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CubeFile

oxiphysics_io::scientific_formats

Struct CubeFile

pub struct CubeFile {
    pub n_atoms: usize,
    pub origin: [f64; 3],
    pub axes: [[f64; 3]; 3],
    pub nx: usize,
    pub ny: usize,
    pub nz: usize,
    pub data: Vec<f64>,
    pub atom_positions: Vec<[f64; 3]>,
    pub atom_numbers: Vec<u32>,
}

Expand description

A Gaussian Cube volumetric data file.

Fields§

§n_atoms: usize

Number of atoms in the molecule.

§origin: [f64; 3]

Origin of the volumetric grid in Bohr.

§axes: [[f64; 3]; 3]

Axis vectors axes[i] define the step along axis i.

§nx: usize

Number of grid points along the X axis.

§ny: usize

Number of grid points along the Y axis.

§nz: usize

Number of grid points along the Z axis.

§data: Vec<f64>

Volumetric data in row-major order [x][y][z].

§atom_positions: Vec<[f64; 3]>

Atomic positions in Bohr, one per atom.

§atom_numbers: Vec<u32>

Atomic numbers, one per atom.

Trait Implementations§

impl Clone for CubeFile

fn clone(&self) -> CubeFile

Returns a duplicate of the value. Read more

1.0.0 (const: unstable) · Source§

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more

impl Debug for CubeFile

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more

Auto Trait Implementations§

impl Freeze for CubeFile

impl RefUnwindSafe for CubeFile

impl Send for CubeFile

impl Sync for CubeFile

impl Unpin for CubeFile

impl UnsafeUnpin for CubeFile

impl UnwindSafe for CubeFile

Blanket Implementations§

impl<T> Any for T
where T: 'static + ?Sized,

fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

impl<T> Borrow<T> for T
where T: ?Sized,

fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more

impl<T> BorrowMut<T> for T
where T: ?Sized,

fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more

impl<T> CloneToUninit for T
where T: Clone,

unsafe fn clone_to_uninit(&self, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)

Performs copy-assignment from self to dest. Read more

impl<T> From<T> for T

fn from(t: T) -> T

Returns the argument unchanged.

impl<T, U> Into<U> for T
where U: From<T>,

fn into(self) -> U

Calls U::from(self).

That is, this conversion is whatever the implementation of From<T> for U chooses to do.

impl<T> Same for T

type Output = T

Should always be Self

impl<SS, SP> SupersetOf<SS> for SP
where SS: SubsetOf<SP>,

fn to_subset(&self) -> Option<SS>

The inverse inclusion map: attempts to construct self from the equivalent element of its superset. Read more

fn is_in_subset(&self) -> bool

Checks if self is actually part of its subset T (and can be converted to it).

fn to_subset_unchecked(&self) -> SS

Use with care! Same as self.to_subset but without any property checks. Always succeeds.

fn from_subset(element: &SS) -> SP

The inclusion map: converts self to the equivalent element of its superset.

impl<T> ToOwned for T
where T: Clone,

type Owned = T

The resulting type after obtaining ownership.

fn to_owned(&self) -> T

Creates owned data from borrowed data, usually by cloning. Read more

fn clone_into(&self, target: &mut T)

Uses borrowed data to replace owned data, usually by cloning. Read more

impl<T, U> TryFrom<U> for T
where 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>

Performs the conversion.

impl<T, U> TryInto<U> for T
where U: TryFrom<T>,

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

The type returned in the event of a conversion error.

fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

Performs the conversion.