Struct ChemicalRecord

pub struct ChemicalRecord {
    pub identifier: Identifier,
    pub segments: Vec<String>,
    pub bonds: Vec<[usize; 2]>,
}

Chemical information of a substance.

Fields

identifier: Identifier

segments: Vec<String>

bonds: Vec<[usize; 2]>

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 segment_count<T: NumAssign>(&self) -> HashMap<String, T>

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 value.

pub fn bond_count<T: NumAssign>(&self) -> HashMap<[String; 2], T>

Count the number of occurences of bonds between each pair of segment identifiers in the chemical record.

The map contains the segment identifiers as key and the count as value.

Trait Implementations

impl Clone for ChemicalRecord

fn clone(&self) -> ChemicalRecord

Returns a duplicate 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 SegmentCount for ChemicalRecord

type Count = usize

fn identifier(&self) -> Cow<'_, Identifier>

fn segment_count(&self) -> Cow<'_, HashMap<String, usize>>

Count the number of occurences of each individual segment identifier in the molecule.

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

Count the number of occurences of each individual segment in the molecule.

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.