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 from_json<P, S>( substances: &[S], file: P, identifier_option: IdentifierOption, ) -> FeosResult<Vec<Self>>

where P: AsRef<Path>, S: Deref<Target = str>,

Create chemical records from a json file.

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 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.