Struct UniformGridField 

pub struct UniformGridField {
    pub shape: [usize; 3],
    pub origin: [f64; 3],
    pub cell: [[f64; 3]; 3],
    pub pbc: [bool; 3],
    pub values: Vec<f64>,
}

Uniform real-space grid samples of a scalar field.

Fields

shape: [usize; 3]

Number of samples along each cell direction.

origin: [f64; 3]

Cartesian origin of the grid in Angstrom.

cell: [[f64; 3]; 3]

Cell vectors in Angstrom. Positions are origin + (i/nx) a + (j/ny) b + (k/nz) c.

pbc: [bool; 3]

Periodicity flags for the sampled domain.

values: Vec<f64>

Scalar field samples stored in row-major [ix, iy, iz] order.

Implementations

impl UniformGridField

pub fn len(&self) -> usize

Total number of samples.

pub fn is_empty(&self) -> bool

Returns true if the grid contains no values.

pub fn validate(&self) -> Result<(), MolRsError>

Validate grid dimensions and storage.

pub fn sample_position(&self, ix: usize, iy: usize, iz: usize) -> [f64; 3]

Return the sample position in Cartesian Angstrom.

pub fn index(&self, ix: usize, iy: usize, iz: usize) -> usize

Flattened sample index for row-major [ix, iy, iz] order.

pub fn to_point_cloud_frame( &self, threshold: f64, stride: usize, ) -> Result<Frame, MolRsError>

Convert to a coarse point-cloud frame for debugging/validation.

Trait Implementations

impl Clone for UniformGridField

fn clone(&self) -> UniformGridField

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for UniformGridField

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for UniformGridField

fn deserialize<__D>( __deserializer: __D, ) -> Result<UniformGridField, <__D as Deserializer<'de>>::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for UniformGridField

fn eq(&self, other: &UniformGridField) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl Serialize for UniformGridField

fn serialize<__S>( &self, __serializer: __S, ) -> Result<<__S as Serializer>::Ok, <__S as Serializer>::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl StructuralPartialEq for UniformGridField