Trait Residual 

pub trait Residual<N: Dim = Dyn, D: DualNum<f64> + Copy = f64>: Clone
where
    DefaultAllocator: Allocator<N>,
{
    type Real: Residual<N>;
    type Lifted<D2: DualNum<f64, Inner = D> + Copy>: Residual<N, D2>;

    // Required methods
    fn components(&self) -> usize;
    fn re(&self) -> Self::Real;
    fn lift<D2: DualNum<f64, Inner = D> + Copy>(&self) -> Self::Lifted<D2>;
    fn compute_max_density(&self, molefracs: &OVector<D, N>) -> D;
    fn reduced_helmholtz_energy_density_contributions(
        &self,
        state: &StateHD<D, N>,
    ) -> Vec<(&'static str, D)>;

    // Provided methods
    fn pure_molefracs() -> OVector<D, N> { ... }
    fn reduced_residual_helmholtz_energy_density(
        &self,
        state: &StateHD<D, N>,
    ) -> D { ... }
    fn molar_helmholtz_energy_contributions(
        &self,
        temperature: D,
        molar_volume: D,
        molefracs: &OVector<D, N>,
    ) -> Vec<(&'static str, D)> { ... }
    fn residual_molar_helmholtz_energy(
        &self,
        temperature: D,
        molar_volume: D,
        molefracs: &OVector<D, N>,
    ) -> D { ... }
    fn residual_helmholtz_energy(
        &self,
        temperature: D,
        volume: D,
        moles: &OVector<D, N>,
    ) -> D { ... }
    fn residual_helmholtz_energy_unit(
        &self,
        temperature: Temperature<D>,
        volume: Volume<D>,
        moles: &Moles<OVector<D, N>>,
    ) -> Energy<D> { ... }
    fn validate_molefracs(
        &self,
        molefracs: &Option<OVector<D, N>>,
    ) -> FeosResult<OVector<D, N>> { ... }
    fn max_density(
        &self,
        molefracs: &Option<OVector<D, N>>,
    ) -> FeosResult<Density<D>> { ... }
    fn second_virial_coefficient(
        &self,
        temperature: Temperature<D>,
        molefracs: &Option<OVector<D, N>>,
    ) -> MolarVolume<D> { ... }
    fn third_virial_coefficient(
        &self,
        temperature: Temperature<D>,
        molefracs: &Option<OVector<D, N>>,
    ) -> Quot<MolarVolume<D>, Density<D>> { ... }
    fn second_virial_coefficient_temperature_derivative(
        &self,
        temperature: Temperature<D>,
        molefracs: &Option<OVector<D, N>>,
    ) -> Quot<MolarVolume<D>, Temperature<D>> { ... }
    fn third_virial_coefficient_temperature_derivative(
        &self,
        temperature: Temperature<D>,
        molefracs: &Option<OVector<D, N>>,
    ) -> Quot<Quot<MolarVolume<D>, Density<D>>, Temperature<D>> { ... }
    fn p_dpdrho(
        &self,
        temperature: D,
        density: D,
        molefracs: &OVector<D, N>,
    ) -> (D, D, D) { ... }
    fn p_dpdrho_d2pdrho2(
        &self,
        temperature: D,
        density: D,
        molefracs: &OVector<D, N>,
    ) -> (D, D, D) { ... }
    fn dmu_drho(
        &self,
        temperature: D,
        partial_density: &OVector<D, N>,
    ) -> (D, OVector<D, N>, OVector<D, N>, OMatrix<D, N, N>)
       where N: Gradients,
             DefaultAllocator: Allocator<N, N> { ... }
    fn dmu_dv(
        &self,
        temperature: D,
        molar_volume: D,
        molefracs: &OVector<D, N>,
    ) -> (D, OVector<D, N>, D, OVector<D, N>)
       where N: Gradients { ... }
    fn dmu_dt(
        &self,
        temperature: D,
        partial_density: &OVector<D, N>,
    ) -> (D, OVector<D, N>)
       where N: Gradients { ... }
}

A residual Helmholtz energy model.

Required Associated Types

type Real: Residual<N>

The residual model with only the real parts of the model parameters.

type Lifted<D2: DualNum<f64, Inner = D> + Copy>: Residual<N, D2>

The residual model with the model parameters lifted to a higher dual number.

Required Methods

fn components(&self) -> usize

Return the number of components in the system.

fn re(&self) -> Self::Real

Return the real part of the residual model.

fn lift<D2: DualNum<f64, Inner = D> + Copy>(&self) -> Self::Lifted<D2>

Return the lifted residual model.

fn compute_max_density(&self, molefracs: &OVector<D, N>) -> D

Return the maximum density in Angstrom^-3.

This value is used as an estimate for a liquid phase for phase equilibria and other iterations. It is not explicitly meant to be a mathematical limit for the density (if those exist in the equation of state anyways).

fn reduced_helmholtz_energy_density_contributions( &self, state: &StateHD<D, N>, ) -> Vec<(&'static str, D)>

Evaluate the reduced Helmholtz energy density of each individual contribution and return them together with a string representation of the contribution.

Provided Methods

fn pure_molefracs() -> OVector<D, N>

Return a generic composition vector for a pure component.

Panics if N is not Dyn(1) or Const<1>.

fn reduced_residual_helmholtz_energy_density(&self, state: &StateHD<D, N>) -> D

Evaluate the residual reduced Helmholtz energy density $\beta f^\mathrm{res}$.

fn molar_helmholtz_energy_contributions( &self, temperature: D, molar_volume: D, molefracs: &OVector<D, N>, ) -> Vec<(&'static str, D)>

Evaluate the molar Helmholtz energy of each individual contribution and return them together with a string representation of the contribution.

fn residual_molar_helmholtz_energy( &self, temperature: D, molar_volume: D, molefracs: &OVector<D, N>, ) -> D

Evaluate the residual molar Helmholtz energy $a^\mathrm{res}$.

fn residual_helmholtz_energy( &self, temperature: D, volume: D, moles: &OVector<D, N>, ) -> D

Evaluate the residual Helmholtz energy $A^\mathrm{res}$.

fn residual_helmholtz_energy_unit( &self, temperature: Temperature<D>, volume: Volume<D>, moles: &Moles<OVector<D, N>>, ) -> Energy<D>

Evaluate the residual Helmholtz energy $A^\mathrm{res}$.

fn validate_molefracs( &self, molefracs: &Option<OVector<D, N>>, ) -> FeosResult<OVector<D, N>>

Check if the provided optional molar concentration is consistent with the equation of state.

In general, the number of elements in molefracs needs to match the number of components of the equation of state. For a pure component, however, no molefracs need to be provided.

fn max_density( &self, molefracs: &Option<OVector<D, N>>, ) -> FeosResult<Density<D>>

Calculate the maximum density.

This value is used as an estimate for a liquid phase for phase equilibria and other iterations. It is not explicitly meant to be a mathematical limit for the density (if those exist in the equation of state anyways).

fn second_virial_coefficient( &self, temperature: Temperature<D>, molefracs: &Option<OVector<D, N>>, ) -> MolarVolume<D>

Calculate the second virial coefficient $B(T)$

fn third_virial_coefficient( &self, temperature: Temperature<D>, molefracs: &Option<OVector<D, N>>, ) -> Quot<MolarVolume<D>, Density<D>>

Calculate the third virial coefficient $C(T)$

fn second_virial_coefficient_temperature_derivative( &self, temperature: Temperature<D>, molefracs: &Option<OVector<D, N>>, ) -> Quot<MolarVolume<D>, Temperature<D>>

Calculate the temperature derivative of the second virial coefficient $B’(T)$

fn third_virial_coefficient_temperature_derivative( &self, temperature: Temperature<D>, molefracs: &Option<OVector<D, N>>, ) -> Quot<Quot<MolarVolume<D>, Density<D>>, Temperature<D>>

Calculate the temperature derivative of the third virial coefficient $C’(T)$

fn p_dpdrho( &self, temperature: D, density: D, molefracs: &OVector<D, N>, ) -> (D, D, D)

calculates a_res, p, dp_drho

fn p_dpdrho_d2pdrho2( &self, temperature: D, density: D, molefracs: &OVector<D, N>, ) -> (D, D, D)

calculates p, dp_drho, d2p_drho2

fn dmu_drho( &self, temperature: D, partial_density: &OVector<D, N>, ) -> (D, OVector<D, N>, OVector<D, N>, OMatrix<D, N, N>)

where N: Gradients, DefaultAllocator: Allocator<N, N>,

calculates p, mu_res, dp_drho, dmu_drho

fn dmu_dv( &self, temperature: D, molar_volume: D, molefracs: &OVector<D, N>, ) -> (D, OVector<D, N>, D, OVector<D, N>)

where N: Gradients,

calculates p, mu_res, dp_dv, dmu_dv

fn dmu_dt( &self, temperature: D, partial_density: &OVector<D, N>, ) -> (D, OVector<D, N>)

where N: Gradients,

calculates dp_dt, dmu_res_dt

Dyn Compatibility

This trait is not dyn compatible.

In older versions of Rust, dyn compatibility was called "object safety", so this trait is not object safe.

Implementors

impl<C: Deref<Target = T> + Clone, T: ResidualDyn, D: DualNum<f64> + Copy> Residual<Dyn, D> for C

type Real = C

type Lifted<D2: DualNum<f64, Inner = D> + Copy> = C

impl<I: Clone, R: Residual<Const<N>, D>, D: DualNum<f64> + Copy, const N: usize> Residual<Const<N>, D> for EquationOfState<[I; N], R>

type Real = EquationOfState<[I; N], <R as Residual<Const<N>, D>>::Real>

type Lifted<D2: DualNum<f64, Inner = D> + Copy> = EquationOfState<[I; N], <R as Residual<Const<N>, D>>::Lifted<D2>>