Struct GenericParameters 

pub struct GenericParameters<P, B, A, Bo, C, Data> {
    pub pure: Vec<PureParameters<P, C>>,
    pub binary: Vec<BinaryParameters<B, ()>>,
    pub bonds: Vec<BinaryParameters<Bo, C>>,
    pub association: AssociationParameters<A>,
    pub molar_weight: MolarWeight<DVector<f64>>,
    /* private fields */
}

Fields

pure: Vec<PureParameters<P, C>>

binary: Vec<BinaryParameters<B, ()>>

bonds: Vec<BinaryParameters<Bo, C>>

association: AssociationParameters<A>

molar_weight: MolarWeight<DVector<f64>>

Implementations

impl GenericParameters<PengRobinsonRecord, f64, (), (), (), (Vec<Record<Identifier, PengRobinsonRecord, ()>>, Vec<BinaryRecord<usize, f64, ()>>)>

pub fn new_simple( tc: &[f64], pc: &[f64], acentric_factor: &[f64], molarweight: &[f64], ) -> FeosResult<Self>

Build a simple parameter set without binary interaction parameters.

impl<P, B, A, Bo, C, Data> GenericParameters<P, B, A, Bo, C, Data>

pub fn collate<F, T: Scalar + Copy, const N: usize>( &self, f: F, ) -> [DVector<T>; N]

where F: Fn(&P) -> [T; N],

pub fn collate_binary<F, T: Scalar + Default + Copy, const N: usize>( &self, f: F, ) -> [DMatrix<T>; N]

where F: Fn(&B) -> [T; N],

pub fn collate_ab<F, T: Scalar + Copy, const N: usize>( &self, f: F, ) -> [DMatrix<Option<T>>; N]

where F: Fn(&A) -> [T; N],

pub fn collate_cc<F, T: Scalar + Copy, const N: usize>( &self, f: F, ) -> [DMatrix<Option<T>>; N]

where F: Fn(&A) -> [T; N],

impl<P: Clone, B: Clone, A: CombiningRule<P> + Clone> GenericParameters<P, B, A, (), (), (Vec<Record<Identifier, P, A>>, Vec<BinaryRecord<usize, B, A>>)>

pub fn new( pure_records: Vec<PureRecord<P, A>>, binary_records: Vec<BinaryRecord<usize, B, A>>, ) -> FeosResult<Self>

pub fn new_pure(pure_record: PureRecord<P, A>) -> FeosResult<Self>

Creates parameters for a pure component from a pure record.

pub fn new_binary( pure_records: [PureRecord<P, A>; 2], binary_record: Option<B>, binary_association_records: Vec<BinaryAssociationRecord<A>>, ) -> FeosResult<Self>

Creates parameters for a binary system from pure records and an optional binary interaction parameter.

pub fn from_records( pure_records: Vec<PureRecord<P, A>>, binary_records: Vec<BinaryRecord<Identifier, B, A>>, identifier_option: IdentifierOption, ) -> FeosResult<Self>

Creates parameters from records for pure substances and possibly binary parameters.

pub fn from_model_records(model_records: Vec<P>) -> FeosResult<Self>

Creates parameters from model records with default values for the molar weight, identifiers, association sites, and binary interaction parameters.

impl<P: Clone, B: Clone, A: Clone> GenericParameters<P, B, A, (), (), (Vec<Record<Identifier, P, A>>, Vec<BinaryRecord<usize, B, A>>)>

pub fn binary_matrix_from_records( pure_records: &[PureRecord<P, A>], binary_records: &[BinaryRecord<Identifier, B, A>], identifier_option: IdentifierOption, ) -> FeosResult<Vec<BinaryRecord<usize, B, A>>>

Helper function to build matrix from list of records in correct order.

impl<P: Clone, B: Clone, A: CombiningRule<P> + Clone> GenericParameters<P, B, A, (), (), (Vec<Record<Identifier, P, A>>, Vec<BinaryRecord<usize, B, A>>)>

pub fn from_json<F, S>( substances: Vec<S>, file_pure: F, file_binary: Option<F>, identifier_option: IdentifierOption, ) -> FeosResult<Self>

where F: AsRef<Path>, S: Deref<Target = str>, P: DeserializeOwned, B: DeserializeOwned, A: DeserializeOwned,

Creates parameters from substance information stored in json files.

pub fn from_multiple_json<F, S>( input: &[(Vec<S>, F)], file_binary: Option<F>, identifier_option: IdentifierOption, ) -> FeosResult<Self>

where F: AsRef<Path>, S: Deref<Target = str>, P: DeserializeOwned, B: DeserializeOwned, A: DeserializeOwned,

Creates parameters from substance information stored in multiple json files.

pub fn from_segments( chemical_records: Vec<ChemicalRecord>, segment_records: &[SegmentRecord<P, A>], binary_segment_records: Option<&[BinarySegmentRecord<B, A>]>, ) -> FeosResult<Self>

where P: FromSegments, B: FromSegmentsBinary + Default,

Creates parameters from the molecular structure and segment information.

The FromSegments trait needs to be implemented for the model record and the binary interaction parameters.

pub fn from_json_segments<F>( substances: &[&str], file_pure: F, file_segments: F, file_binary: Option<F>, identifier_option: IdentifierOption, ) -> FeosResult<Self>

where F: AsRef<Path>, P: FromSegments + DeserializeOwned, B: FromSegmentsBinary + DeserializeOwned + Default, A: DeserializeOwned,

Creates parameters from segment information stored in json files.

The FromSegments trait needs to be implemented for both the model record and the ideal gas record.

pub fn identifiers(&self) -> Vec<&Identifier>

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

Return a parameter set containing the subset of components specified in component_list.

Panics

Panics if index in component_list is out of bounds

pub fn pure_parameters(&self) -> IndexMap<String, DVector<f64>>

where P: Serialize,

Return scalar pure parameters as map.

This function is not particularly efficient and mostly relevant in situations in which the type information is thrown away on purpose (i.e., FFI)

pub fn binary_parameters(&self) -> IndexMap<String, DMatrix<f64>>

where B: Serialize,

Return scalar binary interaction parameters as map.

This function is not particularly efficient and mostly relevant in situations in which the type information is thrown away on purpose (i.e., FFI)

pub fn association_parameters_ab(&self) -> IndexMap<String, DMatrix<f64>>

where A: Serialize,

Return scalar association parameters (AB) as map.

This function is not particularly efficient and mostly relevant in situations in which the type information is thrown away on purpose (i.e., FFI)

pub fn association_parameters_cc(&self) -> IndexMap<String, DMatrix<f64>>

where A: Serialize,

Return scalar association parameters (CC) as map.

This function is not particularly efficient and mostly relevant in situations in which the type information is thrown away on purpose (i.e., FFI)

impl<P, B, A, Bo> GenericParameters<P, B, A, Bo, f64, (Vec<ChemicalRecord>, Vec<Record<String, P, A>>, Option<Vec<BinaryRecord<String, B, A>>>, Vec<BinaryRecord<String, Bo, ()>>)>

pub fn segment_counts(&self) -> DVector<f64>

impl<P: Clone, B: Clone, A: CombiningRule<P> + Clone, Bo: Clone, C: GroupCount + Default> GenericParameters<P, B, A, Bo, C, (Vec<ChemicalRecord>, Vec<Record<String, P, A>>, Option<Vec<BinaryRecord<String, B, A>>>, Vec<BinaryRecord<String, Bo, ()>>)>

pub fn from_segments_hetero( chemical_records: Vec<ChemicalRecord>, segment_records: &[SegmentRecord<P, A>], binary_segment_records: Option<&[BinarySegmentRecord<B, A>]>, ) -> FeosResult<Self>

where Bo: Default,

pub fn from_segments_with_bonds( chemical_records: Vec<ChemicalRecord>, segment_records: &[SegmentRecord<P, A>], binary_segment_records: Option<&[BinarySegmentRecord<B, A>]>, bond_records: &[BinarySegmentRecord<Bo, ()>], ) -> FeosResult<Self>

pub fn from_json_segments_hetero<F>( substances: &[&str], file_pure: F, file_segments: F, file_binary: Option<F>, identifier_option: IdentifierOption, ) -> FeosResult<Self>

where F: AsRef<Path>, P: DeserializeOwned, B: DeserializeOwned + Default, A: DeserializeOwned, Bo: Default,

Creates parameters from segment information stored in json files.

The FromSegments trait needs to be implemented for both the model record and the ideal gas record.

pub fn from_json_segments_with_bonds<F>( substances: &[&str], file_pure: F, file_segments: F, file_binary: Option<F>, file_bonds: F, identifier_option: IdentifierOption, ) -> FeosResult<Self>

where F: AsRef<Path>, P: DeserializeOwned, B: DeserializeOwned + Default, A: DeserializeOwned, Bo: DeserializeOwned,

Creates parameters from segment information stored in json files.

The FromSegments trait needs to be implemented for both the model record and the ideal gas record.

pub fn component_index(&self) -> Vec<usize>

pub fn identifiers(&self) -> Vec<&Identifier>

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

Return a parameter set containing the subset of components specified in component_list.

Panics

Panics if index in component_list is out of bounds