Struct chemfiles::AtomRef

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pub struct AtomRef<'a> { /* private fields */ }

Expand description

An analog to a reference to an atom (&Atom)

Methods from Deref<Target = Atom>§

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pub fn mass(&self) -> f64

Get the atom mass, in atomic mass units.

Example

let atom = Atom::new("He");
assert_eq!(atom.mass(), 4.002602);

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pub fn charge(&self) -> f64

Get the atom charge, in number of the electron charge e.

Example

let atom = Atom::new("He");
assert_eq!(atom.charge(), 0.0);

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pub fn name(&self) -> String

Get the atom name.

Example

let atom = Atom::new("He");
assert_eq!(atom.name(), "He");

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pub fn atomic_type(&self) -> String

Get the atom type.

Example

let atom = Atom::new("He");
assert_eq!(atom.atomic_type(), "He");

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pub fn full_name(&self) -> String

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");

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pub fn vdw_radius(&self) -> f64

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);

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pub fn covalent_radius(&self) -> f64

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);

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pub fn atomic_number(&self) -> u64

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);

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pub fn get(&self, name: &str) -> Option<Property>

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);

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pub fn properties(&self) -> PropertiesIter<'_> ⓘ

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));
    }
}