Struct Transform 

pub struct Transform;

Collection of geometric transformation operations for structures.

The Transform type groups static methods that mutate structure coordinates in place. These operations include translations, centering (by geometry or mass), and rotations about principal axes or via Euler angles.

Implementations

impl Transform

pub fn translate(structure: &mut Structure, x: f64, y: f64, z: f64)

Translates all atoms by the specified displacement vector.

Arguments

• structure - Mutable structure whose atoms will be displaced.
• x - Translation along the x-axis in ångströms.
• y - Translation along the y-axis in ångströms.
• z - Translation along the z-axis in ångströms.

pub fn center_geometry(structure: &mut Structure, target: Option<Point>)

Centers the structure’s geometric centroid at the target point.

When target is None, the structure is centered at the origin.

Arguments

• structure - Mutable structure to be centered.
• target - Optional target point; defaults to the origin.

pub fn center_mass(structure: &mut Structure, target: Option<Point>)

Centers the structure’s center of mass at the target point.

Mass weighting uses atomic masses from element definitions. When target is None, the structure is centered at the origin.

Arguments

• structure - Mutable structure to be centered.
• target - Optional target point; defaults to the origin.

pub fn rotate_x(structure: &mut Structure, radians: f64)

Rotates the structure about the x-axis by the specified angle.

Arguments

• structure - Mutable structure to be rotated.
• radians - Rotation angle in radians.

pub fn rotate_y(structure: &mut Structure, radians: f64)

Rotates the structure about the y-axis by the specified angle.

Arguments

• structure - Mutable structure to be rotated.
• radians - Rotation angle in radians.

pub fn rotate_z(structure: &mut Structure, radians: f64)

Rotates the structure about the z-axis by the specified angle.

Arguments

• structure - Mutable structure to be rotated.
• radians - Rotation angle in radians.

pub fn rotate_euler( structure: &mut Structure, x_rad: f64, y_rad: f64, z_rad: f64, )

Rotates the structure using Euler angles (XYZ convention).

Arguments

• structure - Mutable structure to be rotated.
• x_rad - Rotation about x-axis in radians.
• y_rad - Rotation about y-axis in radians.
• z_rad - Rotation about z-axis in radians.