Struct lumol::Interactions

pub struct Interactions {
    pub coulomb: Option<Box<dyn CoulombicPotential + 'static, Global>>,
    pub globals: Vec<Box<dyn GlobalPotential + 'static, Global>>,
    // some fields omitted
}

The Interaction type hold all data about the potentials in the system.

Its main role is to store and provide access

Fields

coulomb: Option<Box<dyn CoulombicPotential + 'static, Global>>

Coulombic potential solver

globals: Vec<Box<dyn GlobalPotential + 'static, Global>>

Global potentials

Implementations

impl Interactions

pub fn new() -> Interactions

Create a new empty Interactions

pub fn set_pair(&mut self, (&str, &str), potential: PairInteraction)

Set the pair interaction potential for atoms with types i and j

pub fn set_bond(
    &mut self,
    (&str, &str),
    potential: Box<dyn BondPotential + 'static, Global>
)

Set the bond interaction potential for atoms with types i and j

pub fn set_angle(
    &mut self,
    (&str, &str, &str),
    potential: Box<dyn AnglePotential + 'static, Global>
)

Set the angle interaction potential for atoms with types i, j, and k

pub fn set_dihedral(
    &mut self,
    (&str, &str, &str, &str),
    potential: Box<dyn DihedralPotential + 'static, Global>
)

Set the dihedral angle interaction potential for atoms with types i, j, k, and m.

impl Interactions

pub fn pair(
    &self,
    pair: (ParticleKind, ParticleKind)
) -> Option<&PairInteraction>

Get the pair interactions corresponding to the pair, if any exists.

pub fn bond(
    &self,
    bond: (ParticleKind, ParticleKind)
) -> Option<&dyn BondPotential>

Get the bond interactions corresponding to the bond, if any exists.

pub fn angle(
    &self,
    angle: (ParticleKind, ParticleKind, ParticleKind)
) -> Option<&dyn AnglePotential>

Get the angle interactions corresponding to the angle, if any exists.

pub fn dihedral(
    &self,
    dihedral: (ParticleKind, ParticleKind, ParticleKind, ParticleKind)
) -> Option<&dyn DihedralPotential>

Get the dihedral interactions corresponding to the dihedral, if any exists.

pub fn maximum_cutoff(&self) -> Option<f64>

Get maximum cutoff from coulomb, pairs and global interactons.

Trait Implementations

impl Clone for Interactions

pub fn clone(&self) -> Interactions

Returns a copy of the value.

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

Performs copy-assignment from source.