SimulationBox

struct SimulationBox

Stores the properties of the simulation box of a particle system.

Fields:

• basis: simulation box vectors stored in columns
• origin: simulation box origin
• bc: boundary conditions
• istriclinic: box is triclinic flag

SimulationBox(
    basis::AbstractMatrix{Float64},
    origin::AbstractVector{Float64},
    bc::BoundaryConditions,
    istriclinic::Bool
) -> SimulationBox

Construct simulation box. basis is a 3x3 matrix with simulation box vectors in columns. origin is a 3-component vector.

istriclinic(box::SimulationBox) -> Bool

Return if the box is triclinic.

pbc(box::SimulationBox) -> Tuple{Bool, Bool, Bool}

Return periodic boundary conditions.

bc(box::SimulationBox) -> BoundaryConditions

Return boundary conditions.

basis(box::SimulationBox) -> SMatrix{3, 3, Float64}

Return simulation box vectors in columns.

origin(box::SimulationBox) -> SVector{3, Float64}

Return box origin.

Enum-module containing constants corresponding to boundary condition types.

Possible boundary conditions are the same as in LAMMPS.

Periodic boundary condition.

Fixed boundary condition.

Shrink-wrapped boundary condition.

Shrink-wrapped with a minimum value boundary condition.

struct BoundaryConditions

Stores boundary conditions for each face of the simulation box.

Fields:

• xlo: boundary style of the lower face of the box in dimension x
• xhi: boundary style of the higher face of the box in dimension x
• ylo: boundary style of the lower face of the box in dimension y
• yhi: boundary style of the higher face of the box in dimension y
• zlo: boundary style of the lower face of the box in dimension z
• zhi: boundary style of the higher face of the box in dimension z

BoundaryConditions(
    xlo,
    xhi,
    ylo,
    yhi,
    zlo,
    zhi
) -> BoundaryConditions

Construct boundary conditions, specifying boundary type for each face. See BoundaryCondition.

pbc(bc::BoundaryConditions) -> Tuple{Bool, Bool, Bool}

Return periodic boundary conditions (if the boundary style for each dimension is periodic).