Struct chemfiles::UnitCellMut[][src]

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][src]

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>[src]

Set the three lengths of the cell, in Angstroms.

Errors

This function fails if the unit cell is infinite, or if one of the lengths is negative.

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][src]

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);

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

Set the three angles of the cell, in degrees.

Errors

This function fails if the unit cell is not Triclinic.

Example

let mut 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);

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][src]

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[src]

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>[src]

Set the shape of the unit cell to shape.

Errors

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[src]

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])[src]

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>[src]

type Target = UnitCell

The resulting type after dereferencing.

impl<'a> DerefMut for UnitCellMut<'a>[src]

Auto Trait Implementations

impl<'a> RefUnwindSafe for UnitCellMut<'a>

impl<'a> !Send for UnitCellMut<'a>

impl<'a> !Sync for UnitCellMut<'a>

impl<'a> Unpin for UnitCellMut<'a>

impl<'a> !UnwindSafe for UnitCellMut<'a>

Blanket Implementations

impl<T> Any for T where
    T: 'static + ?Sized
[src]

impl<T> Borrow<T> for T where
    T: ?Sized
[src]

impl<T> BorrowMut<T> for T where
    T: ?Sized
[src]

impl<T> From<T> for T[src]

impl<T, U> Into<U> for T where
    U: From<T>, 
[src]

impl<T, U> TryFrom<U> for T where
    U: Into<T>, 
[src]

type Error = Infallible

The type returned in the event of a conversion error.

impl<T, U> TryInto<U> for T where
    U: TryFrom<T>, 
[src]

type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.