Struct chemfiles::UnitCellRef

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

Expand description

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

Methods from Deref<Target = UnitCell>§

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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]);

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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()[0], 100.0);
// Rounding errors might occur due to internal representation
assert!((cell.angles()[1] - 120.0).abs() < 1e-12);
assert_eq!(cell.angles()[2], 90.0);

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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);

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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);

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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);

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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]);