Utility functions

function NESSie.Model(
    mesh::GeometryBasics.Mesh{3, T, <: GeometryBasics.NgonFace{3}};
    charges::Vector{Charge{T}} = Charge{T}[],
    params::Option{T} = defaultopt(T)
)

Converts the given GeometryBasics.jl mesh into a triangle-based model.

Return type

Model{T, Triangle{T}}

GeometryBasics.mesh(model::Model{T, Triangle{T}})

Converts the given model into a GeometryBasics.jl-compatible mesh, e.g., for visualization through Makie.jl.

Return type

GeometryBasics.Mesh

meshunion(
    model1::Model{T, Tetrahedron{T}},
    model2::Model{T, Tetrahedron{T}}
)

Merges two volume models, e.g., the models of a protein and the solvent. Duplicate nodes (e.g., the nodes on the protein surface) are merged into a single node, duplicate elements and charges (if any) are retained as well as the system constants of the first model.

Return type

Model{T, Tetrahedron{T}}

obspoints_plane(
    a  ::AbstractVector{T},
    b  ::AbstractVector{T},
    c  ::AbstractVector{T},
    nba::Int,
    nbc::Int
)

Generates nba ⋅ nbc evenly distributed observation points on the parallelogram with the sides $\overline{BA}$ and $\overline{BC}$ and a, b, c being the location vectors to the points $A$, $B$, and $C$, respectively.

Arguments

• nba Number of observation points along $\overline{BA}$
• nbc Number of observation points along $\overline{BC}$

Return type

Generator -> Vector{T}

Example

for Ξ in obspoints_plane(...)
    for ξ in Ξ
        ...
    end
end