[−][src]Struct chemfiles::Atom
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
.
Implementations
impl Atom
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pub fn new<'a>(name: impl Into<&'a str>) -> Atom
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Create an atom with the given name
, and set the atom type to name
.
Example
let atom = Atom::new("He"); assert_eq!(atom.name(), "He");
pub fn mass(&self) -> f64
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Get the atom mass, in atomic mass units.
Example
let atom = Atom::new("He"); assert_eq!(atom.mass(), 4.002602);
pub fn set_mass(&mut self, mass: f64)
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Set the atom mass to mass
, in atomic mass units.
Example
let mut atom = Atom::new("He"); atom.set_mass(34.9); assert_eq!(atom.mass(), 34.9);
pub fn charge(&self) -> f64
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Get the atom charge, in number of the electron charge e.
Example
let atom = Atom::new("He"); assert_eq!(atom.charge(), 0.0);
pub fn set_charge(&mut self, charge: f64)
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Set the atom charge to charge
, in number of the electron charge e.
Example
let mut atom = Atom::new("He"); atom.set_charge(-2.0); assert_eq!(atom.charge(), -2.0);
pub fn name(&self) -> String
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pub fn atomic_type(&self) -> String
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pub fn set_name<'a>(&mut self, name: impl Into<&'a str>)
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Set the atom name to name
.
Example
let mut atom = Atom::new("He"); atom.set_name("Zn3"); assert_eq!(atom.name(), "Zn3");
pub fn set_atomic_type<'a>(&mut self, atomic_type: impl Into<&'a str>)
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Set the atom type to atomic_type
.
Example
let mut atom = Atom::new("He"); atom.set_atomic_type("F"); assert_eq!(atom.atomic_type(), "F");
pub fn full_name(&self) -> String
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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"); assert_eq!(atom.full_name(), "Zinc");
pub fn vdw_radius(&self) -> f64
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Try to get the Van der Waals radius of the atom from the atomic type. If the radius can not be found, returns 0.
Example
assert_eq!(Atom::new("He").vdw_radius(), 1.4); assert_eq!(Atom::new("Xxx").vdw_radius(), 0.0);
pub fn covalent_radius(&self) -> f64
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Try to get the covalent radius of the atom from the atomic type. If the radius can not be found, returns 0.
Example
assert_eq!(Atom::new("He").covalent_radius(), 0.32); assert_eq!(Atom::new("Xxx").covalent_radius(), 0.0);
pub fn atomic_number(&self) -> u64
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Try to get the atomic number of the atom from the atomic type. If the number can not be found, returns 0.
Example
assert_eq!(Atom::new("He").atomic_number(), 2); assert_eq!(Atom::new("Xxx").atomic_number(), 0);
pub fn set(&mut self, name: &str, property: impl Into<Property>)
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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"); atom.set("a bool", true); atom.set("a string", "test"); assert_eq!(atom.get("a bool"), Some(Property::Bool(true))); assert_eq!(atom.get("a string"), Some(Property::String("test".into())));
pub fn get(&self, name: &str) -> Option<Property>
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Get a property with the given name
in this atom, if it exist.
Examples
let mut atom = Atom::new("He"); atom.set("foo", Property::Double(22.2)); assert_eq!(atom.get("foo"), Some(Property::Double(22.2))); assert_eq!(atom.get("Bar"), None);
pub fn properties(&self) -> PropertiesIter<'_>ⓘNotable traits for PropertiesIter<'a>
impl<'a> Iterator for PropertiesIter<'a> type Item = (String, Property);
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Notable traits for PropertiesIter<'a>
impl<'a> Iterator for PropertiesIter<'a> type Item = (String, Property);
Get an iterator over all (name, property) pairs for this atom
Examples
let mut atom = Atom::new("He"); atom.set("foo", Property::Double(22.2)); atom.set("bar", Property::Bool(false)); for (name, property) in atom.properties() { if name == "foo" { assert_eq!(property, Property::Double(22.2)); } else if name == "bar" { assert_eq!(property, Property::Bool(false)); } }
Trait Implementations
Auto Trait Implementations
impl RefUnwindSafe for Atom
impl !Send for Atom
impl !Sync for Atom
impl Unpin for Atom
impl UnwindSafe for Atom
Blanket Implementations
impl<T> Any for T where
T: 'static + ?Sized,
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T: 'static + ?Sized,
impl<T> Borrow<T> for T where
T: ?Sized,
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T: ?Sized,
impl<T> BorrowMut<T> for T where
T: ?Sized,
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T: ?Sized,
pub fn borrow_mut(&mut self) -> &mut T
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impl<T> From<T> for T
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impl<T, U> Into<U> for T where
U: From<T>,
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U: From<T>,
impl<T> ToOwned for T where
T: Clone,
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T: Clone,
type Owned = T
The resulting type after obtaining ownership.
pub fn to_owned(&self) -> T
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pub fn clone_into(&self, target: &mut T)
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impl<T, U> TryFrom<U> for T where
U: Into<T>,
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U: Into<T>,
type Error = Infallible
The type returned in the event of a conversion error.
pub fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>
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impl<T, U> TryInto<U> for T where
U: TryFrom<T>,
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U: TryFrom<T>,