Struct PetsFunctional 

pub struct PetsFunctional {
    pub parameters: Rc<PetsParameters>,
    /* private fields */
}

Fields

parameters: Rc<PetsParameters>

Implementations

impl PetsFunctional

pub fn new(parameters: Rc<PetsParameters>) -> DFT<Self>

pub fn new_full( parameters: Rc<PetsParameters>, fmt_Version: FMTVersion, ) -> DFT<Self>

pub fn with_options( parameters: Rc<PetsParameters>, fmt_version: FMTVersion, pets_options: PetsOptions, ) -> DFT<Self>

Trait Implementations

impl FluidParameters for PetsFunctional

fn epsilon_k_ff(&self) -> Array1<f64>

fn sigma_ff(&self) -> &Array1<f64>

impl HelmholtzEnergyFunctional for PetsFunctional

fn subset(&self, component_list: &[usize]) -> DFT<Self>

Return a functional for the specified subset of components.

fn molecule_shape(&self) -> MoleculeShape<'_>

Return the shape of the molecules and the necessary specifications.

fn compute_max_density(&self, moles: &Array1<f64>) -> f64

Return the maximum density in Angstrom^-3.

fn contributions(&self) -> &[Box<dyn FunctionalContribution>]

Return a slice of FunctionalContributions.

fn ideal_gas(&self) -> &dyn IdealGasContribution

Return the ideal gas contribution.

fn bond_lengths(&self, _temperature: f64) -> Graph<(), f64, Undirected>

Overwrite this, if the functional consists of heterosegmented chains.

fn weight_functions(&self, temperature: f64) -> Vec<WeightFunctionInfo<f64>>

fn m(&self) -> Cow<'_, ArrayBase<OwnedRepr<f64>, Dim<[usize; 1]>>>

fn component_index( &self, ) -> Cow<'_, ArrayBase<OwnedRepr<usize>, Dim<[usize; 1]>>>

fn ideal_chain_contribution(&self) -> IdealChainContribution

impl MolarWeight<SIUnit> for PetsFunctional

fn molar_weight(&self) -> SIArray1

impl PairPotential for PetsFunctional

fn pair_potential(&self, r: &Array1<f64>) -> Array2<f64>