Enum Constraint 

pub enum Constraint {
    Bond {
        atoms: (usize, usize),
        target: f64,
    },
    Angle {
        atoms: (usize, usize, usize),
        target: f64,
    },
    Dihedral {
        atoms: (usize, usize, usize, usize),
        target: f64,
    },
}

Represents a geometric constraint that can be applied during optimization.

Constraints fix certain geometric parameters (bond lengths, angles, dihedrals) to target values. They are enforced using Lagrange multipliers in the optimization algorithm.

Variants

Bond

Fixes the bond length between two atoms.

Fields

atoms: (usize, usize)

Tuple of (atom1_index, atom2_index) (0-based).

target: f64

Target bond length in Angstroms.

Angle

Fixes the bond angle between three atoms.

Fields

atoms: (usize, usize, usize)

Tuple of (atom1_index, atom2_index, atom3_index) (0-based).

target: f64

Target angle in radians.

Dihedral

Fixes the dihedral angle between four atoms.

Fields

atoms: (usize, usize, usize, usize)

Tuple of (atom1_index, atom2_index, atom3_index, atom4_index) (0-based).

target: f64

Target dihedral angle in radians.

Trait Implementations

impl Clone for Constraint

fn clone(&self) -> Constraint

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Constraint

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

Formats the value using the given formatter.