Struct ElectrostaticMatrix 

pub struct ElectrostaticMatrix {
    pub scaling: Vec<Vec<f64>>,
    pub is_1_4_pair: Vec<Vec<bool>>,
    pub is_1_3_pair: Vec<Vec<bool>>,
}

Electrostatic scaling matrix for a complete molecule. Stores 1-4 and 1-3 scaling factors for all atom pairs.

Fields

scaling: Vec<Vec<f64>>

Scaling factors: matrix[i][j] contains dielectric scaling from atom i to j

is_1_4_pair: Vec<Vec<bool>>

1-4 pair indicators: true if atoms are 1-4 pairs (through 3 bonds)

is_1_3_pair: Vec<Vec<bool>>

1-3 pair indicators: true if atoms are bonded through one atom

Implementations

impl ElectrostaticMatrix

pub fn new(mol: &Molecule, mmff94_types: &[MMFF94Type]) -> Self

Create an electrostatic scaling matrix for a molecule.

Computes all pairwise dielectric scaling factors based on:

• Topological distance (1-2, 1-3, 1-4, farther)
• Atom types and bonding patterns

pub fn get_scaling(&self, i: usize, j: usize) -> f64

Get scaling factor for atom pair (i, j)

pub fn is_1_4(&self, i: usize, j: usize) -> bool

Check if atoms are 1-4 pairs

Trait Implementations

impl Clone for ElectrostaticMatrix

fn clone(&self) -> ElectrostaticMatrix

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ElectrostaticMatrix

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

Formats the value using the given formatter.