Struct chemfiles::UnitCellMut

pub struct UnitCellMut<'a> { /* fields omitted */ }

An analog to a mutable reference to an unit cell (&mut UnitCell)

Methods from Deref<Target = UnitCell>

pub fn lengths(&self) -> [f64; 3]

Get the three lengths of the cell, in Angstroms.

Example

let cell = UnitCell::new([30.0, 30.0, 23.0]);
assert_eq!(cell.lengths(), [30.0, 30.0, 23.0]);

pub fn set_lengths(&mut self, lengths: [f64; 3]) -> Result<(), Error>

Set the three lengths of the cell, in Angstroms.

This fails if the unit cell is infinite

Example

let mut cell = UnitCell::new([30.0, 30.0, 23.0]);

cell.set_lengths([10.0, 30.0, 42.0]).unwrap();
assert_eq!(cell.lengths(), [10.0, 30.0, 42.0]);

assert!(UnitCell::infinite().set_lengths([1.0, 1.0, 1.0]).is_err());

pub fn angles(&self) -> [f64; 3]

Get the three angles of the cell, in degrees.

Example

let cell = UnitCell::new([20.0, 20.0, 20.0]);
assert_eq!(cell.angles(), [90.0, 90.0, 90.0]);

let cell = UnitCell::triclinic([20.0, 20.0, 20.0], [100.0, 120.0, 90.0]);
assert_eq!(cell.angles(), [100.0, 120.0, 90.0]);

pub fn set_angles(&mut self, angles: [f64; 3]) -> Result<(), Error>

Set the three angles of the cell, in degrees. This is only possible with Triclinic cells.

Example

let mut cell = UnitCell::triclinic([20.0, 20.0, 20.0], [100.0, 120.0, 90.0]);
assert_eq!(cell.angles(), [100.0, 120.0, 90.0]);

cell.set_angles([90.0, 90.0, 90.0]).unwrap();
assert_eq!(cell.angles(), [90.0, 90.0, 90.0]);

pub fn matrix(&self) -> [[f64; 3]; 3]

Get the unit cell matricial representation.

The unit cell representation is obtained by aligning the a vector along the x axis and putting the b vector in the xy plane. This make the matrix an upper triangular matrix:

| a_x   b_x   c_x |
|  0    b_y   c_y |
|  0     0    c_z |

Example

let cell = UnitCell::new([10.0, 20.0, 30.0]);

let matrix = cell.matrix();

assert_eq!(matrix[0][0], 10.0);
assert_eq!(matrix[1][1], 20.0);
assert_eq!(matrix[2][2], 30.0);

assert!(matrix[1][2].abs() < 1e-9);

pub fn shape(&self) -> CellShape

Get the shape of the unit cell.

Example

let cell = UnitCell::new([10.0, 20.0, 30.0]);
assert_eq!(cell.shape(), CellShape::Orthorhombic);

pub fn set_shape(&mut self, shape: CellShape) -> Result<(), Error>

Set the shape of the unit cell to shape.

This can fail if the cell length or angles are incompatible with the new shape.

Example

let mut cell = UnitCell::new([10.0, 20.0, 30.0]);
assert_eq!(cell.shape(), CellShape::Orthorhombic);

cell.set_shape(CellShape::Triclinic).unwrap();
assert_eq!(cell.shape(), CellShape::Triclinic);

pub fn volume(&self) -> f64

Get the volume of the unit cell.

Example

let cell = UnitCell::new([10.0, 20.0, 30.0]);
assert_eq!(cell.volume(), 10.0 * 20.0 * 30.0);

pub fn wrap(&self, vector: &mut [f64; 3])

Wrap a vector in this unit cell.

Example

let cell = UnitCell::new([10.0, 20.0, 30.0]);

let mut vector = [12.0, 5.2, -45.3];
cell.wrap(&mut vector);
assert_eq!(vector, [2.0, 5.2, 14.700000000000003]);

Trait Implementations

impl<'a> Deref for UnitCellMut<'a>

type Target = UnitCell

The resulting type after dereferencing.

fn deref(&self) -> &UnitCell

Dereferences the value.

impl<'a> DerefMut for UnitCellMut<'a>

fn deref_mut(&mut self) -> &mut UnitCell

Mutably dereferences the value.