Struct chemfiles::Atom
[−]
[src]
pub struct Atom { /* fields omitted */ }
An Atom
is a particle in the current Frame
. It stores the following
atomic properties:
- atom name;
- atom type;
- atom mass;
- atom charge.
The atom name is usually an unique identifier (H1
, C_a
) while the
atom type will be shared between all particles of the same type: H
,
Ow
, CH3
.
Methods
impl Atom
[src]
pub fn new<'a, S>(name: S) -> Result<Atom> where
S: Into<&'a str>,
[src]
S: Into<&'a str>,
Create an atom with the given name
, and set the atom type to name
.
Example
let atom = Atom::new("He").unwrap(); assert_eq!(atom.name(), Ok(String::from("He")));
pub fn mass(&self) -> Result<f64>
[src]
Get the atom mass, in atomic mass units.
Example
let atom = Atom::new("He").unwrap(); assert_eq!(atom.mass(), Ok(4.002602));
pub fn set_mass(&mut self, mass: f64) -> Result<()>
[src]
Set the atom mass to mass
, in atomic mass units.
Example
let mut atom = Atom::new("He").unwrap(); atom.set_mass(34.9).unwrap(); assert_eq!(atom.mass(), Ok(34.9));
pub fn charge(&self) -> Result<f64>
[src]
Get the atom charge, in number of the electron charge e.
Example
let atom = Atom::new("He").unwrap(); assert_eq!(atom.charge(), Ok(0.0));
pub fn set_charge(&mut self, charge: f64) -> Result<()>
[src]
Set the atom charge to charge
, in number of the electron charge e.
Example
let mut atom = Atom::new("He").unwrap(); atom.set_charge(-2.0).unwrap(); assert_eq!(atom.charge(), Ok(-2.0));
pub fn name(&self) -> Result<String>
[src]
Get the atom name.
Example
let atom = Atom::new("He").unwrap(); assert_eq!(atom.name(), Ok(String::from("He")));
pub fn atomic_type(&self) -> Result<String>
[src]
Get the atom type.
Example
let atom = Atom::new("He").unwrap(); assert_eq!(atom.atomic_type(), Ok(String::from("He")));
pub fn set_name<'a, S>(&mut self, name: S) -> Result<()> where
S: Into<&'a str>,
[src]
S: Into<&'a str>,
Set the atom name to name
.
Example
let mut atom = Atom::new("He").unwrap(); atom.set_name("Zn3").unwrap(); assert_eq!(atom.name(), Ok(String::from("Zn3")));
pub fn set_atomic_type<'a, S>(&mut self, atomic_type: S) -> Result<()> where
S: Into<&'a str>,
[src]
S: Into<&'a str>,
Set the atom type to atomic_type
.
Example
let mut atom = Atom::new("He").unwrap(); atom.set_atomic_type("F").unwrap(); assert_eq!(atom.atomic_type(), Ok(String::from("F")));
pub fn full_name(&self) -> Result<String>
[src]
Try to get the full name of the atom from the atomic type. For example, the full name of "He" is "Helium", and so on. If the name can not be found, this function returns the empty string.
Example
let atom = Atom::new("Zn").unwrap(); assert_eq!(atom.full_name(), Ok(String::from("Zinc")));
pub fn vdw_radius(&self) -> Result<f64>
[src]
Try to get the Van der Waals radius of the atom from the atomic type. If the radius can not be found, returns -1.
Example
let atom = Atom::new("He").unwrap(); assert_eq!(atom.vdw_radius(), Ok(1.4));
pub fn covalent_radius(&self) -> Result<f64>
[src]
Try to get the covalent radius of the atom from the atomic type. If the radius can not be found, returns -1.
Example
let atom = Atom::new("He").unwrap(); assert_eq!(atom.covalent_radius(), Ok(0.32));
pub fn atomic_number(&self) -> Result<u64>
[src]
Try to get the atomic number of the atom from the atomic type. If the number can not be found, returns -1.
Example
let atom = Atom::new("He").unwrap(); assert_eq!(atom.atomic_number(), Ok(2));
pub fn set(&mut self, name: &str, property: Property) -> Result<()>
[src]
Add a new property
with the given name
to this atom.
If a property with the same name already exists, this function override the existing property with the new one.
Examples
let mut atom = Atom::new("He").unwrap(); atom.set("a bool value", Property::Bool(true)); assert_eq!(atom.get("a bool value").unwrap(), Some(Property::Bool(true)));
pub fn get(&mut self, name: &str) -> Result<Option<Property>>
[src]
Get a property with the given name
in this atom, if it exist.
Examples
let mut atom = Atom::new("He").unwrap(); atom.set("foo", Property::Double(22.2)); assert_eq!(atom.get("foo").unwrap(), Some(Property::Double(22.2))); assert_eq!(atom.get("Bar").unwrap(), None);
Trait Implementations
impl Clone for Atom
[src]
fn clone(&self) -> Atom
[src]
Returns a copy of the value. Read more
fn clone_from(&mut self, source: &Self)
1.0.0[src]
Performs copy-assignment from source
. Read more