[−][src]Struct chemfiles::AtomMut
An analog to a mutable reference to an atom (&mut Atom
)
Methods from Deref<Target = Atom>
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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&mut self,
name: impl Into<&'a str>
)
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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&mut self,
atomic_type: impl Into<&'a str>
)
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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&mut self,
name: &str,
property: impl Into<Property>
)
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);
ⓘImportant traits for PropertiesIter<'a>pub fn properties(&self) -> PropertiesIter
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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
Blanket Implementations
impl<T> From for T
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impl<T, U> Into for T where
U: From<T>,
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U: From<T>,
impl<T, U> TryFrom for T where
T: From<U>,
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T: From<U>,
type Error = !
try_from
)The type returned in the event of a conversion error.
fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>
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impl<T> Borrow for T where
T: ?Sized,
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T: ?Sized,
impl<T> BorrowMut for T where
T: ?Sized,
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T: ?Sized,
fn borrow_mut(&mut self) -> &mut T
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impl<T, U> TryInto for T where
U: TryFrom<T>,
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U: TryFrom<T>,
type Error = <U as TryFrom<T>>::Error
try_from
)The type returned in the event of a conversion error.
fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>
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impl<T> Any for T where
T: 'static + ?Sized,
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T: 'static + ?Sized,