length: &f64|
{
(model.isometric.helmholtz_free_energy(&end_to_end_length, &temperature) - model.isometric.helmholtz_free_energy(&(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
let denominator = integrate_1d(&integrand_denominator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn helmholtz_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let integrand_numerator = |end_to_end_length: &f64|
{
(model.isometric.helmholtz_free_energy_per_link(&end_to_end_length, &temperature) - model.isometric.helmholtz_free_energy_per_link(&(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &temperature) - model.modified_canonical.asymptotic.strong_potential.helmholtz_free_energy_per_link(&end_to_end_length, &potential_stiffness, &temperature) + model.modified_canonical.asymptotic.strong_potential.helmholtz_free_energy_per_link(&(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &potential_stiffness, &temperature)).powi(2)
};
let integrand_denominator = |end_to_end_length: &f64|
{
(model.isometric.helmholtz_free_energy_per_link(&end_to_end_length, &temperature) - model.isometric.helmholtz_free_energy_per_link(&(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
let denominator = integrate_1d(&integrand_denominator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn relative_helmholtz_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let integrand_numerator = |end_to_end_length: &f64|
{
(model.isometric.relative_helmholtz_free_energy(&end_to_end_length, &temperature) - model.isometric.relative_helmholtz_free_energy(&(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &temperature) - model.modified_canonical.asymptotic.strong_potential.relative_helmholtz_free_energy(&end_to_end_length, &potential_stiffness, &temperature) + model.modified_canonical.asymptotic.strong_potential.relative_helmholtz_free_energy(&(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &potential_stiffness, &temperature)).powi(2)
};
let integrand_denominator = |end_to_end_length: &f64|
{
(model.isometric.relative_helmholtz_free_energy(&end_to_end_length, &temperature) - model.isometric.relative_helmholtz_free_energy(&(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
let denominator = integrate_1d(&integrand_denominator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn relative_helmholtz_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let integrand_numerator = |end_to_end_length: &f64|
{
(model.isometric.relative_helmholtz_free_energy_per_link(&end_to_end_length, &temperature) - model.isometric.relative_helmholtz_free_energy_per_link(&(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &temperature) - model.modified_canonical.asymptotic.strong_potential.relative_helmholtz_free_energy_per_link(&end_to_end_length, &potential_stiffness, &temperature) + model.modified_canonical.asymptotic.strong_potential.relative_helmholtz_free_energy_per_link(&(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &potential_stiffness, &temperature)).powi(2)
};
let integrand_denominator = |end_to_end_length: &f64|
{
(model.isometric.relative_helmholtz_free_energy_per_link(&end_to_end_length, &temperature) - model.isometric.relative_helmholtz_free_energy_per_link(&(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
let denominator = integrate_1d(&integrand_denominator, &(ZERO*(number_of_links as f64)*link_length), &(parameters.nondimensional_potential_distance_small*(number_of_links as f64)*link_length), &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_helmholtz_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let residual_rel = |nondimensional_potential_stiffness|
{
let integrand_numerator = |nondimensional_end_to_end_length_per_link: &f64|
{
(model.isometric.nondimensional_helmholtz_free_energy(&nondimensional_end_to_end_length_per_link, &temperature) - model.isometric.nondimensional_helmholtz_free_energy(¶meters.nondimensional_potential_distance_small, &temperature) - model.modified_canonical.asymptotic.strong_potential.nondimensional_helmholtz_free_energy(&nondimensional_end_to_end_length_per_link, &nondimensional_potential_stiffness, &temperature) + model.modified_canonical.asymptotic.strong_potential.nondimensional_helmholtz_free_energy(¶meters.nondimensional_potential_distance_small, &nondimensional_potential_stiffness, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_end_to_end_length_per_link: &f64|
{
(model.isometric.nondimensional_helmholtz_free_energy(&nondimensional_end_to_end_length_per_link, &temperature) - model.isometric.nondimensional_helmholtz_free_energy(¶meters.nondimensional_potential_distance_small, &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
let denominator = integrate_1d(&integrand_denominator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_helmholtz_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let residual_rel = |nondimensional_potential_stiffness|
{
let integrand_numerator = |nondimensional_end_to_end_length_per_link: &f64|
{
(model.isometric.nondimensional_helmholtz_free_energy_per_link(&nondimensional_end_to_end_length_per_link, &temperature) - model.isometric.nondimensional_helmholtz_free_energy_per_link(¶meters.nondimensional_potential_distance_small, &temperature) - model.modified_canonical.asymptotic.strong_potential.nondimensional_helmholtz_free_energy_per_link(&nondimensional_end_to_end_length_per_link, &nondimensional_potential_stiffness, &temperature) + model.modified_canonical.asymptotic.strong_potential.nondimensional_helmholtz_free_energy_per_link(¶meters.nondimensional_potential_distance_small, &nondimensional_potential_stiffness, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_end_to_end_length_per_link: &f64|
{
(model.isometric.nondimensional_helmholtz_free_energy_per_link(&nondimensional_end_to_end_length_per_link, &temperature) - model.isometric.nondimensional_helmholtz_free_energy_per_link(¶meters.nondimensional_potential_distance_small, &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
let denominator = integrate_1d(&integrand_denominator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_relative_helmholtz_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let residual_rel = |nondimensional_potential_stiffness|
{
let integrand_numerator = |nondimensional_end_to_end_length_per_link: &f64|
{
(model.isometric.nondimensional_relative_helmholtz_free_energy(&nondimensional_end_to_end_length_per_link) - model.isometric.nondimensional_relative_helmholtz_free_energy(¶meters.nondimensional_potential_distance_small) - model.modified_canonical.asymptotic.strong_potential.nondimensional_relative_helmholtz_free_energy(&nondimensional_end_to_end_length_per_link, &nondimensional_potential_stiffness) + model.modified_canonical.asymptotic.strong_potential.nondimensional_relative_helmholtz_free_energy(¶meters.nondimensional_potential_distance_small, &nondimensional_potential_stiffness)).powi(2)
};
let integrand_denominator = |nondimensional_end_to_end_length_per_link: &f64|
{
(model.isometric.nondimensional_relative_helmholtz_free_energy(&nondimensional_end_to_end_length_per_link) - model.isometric.nondimensional_relative_helmholtz_free_energy(¶meters.nondimensional_potential_distance_small)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
let denominator = integrate_1d(&integrand_denominator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_relative_helmholtz_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let residual_rel = |nondimensional_potential_stiffness|
{
let integrand_numerator = |nondimensional_end_to_end_length_per_link: &f64|
{
(model.isometric.nondimensional_relative_helmholtz_free_energy_per_link(&nondimensional_end_to_end_length_per_link) - model.isometric.nondimensional_relative_helmholtz_free_energy_per_link(¶meters.nondimensional_potential_distance_small) - model.modified_canonical.asymptotic.strong_potential.nondimensional_relative_helmholtz_free_energy_per_link(&nondimensional_end_to_end_length_per_link, &nondimensional_potential_stiffness) + model.modified_canonical.asymptotic.strong_potential.nondimensional_relative_helmholtz_free_energy_per_link(¶meters.nondimensional_potential_distance_small, &nondimensional_potential_stiffness)).powi(2)
};
let integrand_denominator = |nondimensional_end_to_end_length_per_link: &f64|
{
(model.isometric.nondimensional_relative_helmholtz_free_energy_per_link(&nondimensional_end_to_end_length_per_link) - model.isometric.nondimensional_relative_helmholtz_free_energy_per_link(¶meters.nondimensional_potential_distance_small)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
let denominator = integrate_1d(&integrand_denominator, &ZERO, ¶meters.nondimensional_potential_distance_small, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_large);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_large*parameters.log_log_scale);
let log_log_slope = (residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
}
mod modified_canonical_asymptotic_weak_potential_isotensional
{
use super::*;
use rand::Rng;
use crate::math::integrate_1d;
use crate::physics::single_chain::POINTS;
#[test]
fn end_to_end_length()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.asymptotic.weak_potential.force(&potential_distance, &potential_stiffness);
(model.modified_canonical.asymptotic.weak_potential.end_to_end_length(&potential_distance, &potential_stiffness, &temperature) - model.isotensional.end_to_end_length(&force, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
model.modified_canonical.asymptotic.weak_potential.end_to_end_length(&potential_distance, &potential_stiffness, &temperature).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn end_to_end_length_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.asymptotic.weak_potential.force(&potential_distance, &potential_stiffness);
(model.modified_canonical.asymptotic.weak_potential.end_to_end_length_per_link(&potential_distance, &potential_stiffness, &temperature) - model.isotensional.end_to_end_length_per_link(&force, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
model.modified_canonical.asymptotic.weak_potential.end_to_end_length_per_link(&potential_distance, &potential_stiffness, &temperature).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_end_to_end_length()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let residual_rel = |nondimensional_potential_stiffness|
{
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.asymptotic.weak_potential.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.modified_canonical.asymptotic.weak_potential.nondimensional_end_to_end_length(&nondimensional_potential_distance, &nondimensional_potential_stiffness) - model.isotensional.nondimensional_end_to_end_length(&nondimensional_force)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
model.modified_canonical.asymptotic.weak_potential.nondimensional_end_to_end_length(&nondimensional_potential_distance, &nondimensional_potential_stiffness).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_end_to_end_length_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let residual_rel = |nondimensional_potential_stiffness|
{
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.asymptotic.weak_potential.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.modified_canonical.asymptotic.weak_potential.nondimensional_end_to_end_length_per_link(&nondimensional_potential_distance, &nondimensional_potential_stiffness) - model.isotensional.nondimensional_end_to_end_length_per_link(&nondimensional_force)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
model.modified_canonical.asymptotic.weak_potential.nondimensional_end_to_end_length_per_link(&nondimensional_potential_distance, &nondimensional_potential_stiffness).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn gibbs_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let potential_distance_ref = parameters.nondimensional_potential_distance_large_1*(number_of_links as f64)*link_length;
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let force_ref = model.modified_canonical.asymptotic.weak_potential.force(&potential_distance_ref, &potential_stiffness);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.asymptotic.weak_potential.force(&potential_distance, &potential_stiffness);
(model.isotensional.gibbs_free_energy(&force, &temperature) - model.isotensional.gibbs_free_energy(&force_ref, &temperature) - model.modified_canonical.asymptotic.weak_potential.gibbs_free_energy(&potential_distance, &potential_stiffness, &temperature) + model.modified_canonical.asymptotic.weak_potential.gibbs_free_energy(&potential_distance_ref, &potential_stiffness, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.asymptotic.weak_potential.force(&potential_distance, &potential_stiffness);
(model.isotensional.gibbs_free_energy(&force, &temperature) - model.isotensional.gibbs_free_energy(&force_ref, &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn gibbs_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let potential_distance_ref = parameters.nondimensional_potential_distance_large_1*(number_of_links as f64)*link_length;
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let force_ref = model.modified_canonical.asymptotic.weak_potential.force(&potential_distance_ref, &potential_stiffness);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.asymptotic.weak_potential.force(&potential_distance, &potential_stiffness);
(model.isotensional.gibbs_free_energy_per_link(&force, &temperature) - model.isotensional.gibbs_free_energy_per_link(&force_ref, &temperature) - model.modified_canonical.asymptotic.weak_potential.gibbs_free_energy_per_link(&potential_distance, &potential_stiffness, &temperature) + model.modified_canonical.asymptotic.weak_potential.gibbs_free_energy_per_link(&potential_distance_ref, &potential_stiffness, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.asymptotic.weak_potential.force(&potential_distance, &potential_stiffness);
(model.isotensional.gibbs_free_energy_per_link(&force, &temperature) - model.isotensional.gibbs_free_energy_per_link(&force_ref, &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn relative_gibbs_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let potential_distance_ref = parameters.nondimensional_potential_distance_large_1*(number_of_links as f64)*link_length;
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let force_ref = model.modified_canonical.asymptotic.weak_potential.force(&potential_distance_ref, &potential_stiffness);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.asymptotic.weak_potential.force(&potential_distance, &potential_stiffness);
(model.isotensional.relative_gibbs_free_energy(&force, &temperature) - model.isotensional.relative_gibbs_free_energy(&force_ref, &temperature) - model.modified_canonical.asymptotic.weak_potential.relative_gibbs_free_energy(&potential_distance, &potential_stiffness, &temperature) + model.modified_canonical.asymptotic.weak_potential.relative_gibbs_free_energy(&potential_distance_ref, &potential_stiffness, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.asymptotic.weak_potential.force(&potential_distance, &potential_stiffness);
(model.isotensional.relative_gibbs_free_energy(&force, &temperature) - model.isotensional.relative_gibbs_free_energy(&force_ref, &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn relative_gibbs_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let potential_distance_ref = parameters.nondimensional_potential_distance_large_1*(number_of_links as f64)*link_length;
let residual_rel = |nondimensional_potential_stiffness|
{
let potential_stiffness = nondimensional_potential_stiffness/link_length.powi(2)*BOLTZMANN_CONSTANT*temperature;
let force_ref = model.modified_canonical.asymptotic.weak_potential.force(&potential_distance_ref, &potential_stiffness);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.asymptotic.weak_potential.force(&potential_distance, &potential_stiffness);
(model.isotensional.relative_gibbs_free_energy_per_link(&force, &temperature) - model.isotensional.relative_gibbs_free_energy_per_link(&force_ref, &temperature) - model.modified_canonical.asymptotic.weak_potential.relative_gibbs_free_energy_per_link(&potential_distance, &potential_stiffness, &temperature) + model.modified_canonical.asymptotic.weak_potential.relative_gibbs_free_energy_per_link(&potential_distance_ref, &potential_stiffness, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let potential_distance = (number_of_links as f64)*link_length*nondimensional_potential_distance;
let force = model.modified_canonical.asymptotic.weak_potential.force(&potential_distance, &potential_stiffness);
(model.isotensional.relative_gibbs_free_energy_per_link(&force, &temperature) - model.isotensional.relative_gibbs_free_energy_per_link(&force_ref, &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_gibbs_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let nondimensional_potential_distance_ref = parameters.nondimensional_potential_distance_large_1;
let residual_rel = |nondimensional_potential_stiffness|
{
let nondimensional_force_ref = model.modified_canonical.asymptotic.weak_potential.nondimensional_force(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.asymptotic.weak_potential.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.isotensional.nondimensional_gibbs_free_energy(&nondimensional_force, &temperature) - model.isotensional.nondimensional_gibbs_free_energy(&nondimensional_force_ref, &temperature) - model.modified_canonical.asymptotic.weak_potential.nondimensional_gibbs_free_energy(&nondimensional_potential_distance, &nondimensional_potential_stiffness, &temperature) + model.modified_canonical.asymptotic.weak_potential.nondimensional_gibbs_free_energy(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.asymptotic.weak_potential.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.isotensional.nondimensional_gibbs_free_energy(&nondimensional_force, &temperature) - model.isotensional.nondimensional_gibbs_free_energy(&nondimensional_force_ref, &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_gibbs_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let temperature = parameters.temperature_reference + parameters.temperature_scale*(0.5 - rng.gen::<f64>());
let nondimensional_potential_distance_ref = parameters.nondimensional_potential_distance_large_1;
let residual_rel = |nondimensional_potential_stiffness|
{
let nondimensional_force_ref = model.modified_canonical.asymptotic.weak_potential.nondimensional_force(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.asymptotic.weak_potential.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.isotensional.nondimensional_gibbs_free_energy_per_link(&nondimensional_force, &temperature) - model.isotensional.nondimensional_gibbs_free_energy_per_link(&nondimensional_force_ref, &temperature) - model.modified_canonical.asymptotic.weak_potential.nondimensional_gibbs_free_energy_per_link(&nondimensional_potential_distance, &nondimensional_potential_stiffness, &temperature) + model.modified_canonical.asymptotic.weak_potential.nondimensional_gibbs_free_energy_per_link(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness, &temperature)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.asymptotic.weak_potential.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.isotensional.nondimensional_gibbs_free_energy_per_link(&nondimensional_force, &temperature) - model.isotensional.nondimensional_gibbs_free_energy_per_link(&nondimensional_force_ref, &temperature)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_relative_gibbs_free_energy()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_potential_distance_ref = parameters.nondimensional_potential_distance_large_1;
let residual_rel = |nondimensional_potential_stiffness|
{
let nondimensional_force_ref = model.modified_canonical.asymptotic.weak_potential.nondimensional_force(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.asymptotic.weak_potential.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.isotensional.nondimensional_relative_gibbs_free_energy(&nondimensional_force,) - model.isotensional.nondimensional_relative_gibbs_free_energy(&nondimensional_force_ref) - model.modified_canonical.asymptotic.weak_potential.nondimensional_relative_gibbs_free_energy(&nondimensional_potential_distance, &nondimensional_potential_stiffness) + model.modified_canonical.asymptotic.weak_potential.nondimensional_relative_gibbs_free_energy(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.asymptotic.weak_potential.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.isotensional.nondimensional_relative_gibbs_free_energy(&nondimensional_force) - model.isotensional.nondimensional_relative_gibbs_free_energy(&nondimensional_force_ref)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
#[test]
fn nondimensional_relative_gibbs_free_energy_per_link()
{
let mut rng = rand::thread_rng();
let parameters = Parameters::default();
for _ in 0..parameters.number_of_loops
{
let number_of_links: u8 = parameters.number_of_links_maximum - parameters.number_of_links_minimum;
let link_length = parameters.link_length_reference + parameters.link_length_scale*(0.5 - rng.gen::<f64>());
let hinge_mass = parameters.hinge_mass_reference + parameters.hinge_mass_scale*(0.5 - rng.gen::<f64>());
let model = FJC::init(number_of_links, link_length, hinge_mass);
let nondimensional_potential_distance_ref = parameters.nondimensional_potential_distance_large_1;
let residual_rel = |nondimensional_potential_stiffness|
{
let nondimensional_force_ref = model.modified_canonical.asymptotic.weak_potential.nondimensional_force(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness);
let integrand_numerator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.asymptotic.weak_potential.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.isotensional.nondimensional_relative_gibbs_free_energy_per_link(&nondimensional_force,) - model.isotensional.nondimensional_relative_gibbs_free_energy_per_link(&nondimensional_force_ref) - model.modified_canonical.asymptotic.weak_potential.nondimensional_relative_gibbs_free_energy_per_link(&nondimensional_potential_distance, &nondimensional_potential_stiffness) + model.modified_canonical.asymptotic.weak_potential.nondimensional_relative_gibbs_free_energy_per_link(&nondimensional_potential_distance_ref, &nondimensional_potential_stiffness)).powi(2)
};
let integrand_denominator = |nondimensional_potential_distance: &f64|
{
let nondimensional_force = model.modified_canonical.asymptotic.weak_potential.nondimensional_force(&nondimensional_potential_distance, &nondimensional_potential_stiffness);
(model.isotensional.nondimensional_relative_gibbs_free_energy_per_link(&nondimensional_force) - model.isotensional.nondimensional_relative_gibbs_free_energy_per_link(&nondimensional_force_ref)).powi(2)
};
let numerator = integrate_1d(&integrand_numerator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
let denominator = integrate_1d(&integrand_denominator, ¶meters.nondimensional_potential_distance_large_1, ¶meters.nondimensional_potential_distance_large_2, &POINTS);
(numerator/denominator).sqrt()
};
let residual_rel_1 = residual_rel(parameters.nondimensional_potential_stiffness_small);
let residual_rel_2 = residual_rel(parameters.nondimensional_potential_stiffness_small*parameters.log_log_scale);
let log_log_slope = -(residual_rel_2/residual_rel_1).ln()/(parameters.log_log_scale).ln();
assert!((log_log_slope + 1.0).abs() <= parameters.log_log_tol);
}
}
}