Enum feos_core::parameter::ChemicalRecord

pub enum ChemicalRecord {
    List {
        identifier: Identifier,
        segments: Vec<String>,
        bonds: Vec<[usize; 2]>,
    },
    Count {
        identifier: Identifier,
        segments: HashMap<String, f64>,
        bonds: HashMap<[String; 2], f64>,
    },
}

Chemical information of a substance.

Variants

List

Fields

identifier: Identifier

segments: Vec<String>

bonds: Vec<[usize; 2]>

Count

Fields

identifier: Identifier

segments: HashMap<String, f64>

bonds: HashMap<[String; 2], f64>

Implementations

impl ChemicalRecord

pub fn new(
    identifier: Identifier,
    segments: Vec<String>,
    bonds: Option<Vec<[usize; 2]>>
) -> ChemicalRecord

Create a new ChemicalRecord.

If no bonds are given, the molecule is assumed to be linear.

pub fn new_count(
    identifier: Identifier,
    segments: HashMap<String, f64>,
    bonds: Option<HashMap<[String; 2], f64>>
) -> ChemicalRecord

Create a new ChemicalRecord from a segment count.

pub fn segments(&self) -> Either<&Vec<String>, &HashMap<String, f64>>

pub fn identifier(&self) -> &Identifier

pub fn segment_count<M: Clone, I: Clone>(
    &self,
    segment_records: &[SegmentRecord<M, I>]
) -> Result<HashMap<SegmentRecord<M, I>, f64>, ParameterError>

Count the number of occurences of each individual segment in the chemical record.

The map contains the segment record as key and the count as (float) value.

pub fn segment_id_count(&self) -> Cow<'_, HashMap<String, f64>>

Count the number of occurences of each individual segment identifier in the chemical record.

The map contains the segment identifier as key and the count as (float) value.

pub fn segment_and_bond_count(
    &self
) -> (Cow<'_, HashMap<String, f64>>, Cow<'_, HashMap<[String; 2], f64>>)

Count the number of occurences of each individual segment identifier and each pair of identifiers for every bond in the chemical record.

pub fn segment_and_bond_list(
    &self
) -> Result<(&Vec<String>, &Vec<[usize; 2]>), ParameterError>

Return the full segment and bond information for the molecule if possible.

pub fn segment_map<M: Clone, I: Clone>(
    &self,
    segment_records: &[SegmentRecord<M, I>]
) -> Result<HashMap<String, SegmentRecord<M, I>>, ParameterError>

Build a HashMap from SegmentRecords for the segments.

The map contains the segment identifier (String) as key and the SegmentRecord as value.

Trait Implementations

impl Clone for ChemicalRecord

fn clone(&self) -> ChemicalRecord

Returns a copy of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for ChemicalRecord

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for ChemicalRecord

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error> where
    __D: Deserializer<'de>, 

Deserialize this value from the given Serde deserializer.

impl Display for ChemicalRecord

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Serialize for ChemicalRecord

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error> where
    __S: Serializer, 

Serialize this value into the given Serde serializer.