[−][src]Struct chemfiles::UnitCellMut
An analog to a mutable reference to an unit cell (&mut UnitCell
)
Methods from Deref<Target = UnitCell>
pub fn lengths(&self) -> [f64; 3]
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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>
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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]
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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>
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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]
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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
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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>
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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
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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])
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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>
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impl<'a> DerefMut for UnitCellMut<'a>
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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,
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T: 'static + ?Sized,
impl<T> Borrow<T> for T where
T: ?Sized,
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T: ?Sized,
impl<T> BorrowMut<T> for T where
T: ?Sized,
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T: ?Sized,
pub fn borrow_mut(&mut self) -> &mut T
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impl<T> From<T> for T
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impl<T, U> Into<U> for T where
U: From<T>,
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U: From<T>,
impl<T, U> TryFrom<U> for T where
U: Into<T>,
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U: Into<T>,
type Error = Infallible
The type returned in the event of a conversion error.
pub fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>
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impl<T, U> TryInto<U> for T where
U: TryFrom<T>,
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U: TryFrom<T>,