[−][src]Struct chemfiles::UnitCell
An UnitCell
represent the box containing the atoms, and its periodicity.
An unit cell is fully represented by three lengths (a, b, c); and three angles (alpha, beta, gamma). The angles are stored in degrees, and the lengths in Angstroms.
A cell also has a matricial representation, by projecting the three base vector into an orthonormal base. We choose to represent such matrix as an upper triangular matrix:
| a_x b_x c_x |
| 0 b_y c_y |
| 0 0 c_z |
Methods
impl UnitCell
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pub fn new(lengths: [f64; 3]) -> UnitCell
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Create an Orthorhombic
UnitCell
from the three lengths, in Angstroms.
Example
let cell = UnitCell::new([30.0, 30.0, 23.0]); assert_eq!(cell.lengths(), [30.0, 30.0, 23.0]); assert_eq!(cell.angles(), [90.0, 90.0, 90.0]); assert_eq!(cell.shape(), CellShape::Orthorhombic);
pub fn infinite() -> UnitCell
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Create an Infinite
UnitCell
.
Example
let cell = UnitCell::infinite(); assert_eq!(cell.lengths(), [0.0, 0.0, 0.0]); assert_eq!(cell.angles(), [90.0, 90.0, 90.0]); assert_eq!(cell.shape(), CellShape::Infinite);
pub fn triclinic(lengths: [f64; 3], angles: [f64; 3]) -> UnitCell
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Create an Triclinic
UnitCell
from the three lengths (in Angstroms)
and three angles (in degree). alpha
is the angle between the vectors
b
and c
; beta
is the between the vectors a
and c
and gamma
is the angle between the vectors a
and b
.
Example
let cell = UnitCell::triclinic([10.0, 10.0, 10.0], [98.0, 99.0, 90.0]); assert_eq!(cell.lengths(), [10.0, 10.0, 10.0]); assert_eq!(cell.angles(), [98.0, 99.0, 90.0]); assert_eq!(cell.shape(), CellShape::Triclinic);
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.
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]
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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 set_angles(&mut self, angles: [f64; 3]) -> Result<(), Error>
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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]
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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
.
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
Auto Trait Implementations
impl RefUnwindSafe for UnitCell
impl !Send for UnitCell
impl !Sync for UnitCell
impl Unpin for UnitCell
impl UnwindSafe for UnitCell
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,
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> ToOwned for T where
T: Clone,
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T: Clone,
type Owned = T
The resulting type after obtaining ownership.
fn to_owned(&self) -> T
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fn clone_into(&self, target: &mut T)
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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.
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>,