Struct pdbtbx::Scale

pub struct Scale { /* fields omitted */ }

A scale transformation of a crystal, to get from standard orthogonal coordinates to fractional coordinates

Implementations

impl Scale

pub fn new() -> Self

Create an empty transformation (identity)

pub fn transformation(&self) -> &TransformationMatrix

Get the transformation from standard orthogonal coordinates to fractional coordinates

pub fn set_transformation(&mut self, transformation: TransformationMatrix)

Set the transformation from standard orthogonal coordinates to fractional coordinates

pub fn set_row(&mut self, row: usize, data: [f64; 4])

Set a row to the given data, this invalidates all other rows if the scale was valid before otherwise it validates the row given. To have a valid Scale all rows have to be set.

Arguments

• row - 0-based row to fill the data into
• data - the row of data

Example

use rust_pdb::TransformationMatrix;
use rust_pdb::Scale;
let mut example = Scale::new();
example.set_row(1, [0.0, 1.0, 0.0, 0.0]);
example.set_row(2, [0.0, 0.0, 1.0, 0.0]);
example.set_row(0, [1.0, 0.0, 0.0, 0.0]); // The order does not matter
assert_eq!(example.transformation(), &TransformationMatrix::identity());
assert!(example.valid());

pub fn valid(&self) -> bool

Checks if this Scale is valid, for this all rows have to be set (also see set_row). Mainly used to validate a structure after parsing.

Trait Implementations

impl Clone for Scale

pub fn clone(&self) -> Scale

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for Scale

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

Formats the value using the given formatter.

impl Default for Scale

pub fn default() -> Self

Returns the "default value" for a type.

impl PartialEq<Scale> for Scale

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

This method tests for self and other values to be equal, and is used by ==.

#[must_use]pub fn ne(&self, other: &Rhs) -> bool

This method tests for !=.