#[cfg(feature = "extern")]
pub mod ex;
#[cfg(feature = "python")]
pub mod py;
mod test;
pub mod legendre;
use std::f64::consts::PI;
use crate::physics::
{
PLANCK_CONSTANT,
BOLTZMANN_CONSTANT,
single_chain::ZERO
};
pub struct EFJC
{
pub hinge_mass: f64,
pub link_length: f64,
pub number_of_links: u8,
pub link_stiffness: f64,
pub legendre: self::legendre::EFJC
}
pub fn end_to_end_length(number_of_links: &u8, link_length: &f64, link_stiffness: &f64, force: &f64, temperature: &f64) -> f64
{
(*number_of_links as f64)*(link_length/(force*link_length/BOLTZMANN_CONSTANT/temperature).tanh() - BOLTZMANN_CONSTANT*temperature/force + force/link_stiffness)
}
pub fn end_to_end_length_per_link(link_length: &f64, link_stiffness: &f64, force: &f64, temperature: &f64) -> f64
{
link_length/(force*link_length/BOLTZMANN_CONSTANT/temperature).tanh() - BOLTZMANN_CONSTANT*temperature/force + force/link_stiffness
}
pub fn nondimensional_end_to_end_length(number_of_links: &u8, nondimensional_link_stiffness: &f64, nondimensional_force: &f64) -> f64
{
(*number_of_links as f64)*(1.0/nondimensional_force.tanh() - 1.0/nondimensional_force + nondimensional_force/nondimensional_link_stiffness)
}
pub fn nondimensional_end_to_end_length_per_link(nondimensional_link_stiffness: &f64, nondimensional_force: &f64) -> f64
{
1.0/nondimensional_force.tanh() - 1.0/nondimensional_force + nondimensional_force/nondimensional_link_stiffness
}
pub fn gibbs_free_energy(number_of_links: &u8, link_length: &f64, hinge_mass: &f64, link_stiffness: &f64, force: &f64, temperature: &f64) -> f64
{
let nondimensional_force = force*link_length/BOLTZMANN_CONSTANT/temperature;
(*number_of_links as f64)*BOLTZMANN_CONSTANT*temperature*(-(nondimensional_force.sinh()/nondimensional_force).ln() - 0.5*nondimensional_force.powi(2)/(link_stiffness*link_length.powi(2)/BOLTZMANN_CONSTANT/temperature) - 0.5*(2.0*PI*BOLTZMANN_CONSTANT*temperature/link_stiffness).ln() - (8.0*PI.powi(2)*hinge_mass*link_length.powi(2)*BOLTZMANN_CONSTANT*temperature/PLANCK_CONSTANT.powi(2)).ln())
}
pub fn gibbs_free_energy_per_link(link_length: &f64, hinge_mass: &f64, link_stiffness: &f64, force: &f64, temperature: &f64) -> f64
{
let nondimensional_force = force*link_length/BOLTZMANN_CONSTANT/temperature;
BOLTZMANN_CONSTANT*temperature*(-(nondimensional_force.sinh()/nondimensional_force).ln() - 0.5*nondimensional_force.powi(2)/(link_stiffness*link_length.powi(2)/BOLTZMANN_CONSTANT/temperature) - 0.5*(2.0*PI*BOLTZMANN_CONSTANT*temperature/link_stiffness).ln() - (8.0*PI.powi(2)*hinge_mass*link_length.powi(2)*BOLTZMANN_CONSTANT*temperature/PLANCK_CONSTANT.powi(2)).ln())
}
pub fn relative_gibbs_free_energy(number_of_links: &u8, link_length: &f64, link_stiffness: &f64, force: &f64, temperature: &f64) -> f64
{
gibbs_free_energy(number_of_links, link_length, &1.0, link_stiffness, force, temperature) - gibbs_free_energy(number_of_links, link_length, &1.0, link_stiffness, &(ZERO*BOLTZMANN_CONSTANT*temperature/link_length), temperature)
}
pub fn relative_gibbs_free_energy_per_link(link_length: &f64, link_stiffness: &f64, force: &f64, temperature: &f64) -> f64
{
gibbs_free_energy_per_link(link_length, &1.0, link_stiffness, force, temperature) - gibbs_free_energy_per_link(link_length, &1.0, link_stiffness, &(ZERO*BOLTZMANN_CONSTANT*temperature/link_length), temperature)
}
pub fn nondimensional_gibbs_free_energy(number_of_links: &u8, link_length: &f64, hinge_mass: &f64, nondimensional_link_stiffness: &f64, nondimensional_force: &f64, temperature: &f64) -> f64
{
(*number_of_links as f64)*(-(nondimensional_force.sinh()/nondimensional_force).ln() - 0.5*nondimensional_force.powi(2)/nondimensional_link_stiffness - 0.5*(2.0*PI*link_length.powi(2)/nondimensional_link_stiffness).ln() - (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(link_length: &f64, hinge_mass: &f64, nondimensional_link_stiffness: &f64, nondimensional_force: &f64, temperature: &f64) -> f64
{
-(nondimensional_force.sinh()/nondimensional_force).ln() - 0.5*nondimensional_force.powi(2)/nondimensional_link_stiffness - 0.5*(2.0*PI*link_length.powi(2)/nondimensional_link_stiffness).ln() - (8.0*PI.powi(2)*hinge_mass*link_length.powi(2)*BOLTZMANN_CONSTANT*temperature/PLANCK_CONSTANT.powi(2)).ln()
}
pub fn nondimensional_relative_gibbs_free_energy(number_of_links: &u8, nondimensional_link_stiffness: &f64, nondimensional_force: &f64) -> f64
{
nondimensional_gibbs_free_energy(number_of_links, &1.0, &1.0, nondimensional_link_stiffness, nondimensional_force, &300.0) - nondimensional_gibbs_free_energy(number_of_links, &1.0, &1.0, nondimensional_link_stiffness, &ZERO, &300.0)
}
pub fn nondimensional_relative_gibbs_free_energy_per_link(nondimensional_link_stiffness: &f64, nondimensional_force: &f64) -> f64
{
nondimensional_gibbs_free_energy_per_link(&1.0, &1.0, nondimensional_link_stiffness, nondimensional_force, &300.0) - nondimensional_gibbs_free_energy_per_link(&1.0, &1.0, nondimensional_link_stiffness, &ZERO, &300.0)
}
impl EFJC
{
pub fn init(number_of_links: u8, link_length: f64, hinge_mass: f64, link_stiffness: f64) -> Self
{
EFJC
{
hinge_mass,
link_length,
number_of_links,
link_stiffness,
legendre: self::legendre::EFJC::init(number_of_links, link_length, hinge_mass, link_stiffness)
}
}
pub fn end_to_end_length(&self, force: &f64, temperature: &f64) -> f64
{
end_to_end_length(&self.number_of_links, &self.link_length, &self.link_stiffness, force, temperature)
}
pub fn end_to_end_length_per_link(&self, force: &f64, temperature: &f64) -> f64
{
end_to_end_length_per_link(&self.link_length, &self.link_stiffness, force, temperature)
}
pub fn nondimensional_end_to_end_length(&self, nondimensional_force: &f64, temperature: &f64) -> f64
{
nondimensional_end_to_end_length(&self.number_of_links, &(self.link_stiffness*self.link_length.powi(2)/BOLTZMANN_CONSTANT/temperature), nondimensional_force)
}
pub fn nondimensional_end_to_end_length_per_link(&self, nondimensional_force: &f64, temperature: &f64) -> f64
{
nondimensional_end_to_end_length_per_link(&(self.link_stiffness*self.link_length.powi(2)/BOLTZMANN_CONSTANT/temperature), nondimensional_force)
}
pub fn gibbs_free_energy(&self, force: &f64, temperature: &f64) -> f64
{
gibbs_free_energy(&self.number_of_links, &self.link_length, &self.hinge_mass, &self.link_stiffness, force, temperature)
}
pub fn gibbs_free_energy_per_link(&self, force: &f64, temperature: &f64) -> f64
{
gibbs_free_energy_per_link(&self.link_length, &self.hinge_mass, &self.link_stiffness, force, temperature)
}
pub fn relative_gibbs_free_energy(&self, force: &f64, temperature: &f64) -> f64
{
relative_gibbs_free_energy(&self.number_of_links, &self.link_length, &self.link_stiffness, force, temperature)
}
pub fn relative_gibbs_free_energy_per_link(&self, force: &f64, temperature: &f64) -> f64
{
relative_gibbs_free_energy_per_link(&self.link_length, &self.link_stiffness, force, temperature)
}
pub fn nondimensional_gibbs_free_energy(&self, nondimensional_force: &f64, temperature: &f64) -> f64
{
nondimensional_gibbs_free_energy(&self.number_of_links, &self.link_length, &self.hinge_mass, &(self.link_stiffness*self.link_length.powi(2)/BOLTZMANN_CONSTANT/temperature), nondimensional_force, temperature)
}
pub fn nondimensional_gibbs_free_energy_per_link(&self, nondimensional_force: &f64, temperature: &f64) -> f64
{
nondimensional_gibbs_free_energy_per_link(&self.link_length, &self.hinge_mass, &(self.link_stiffness*self.link_length.powi(2)/BOLTZMANN_CONSTANT/temperature), nondimensional_force, temperature)
}
pub fn nondimensional_relative_gibbs_free_energy(&self, nondimensional_force: &f64, temperature: &f64) -> f64
{
nondimensional_relative_gibbs_free_energy(&self.number_of_links, &(self.link_stiffness*self.link_length.powi(2)/BOLTZMANN_CONSTANT/temperature), nondimensional_force)
}
pub fn nondimensional_relative_gibbs_free_energy_per_link(&self, nondimensional_force: &f64, temperature: &f64) -> f64
{
nondimensional_relative_gibbs_free_energy_per_link(&(self.link_stiffness*self.link_length.powi(2)/BOLTZMANN_CONSTANT/temperature), nondimensional_force)
}
}