[−][src]Struct chemfiles::UnitCellRef
An analog to a reference to an unit cell (&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 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(), [100.0, 120.0, 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 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 UnitCellRef<'a>
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Auto Trait Implementations
impl<'a> !Send for UnitCellRef<'a>
impl<'a> !Sync for UnitCellRef<'a>
Blanket Implementations
impl<T> From for T
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impl<T, U> Into for T where
U: From<T>,
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U: From<T>,
impl<T, U> TryFrom for T where
T: From<U>,
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T: From<U>,
type Error = !
🔬 This is a nightly-only experimental API. (
try_from
)The type returned in the event of a conversion error.
fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>
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impl<T> Borrow for T where
T: ?Sized,
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T: ?Sized,
impl<T> BorrowMut for T where
T: ?Sized,
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T: ?Sized,
fn borrow_mut(&mut self) -> &mut T
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impl<T, U> TryInto for T where
U: TryFrom<T>,
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U: TryFrom<T>,
type Error = <U as TryFrom<T>>::Error
🔬 This is a nightly-only experimental API. (
try_from
)The type returned in the event of a conversion error.
fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>
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impl<T> Any for T where
T: 'static + ?Sized,
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T: 'static + ?Sized,