Struct pdbtbx::MtriX

pub struct MtriX {
    pub serial_number: usize,
    pub contained: bool,
    // some fields omitted
}

A transformation expressing non-crystallographic symmetry, used when transformations are required to generate the whole asymmetric subunit

Fields

serial_number: usize

The serial number of this transformation

contained: bool

If the coordinates of the molecule are contained in the entry this is true

Implementations

impl MtriX

pub fn new() -> Self

Create an empty transformation (identity), not contained, and with a serial number of 0.

pub fn serial_number(&self) -> usize

The serial number of this transformation

pub fn set_serial_number(&mut self, new_value: usize)

Set the serial number of this transformation

pub fn contained(&self) -> bool

The 'contained' status, see wwPDB 3.30 MTRIXn p. 184. If the coordinates of the molecule are contained in the entry this is true.

pub fn set_contained(&mut self, new_value: bool)

Set the contained status

pub fn transformation(&self) -> &TransformationMatrix

The transformation

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

Set the transformation

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 MtriX was valid before otherwise it validates the row given. To have a valid MtriX all rows have to be set.

Arguments

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

Example

use pdbtbx::TransformationMatrix;
use pdbtbx::MtriX;
let mut example = MtriX::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 MtriX 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 MtriX

pub fn clone(&self) -> MtriX

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for MtriX

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

Formats the value using the given formatter.

impl Default for MtriX

pub fn default() -> Self

Returns the "default value" for a type.

impl PartialEq<MtriX> for MtriX

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 !=.