Struct chemfiles::ResidueRef

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

Expand description

An analog to a reference to a residue (&Residue)

Methods from Deref<Target = Residue>§

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pub fn size(&self) -> usize

Get the number of atoms in this residue.

Example

let mut residue = Residue::new("water");
assert_eq!(residue.size(), 0);

residue.add_atom(0);
residue.add_atom(1);
residue.add_atom(2);
assert_eq!(residue.size(), 3);

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pub fn id(&self) -> Option<i64>

Get the identifier of this residue in the initial topology file.

Example

let residue = Residue::with_id("", 42);
assert_eq!(residue.id(), Some(42));

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pub fn name(&self) -> String

Get the name of this residue.

Example

let residue = Residue::new("water");
assert_eq!(residue.name(), "water");

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pub fn contains(&self, atom: usize) -> bool

Check if the atom at index i is in this residue

Example

let mut residue = Residue::new("water");
assert_eq!(residue.contains(56), false);

residue.add_atom(56);
assert_eq!(residue.contains(56), true);

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pub fn atoms(&self) -> Vec<usize>

Get the list of atoms of this residue.

Example

let mut residue = Residue::new("water");
assert_eq!(residue.atoms(), vec![]);

residue.add_atom(56);
assert_eq!(residue.atoms(), vec![56]);

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

Get a property with the given name in this frame, if it exist.

Examples

let mut residue = Residue::new("ALA");
residue.set("foo", Property::Double(22.2));

assert_eq!(residue.get("foo"), Some(Property::Double(22.2)));
assert_eq!(residue.get("Bar"), None);

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

Get an iterator over all (name, property) pairs for this frame

Examples

let mut residue = Residue::new("ALA");
residue.set("foo", Property::Double(22.2));
residue.set("bar", Property::Bool(false));

for (name, property) in residue.properties() {
    if name == "foo" {
        assert_eq!(property, Property::Double(22.2));
    } else if name == "bar" {
        assert_eq!(property, Property::Bool(false));
    }
}