#[cfg(feature = "extern")]
pub mod ex;
#[cfg(feature = "python")]
pub mod py;
mod test;
use super::
{
treloar_sums,
treloar_sum_0_with_prefactor
};
use std::f64::consts::PI;
use crate::math::
{
inverse_langevin,
integrate_1d
};
use crate::physics::
{
PLANCK_CONSTANT,
BOLTZMANN_CONSTANT
};
use crate::physics::single_chain::
{
ONE,
ZERO,
POINTS
};
pub struct FJC
{
pub hinge_mass: f64,
pub link_length: f64,
pub number_of_links: u8,
normalization_nondimensional_equilibrium_distribution: f64
}
pub fn force(number_of_links: &u8, link_length: &f64, end_to_end_length: &f64, temperature: &f64) -> f64
{
BOLTZMANN_CONSTANT*temperature/link_length*nondimensional_force(&(end_to_end_length/((*number_of_links as f64)*link_length)))
}
pub fn nondimensional_force(nondimensional_end_to_end_length_per_link: &f64) -> f64
{
inverse_langevin(nondimensional_end_to_end_length_per_link)
}
pub fn helmholtz_free_energy(number_of_links: &u8, link_length: &f64, hinge_mass: &f64, end_to_end_length: &f64, temperature: &f64) -> f64
{
nondimensional_helmholtz_free_energy(number_of_links, link_length, hinge_mass, &(end_to_end_length/((*number_of_links as f64)*link_length)), temperature)*BOLTZMANN_CONSTANT*temperature
}
pub fn helmholtz_free_energy_per_link(number_of_links: &u8, link_length: &f64, hinge_mass: &f64, end_to_end_length: &f64, temperature: &f64) -> f64
{
nondimensional_helmholtz_free_energy_per_link(number_of_links, link_length, hinge_mass, &(end_to_end_length/((*number_of_links as f64)*link_length)), temperature)*BOLTZMANN_CONSTANT*temperature
}
pub fn relative_helmholtz_free_energy(number_of_links: &u8, link_length: &f64, end_to_end_length: &f64, temperature: &f64) -> f64
{
nondimensional_relative_helmholtz_free_energy(number_of_links, &(end_to_end_length/((*number_of_links as f64)*link_length)))*BOLTZMANN_CONSTANT*temperature
}
pub fn relative_helmholtz_free_energy_per_link(number_of_links: &u8, link_length: &f64, end_to_end_length: &f64, temperature: &f64) -> f64
{
nondimensional_relative_helmholtz_free_energy_per_link(&(end_to_end_length/((*number_of_links as f64)*link_length)))*BOLTZMANN_CONSTANT*temperature
}
pub fn nondimensional_helmholtz_free_energy(number_of_links: &u8, link_length: &f64, hinge_mass: &f64, nondimensional_end_to_end_length_per_link: &f64, temperature: &f64) -> f64
{
nondimensional_relative_helmholtz_free_energy(number_of_links, nondimensional_end_to_end_length_per_link) - ((*number_of_links as f64) - 1.0)*(8.0*PI.powi(2)*hinge_mass*link_length.powi(2)*BOLTZMANN_CONSTANT*temperature/PLANCK_CONSTANT.powi(2)).ln()
}
pub fn nondimensional_helmholtz_free_energy_per_link(number_of_links: &u8, link_length: &f64, hinge_mass: &f64, nondimensional_end_to_end_length_per_link: &f64, temperature: &f64) -> f64
{
nondimensional_relative_helmholtz_free_energy_per_link(nondimensional_end_to_end_length_per_link) - (1.0 - 1.0/(*number_of_links as f64))*(8.0*PI.powi(2)*hinge_mass*link_length.powi(2)*BOLTZMANN_CONSTANT*temperature/PLANCK_CONSTANT.powi(2)).ln()
}
pub fn nondimensional_relative_helmholtz_free_energy(number_of_links: &u8, nondimensional_end_to_end_length_per_link: &f64) -> f64
{
nondimensional_relative_helmholtz_free_energy_per_link(nondimensional_end_to_end_length_per_link)*(*number_of_links as f64)
}
pub fn nondimensional_relative_helmholtz_free_energy_per_link(nondimensional_end_to_end_length_per_link: &f64) -> f64
{
let nondimensional_force = nondimensional_force(nondimensional_end_to_end_length_per_link);
nondimensional_force**nondimensional_end_to_end_length_per_link - (nondimensional_force.sinh()/nondimensional_force).ln()
}
pub fn equilibrium_distribution(number_of_links: &u8, link_length: &f64, normalization_nondimensional_equilibrium_distribution: &f64, end_to_end_length: &f64) -> f64
{
let contour_length = (*number_of_links as f64)*link_length;
nondimensional_equilibrium_distribution(number_of_links, normalization_nondimensional_equilibrium_distribution, &(end_to_end_length/contour_length))/contour_length.powi(3)
}
pub fn nondimensional_equilibrium_distribution(number_of_links: &u8, normalization_nondimensional_equilibrium_distribution: &f64, nondimensional_end_to_end_length_per_link: &f64) -> f64
{
let nondimensional_force = nondimensional_force(nondimensional_end_to_end_length_per_link);
(nondimensional_force.sinh()/nondimensional_force*(-nondimensional_force**nondimensional_end_to_end_length_per_link).exp()).powi(*number_of_links as i32)/normalization_nondimensional_equilibrium_distribution
}
pub fn equilibrium_radial_distribution(number_of_links: &u8, link_length: &f64, normalization_nondimensional_equilibrium_distribution: &f64, end_to_end_length: &f64) -> f64
{
let contour_length = (*number_of_links as f64)*link_length;
nondimensional_equilibrium_radial_distribution(number_of_links, normalization_nondimensional_equilibrium_distribution, &(end_to_end_length/contour_length))/contour_length
}
pub fn nondimensional_equilibrium_radial_distribution(number_of_links: &u8, normalization_nondimensional_equilibrium_distribution: &f64, nondimensional_end_to_end_length_per_link: &f64) -> f64
{
4.0*PI*nondimensional_end_to_end_length_per_link.powi(2)*nondimensional_equilibrium_distribution(number_of_links, normalization_nondimensional_equilibrium_distribution, nondimensional_end_to_end_length_per_link)
}
pub fn gibbs_free_energy(number_of_links: &u8, link_length: &f64, hinge_mass: &f64, end_to_end_length: &f64, temperature: &f64) -> f64
{
nondimensional_gibbs_free_energy(number_of_links, link_length, hinge_mass, &(end_to_end_length/((*number_of_links as f64)*link_length)), temperature)*BOLTZMANN_CONSTANT*temperature
}
pub fn gibbs_free_energy_per_link(number_of_links: &u8, link_length: &f64, hinge_mass: &f64, end_to_end_length: &f64, temperature: &f64) -> f64
{
nondimensional_gibbs_free_energy_per_link(number_of_links, link_length, hinge_mass, &(end_to_end_length/((*number_of_links as f64)*link_length)), temperature)*BOLTZMANN_CONSTANT*temperature
}
pub fn relative_gibbs_free_energy(number_of_links: &u8, link_length: &f64, end_to_end_length: &f64, temperature: &f64) -> f64
{
nondimensional_relative_gibbs_free_energy(number_of_links, &(end_to_end_length/((*number_of_links as f64)*link_length)))*BOLTZMANN_CONSTANT*temperature
}
pub fn relative_gibbs_free_energy_per_link(number_of_links: &u8, link_length: &f64, end_to_end_length: &f64, temperature: &f64) -> f64
{
nondimensional_relative_gibbs_free_energy_per_link(number_of_links, &(end_to_end_length/((*number_of_links as f64)*link_length)))*BOLTZMANN_CONSTANT*temperature
}
pub fn nondimensional_gibbs_free_energy(number_of_links: &u8, link_length: &f64, hinge_mass: &f64, nondimensional_end_to_end_length_per_link: &f64, temperature: &f64) -> f64
{
let sums = treloar_sums(number_of_links, nondimensional_end_to_end_length_per_link, &[0, 1]);
let number_of_links_f64 = *number_of_links as f64;
-(nondimensional_end_to_end_length_per_link*number_of_links_f64)*(1.0/nondimensional_end_to_end_length_per_link + (0.5*number_of_links_f64 - 1.0)*sums[1]/sums[0])/number_of_links_f64 - (treloar_sum_0_with_prefactor(number_of_links, nondimensional_end_to_end_length_per_link)/(number_of_links_f64*link_length).powi(3)).ln() - (number_of_links_f64 - 1.0)*(8.0*PI.powi(2)*hinge_mass*link_length.powi(2)*BOLTZMANN_CONSTANT*temperature/PLANCK_CONSTANT.powi(2)).ln()
}
pub fn nondimensional_gibbs_free_energy_per_link(number_of_links: &u8, link_length: &f64, hinge_mass: &f64, nondimensional_end_to_end_length_per_link: &f64, temperature: &f64) -> f64
{
nondimensional_gibbs_free_energy(number_of_links, link_length, hinge_mass, nondimensional_end_to_end_length_per_link, temperature)/(*number_of_links as f64)
}
pub fn nondimensional_relative_gibbs_free_energy(number_of_links: &u8, nondimensional_end_to_end_length_per_link: &f64) -> f64
{
nondimensional_gibbs_free_energy(number_of_links, &1.0, &1.0, nondimensional_end_to_end_length_per_link, &300.0) - nondimensional_gibbs_free_energy(number_of_links, &1.0, &1.0, &ZERO, &300.0)
}
pub fn nondimensional_relative_gibbs_free_energy_per_link(number_of_links: &u8, nondimensional_end_to_end_length_per_link: &f64) -> f64
{
nondimensional_gibbs_free_energy_per_link(number_of_links, &1.0, &1.0, nondimensional_end_to_end_length_per_link, &300.0) - nondimensional_gibbs_free_energy_per_link(number_of_links, &1.0, &1.0, &ZERO, &300.0)
}
impl FJC
{
pub fn init(number_of_links: u8, link_length: f64, hinge_mass: f64) -> Self
{
let normalization = integrate_1d(&|nondimensional_end_to_end_length_per_link: &f64| nondimensional_equilibrium_radial_distribution(&number_of_links, &1.0, nondimensional_end_to_end_length_per_link), &ZERO, &ONE, &POINTS);
FJC
{
hinge_mass,
link_length,
number_of_links,
normalization_nondimensional_equilibrium_distribution: normalization
}
}
pub fn force(&self, end_to_end_length: &f64, temperature: &f64) -> f64
{
force(&self.number_of_links, &self.link_length, end_to_end_length, temperature)
}
pub fn nondimensional_force(&self, nondimensional_end_to_end_length_per_link: &f64) -> f64
{
nondimensional_force(nondimensional_end_to_end_length_per_link)
}
pub fn helmholtz_free_energy(&self, end_to_end_length: &f64, temperature: &f64) -> f64
{
helmholtz_free_energy(&self.number_of_links, &self.link_length, &self.hinge_mass, end_to_end_length, temperature)
}
pub fn helmholtz_free_energy_per_link(&self, end_to_end_length: &f64, temperature: &f64) -> f64
{
helmholtz_free_energy_per_link(&self.number_of_links, &self.link_length, &self.hinge_mass, end_to_end_length, temperature)
}
pub fn relative_helmholtz_free_energy(&self, end_to_end_length: &f64, temperature: &f64) -> f64
{
relative_helmholtz_free_energy(&self.number_of_links, &self.link_length, end_to_end_length, temperature)
}
pub fn relative_helmholtz_free_energy_per_link(&self, end_to_end_length: &f64, temperature: &f64) -> f64
{
relative_helmholtz_free_energy_per_link(&self.number_of_links, &self.link_length, end_to_end_length, temperature)
}
pub fn nondimensional_helmholtz_free_energy(&self, nondimensional_end_to_end_length_per_link: &f64, temperature: &f64) -> f64
{
nondimensional_helmholtz_free_energy(&self.number_of_links, &self.link_length, &self.hinge_mass, nondimensional_end_to_end_length_per_link, temperature)
}
pub fn nondimensional_helmholtz_free_energy_per_link(&self, nondimensional_end_to_end_length_per_link: &f64, temperature: &f64) -> f64
{
nondimensional_helmholtz_free_energy_per_link(&self.number_of_links, &self.link_length, &self.hinge_mass, nondimensional_end_to_end_length_per_link, temperature)
}
pub fn nondimensional_relative_helmholtz_free_energy(&self, nondimensional_end_to_end_length_per_link: &f64) -> f64
{
nondimensional_relative_helmholtz_free_energy(&self.number_of_links, nondimensional_end_to_end_length_per_link)
}
pub fn nondimensional_relative_helmholtz_free_energy_per_link(&self, nondimensional_end_to_end_length_per_link: &f64) -> f64
{
nondimensional_relative_helmholtz_free_energy_per_link(nondimensional_end_to_end_length_per_link)
}
pub fn equilibrium_distribution(&self, end_to_end_length: &f64) -> f64
{
equilibrium_distribution(&self.number_of_links, &self.link_length, &self.normalization_nondimensional_equilibrium_distribution, end_to_end_length)
}
pub fn nondimensional_equilibrium_distribution(&self, nondimensional_end_to_end_length_per_link: &f64) -> f64
{
nondimensional_equilibrium_distribution(&self.number_of_links, &self.normalization_nondimensional_equilibrium_distribution, nondimensional_end_to_end_length_per_link)
}
pub fn equilibrium_radial_distribution(&self, end_to_end_length: &f64) -> f64
{
equilibrium_radial_distribution(&self.number_of_links, &self.link_length, &self.normalization_nondimensional_equilibrium_distribution, end_to_end_length)
}
pub fn nondimensional_equilibrium_radial_distribution(&self, nondimensional_end_to_end_length_per_link: &f64) -> f64
{
nondimensional_equilibrium_radial_distribution(&self.number_of_links, &self.normalization_nondimensional_equilibrium_distribution, nondimensional_end_to_end_length_per_link)
}
pub fn gibbs_free_energy(&self, end_to_end_length: &f64, temperature: &f64) -> f64
{
gibbs_free_energy(&self.number_of_links, &self.link_length, &self.hinge_mass, end_to_end_length, temperature)
}
pub fn gibbs_free_energy_per_link(&self, end_to_end_length: &f64, temperature: &f64) -> f64
{
gibbs_free_energy_per_link(&self.number_of_links, &self.link_length, &self.hinge_mass, end_to_end_length, temperature)
}
pub fn relative_gibbs_free_energy(&self, end_to_end_length: &f64, temperature: &f64) -> f64
{
relative_gibbs_free_energy(&self.number_of_links, &self.link_length, end_to_end_length, temperature)
}
pub fn relative_gibbs_free_energy_per_link(&self, end_to_end_length: &f64, temperature: &f64) -> f64
{
relative_gibbs_free_energy_per_link(&self.number_of_links, &self.link_length, end_to_end_length, temperature)
}
pub fn nondimensional_gibbs_free_energy(&self, nondimensional_end_to_end_length_per_link: &f64, temperature: &f64) -> f64
{
nondimensional_gibbs_free_energy(&self.number_of_links, &self.link_length, &self.hinge_mass, nondimensional_end_to_end_length_per_link, temperature)
}
pub fn nondimensional_gibbs_free_energy_per_link(&self, nondimensional_end_to_end_length_per_link: &f64, temperature: &f64) -> f64
{
nondimensional_gibbs_free_energy_per_link(&self.number_of_links, &self.link_length, &self.hinge_mass, nondimensional_end_to_end_length_per_link, temperature)
}
pub fn nondimensional_relative_gibbs_free_energy(&self, nondimensional_end_to_end_length_per_link: &f64) -> f64
{
nondimensional_relative_gibbs_free_energy(&self.number_of_links, nondimensional_end_to_end_length_per_link)
}
pub fn nondimensional_relative_gibbs_free_energy_per_link(&self, nondimensional_end_to_end_length_per_link: &f64) -> f64
{
nondimensional_relative_gibbs_free_energy_per_link(&self.number_of_links, nondimensional_end_to_end_length_per_link)
}
}