Struct MolDynamics 

pub struct MolDynamics<'a> {
    pub ff_mol_type: FfMolType,
    pub atoms: &'a [AtomGeneric],
    pub atom_posits: Option<&'a [Vec3]>,
    pub bonds: &'a [BondGeneric],
    pub adjacency_list: Option<&'a [Vec<usize>]>,
    pub static_: bool,
    pub mol_specific_params: Option<&'a ForceFieldParams>,
}

Packages information required to perform dynamics on a Molecule. This is used to initialize the simulation with atoms and related; one or more of these is passed at init.

Fields

ff_mol_type: FfMolType

atoms: &'a [AtomGeneric]

These must hold force field type and partial charge.

atom_posits: Option<&'a [Vec3]>

Separate from atoms; this may be more convenient than mutating the atoms as they may move! If None, we use the positions stored in the atoms.

bonds: &'a [BondGeneric]

Not required if static.

adjacency_list: Option<&'a [Vec<usize>]>

If None, will be generated automatically from atoms and bonds. Use this if you wish to cache.

static_: bool

If true, the atoms in the molecule don’t move, but exert LJ and Coulomb forces on other atoms in the system.

mol_specific_params: Option<&'a ForceFieldParams>

If present, any values here override molecule-type general parameters.

Trait Implementations

impl<'a> Clone for MolDynamics<'a>

fn clone(&self) -> MolDynamics<'a>

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl<'a> Debug for MolDynamics<'a>

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

Formats the value using the given formatter.