polymers 0.3.7

Polymers Modeling Library
Documentation 
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#[cfg(feature = "python")]
pub mod py;

mod test;

/// The extensible freely-jointed chain (EFJC) model thermodynamics in the isometric ensemble approximated using an alternative asymptotic approach.
pub mod alternative;

/// The extensible freely-jointed chain (EFJC) model thermodynamics in the isometric ensemble approximated using a reduced asymptotic approach.
pub mod reduced;

/// The extensible freely-jointed chain (EFJC) model thermodynamics in the isometric ensemble approximated using an asymptotic approach and a Legendre transformation.
pub mod legendre;

/// The structure of the thermodynamics of the EFJC model thermodynamics in the isometric ensemble approximated using an asymptotic approach.
pub struct EFJC
{
    /// The mass of each hinge in the chain in units of kg/mol.
    pub hinge_mass: f64,

    /// The length of each link in the chain in units of nm.
    pub link_length: f64,

    /// The number of links in the chain.
    pub number_of_links: u8,

    /// The stiffness of each link in the chain in units of J/(molâ‹…nm^2).
    pub link_stiffness: f64,

    /// The thermodynamic functions of the model in the isometric ensemble approximated using an alternative asymptotic approach.
    pub alternative: self::alternative::EFJC,

    /// The thermodynamic functions of the model in the isometric ensemble approximated using a reduced asymptotic approach.
    pub reduced: self::reduced::EFJC,

    /// The thermodynamic functions of the model in the isometric ensemble approximated using an asymptotic approach and a Legendre transformation.
    pub legendre: self::legendre::EFJC
}

/// The implemented functionality of the thermodynamics of the EFJC model in the isometric ensemble approximated using an asymptotic approach.
impl EFJC
{
    /// Initializes and returns an instance of the thermodynamics of the EFJC model in the isometric ensemble approximated using an asymptotic approach.
    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,
            alternative: self::alternative::EFJC::init(number_of_links, link_length, hinge_mass, link_stiffness),
            reduced: self::reduced::EFJC::init(number_of_links, link_length, hinge_mass, link_stiffness),
            legendre: self::legendre::EFJC::init(number_of_links, link_length, hinge_mass, link_stiffness)
        }
    }
}