pub struct Residue { /* private fields */ }
Expand description

A Residue is a group of atoms belonging to the same logical unit. They can be small molecules, amino-acids in a protein, monomers in polymers, etc.

Implementations

Create a new residue with the given name

Example
let residue = Residue::new("ALA");
assert_eq!(residue.name(), "ALA");
assert_eq!(residue.id(), None);

Create a new residue with the given name and id as identifier.

Example
let residue = Residue::with_id("ALA", 67);
assert_eq!(residue.name(), "ALA");
assert_eq!(residue.id(), Some(67));

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);

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

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

Get the name of this residue.

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

Add the atom at index atom in this residue.

This will fail if the atom is already in the residue.

Example
let mut residue = Residue::new("water");
assert_eq!(residue.size(), 0);
assert_eq!(residue.contains(56), false);

residue.add_atom(56);
assert_eq!(residue.size(), 1);
assert_eq!(residue.contains(56), true);

// Adding the same atom twice is fine
residue.add_atom(56);
assert_eq!(residue.size(), 1);

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);

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]);

Add a new property with the given name to this residue.

If a property with the same name already exists, this function override the existing property with the new one.

Examples
let mut residue = Residue::new("ALA");
residue.set("a string", "hello");
residue.set("a double", 3.2);

assert_eq!(residue.get("a string"), Some(Property::String("hello".into())));
assert_eq!(residue.get("a double"), Some(Property::Double(3.2)));

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);

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));
    }
}

Trait Implementations

Returns a copy of the value. Read more

Performs copy-assignment from source. Read more

Executes the destructor for this type. Read more

Auto Trait Implementations

Blanket Implementations

Gets the TypeId of self. Read more

Immutably borrows from an owned value. Read more

Mutably borrows from an owned value. Read more

Returns the argument unchanged.

Calls U::from(self).

That is, this conversion is whatever the implementation of From<T> for U chooses to do.

The resulting type after obtaining ownership.

Creates owned data from borrowed data, usually by cloning. Read more

🔬 This is a nightly-only experimental API. (toowned_clone_into)

Uses borrowed data to replace owned data, usually by cloning. Read more

The type returned in the event of a conversion error.

Performs the conversion.

The type returned in the event of a conversion error.

Performs the conversion.