Electrostatics

abstract type PotentialType end
struct SingleLayer <: PotentialType end
struct DoubleLayer <: PotentialType end

Enum-like representation of single and double layer potentials

struct SingleLayer <: PotentialType end

Enum-like representation of single layer potentials

struct DoubleLayer <: PotentialType end

Enum-like representation of double layer potentials

abstract type LocalityType end
struct NonlocalES <: LocalityType end
struct LocalES    <: LocalityType end

Enum-like representation of locality assumptions

struct LocalES <: LocalityType end

Enum-like representation of local electrostatics problems, assuming complete independenc of solvent molecules

struct NonlocalES <: LocalityType end

Enum-like representation of nonlocal electrostatics problems, allowing solvent molecule correlation effects (with area-of-effect radius λ)

espotential(::Type{<: LocalityType}, ξ::Vector{T}, ion::BornIon{T})
espotential(::Type{<: LocalityType}, Ξ::AbstractArray{Vector{T}}, ion::BornIon{T})

Computes the local or nonlocal electrostatic potential(s) at the given observation point(s) ξ (Ξ). This function automatically locates the observation point(s).

The electrostatic potential is computed as the sum of the corresponding reaction field potential and the molecular potential.

Supported keyword arguments

See molpotential

Unit

$V = \frac{C}{F}$

Return type

T or Array{T}

Alias

espotential(domain::Symbol, ::Type{<: LocalityType}, ξ::Vector{T}, ::BornIon{T})espotential(domain::Symbol, ::Type{<: LocalityType}, Ξ::AbstractArray{Vector{T}}, ::BornIon{T})

Computes the electrostatic potential(s) for the given observation point(s) ξ (Ξ) and the given domain :Ω, :Σ, or :Γ.

espotential(ξ::Vector{T}, xie::XieTestModel{T})
espotential(Ξ::AbstractArray{Vector{T}}, xie::XieTestModel{T})

Computes the local or nonlocal electrostatic potential(s) at the given observation point(s) ξ (Ξ).

The electrostatic potential is computed as the sum of the corresponding reaction field potential and the molecular potential.

Supported keyword arguments

See molpotential

Unit

$V = \frac{C}{F}$

Return type

T or Array{T}

Alias

espotential(domain::Symbol, ξ::Vector{T}, xie::XieTestModel{T})espotential(domain::Symbol, Ξ::AbstractArray{Vector{T}}, xie::XieTestModel{T})

Computes the electrostatic potential(s) for the given observation point(s) ξ (Ξ) and the given domain :Ω, :Σ, or :Γ.

espotential(ξ::Vector{T}, bem::BEMResult{T})
espotential(Ξ::AbstractArray{Vector{T}}, bem::BEMResult{T})

Computes the local or nonlocal electrostatic potential(s) at the given observation point(s) ξ (Ξ). This function tries to automatically locate the observation point(s) using guess_domain.

The electrostatic potential is computed as the sum of the corresponding reaction field potential and the molecular potential.

Supported keyword arguments

• surface_margin::T = 1e-6 see guess_domain
• tolerance::T = 1e-10 see molpotential

Unit

$V = \frac{C}{F}$

Return type

T or Array{T}

Alias

espotential(domain::Symbol, ξ::Vector{T}, bem::BEMResult{T})espotential(domain::Symbol, Ξ::AbstractArray{Vector{T}}, bem::BEMResult{T})

Computes the electrostatic potential(s) for the given observation point(s) ξ (Ξ) and the given domain :Ω, :Σ, or :Γ.

molpotential(ξ::Vector{T}, ion::BornIon{T})
molpotential(Ξ::AbstractArray{Vector{T}}, ion::BornIon{T})

Computes the molecular potential(s) at the given observation point(s) ξ (Ξ).

Supported keyword arguments

• tolerance::T = 1e-10 minimum distance assumed between any observation point and point charge. Closer distances are replaced by this value.

Unit

$V = \frac{C}{F}$

Return type

T or Array{T}

molpotential(ξ::Vector{T}, xie::XieSphere{T})
molpotential(ξ::Vector{T}, xie::XieTestModel{T})
molpotential(Ξ::AbstractArray{Vector{T}}, xie::XieSphere{T})
molpotential(Ξ::AbstractArray{Vector{T}}, xie::XieTestModel{T})

Computes the molecular potential(s) at the given observation point(s) ξ (Ξ).

Supported keyword arguments

• tolerance::T = 1e-10 minimum distance assumed between any observation point and point charge. Closer distances are replaced by this value.

Unit

$V = \frac{C}{F}$

Return type

T or Array{T}

molpotential(ξ::Vector{T}, bem::BEMResult{T})
molpotential(Ξ::AbstractArray{Vector{T}}, bem::BEMResult{T})

Computes the molecular potential(s) at the given observation point(s) ξ (Ξ).

Supported keyword arguments

• tolerance::T = 1e-10 minimum distance assumed between any observation point and point charge. Closer distances are replaced by this value.

Unit

$V = \frac{C}{F}$

Return type

T or Array{T}

molpotential(ξ::Vector{T}, model::Model{T})
molpotential(Ξ::AbstractArray{Vector{T}}, model::Model{T})

Computes the molecular potential(s) at the given observation point(s) ξ (Ξ) for the given model.

Supported keyword arguments

• tolerance::T = 1e-10 minimum distance assumed between any observation point and point charge. Closer distances are replaced by this value.

Unit

$V = \frac{C}{F}$

Return type

T or Array{T}

rfpotential(::Type{<: LocalityType}, ξ::Vector{T}, ion::BornIon{T})
rfpotential(::Type{<: LocalityType}, Ξ::AbstractArray{Vector{T}}, ion::BornIon{T})

Computes the local or nonlocal reaction field potential(s) at the given observation point(s) ξ (Ξ). This function automatically locates the observation point(s).

Supported keyword arguments

See molpotential

Unit

$V = \frac{C}{F}$

Return type

T or Array{T}

Alias

rfpotential(domain::Symbol, ::Type{<: LocalityType}, ξ::Vector{T}, ::BornIon{T})rfpotential(domain::Symbol, ::Type{<: LocalityType}, Ξ::AbstractArray{Vector{T}}, ::BornIon{T})

Computes the reaction field potential(s) for the given observation point(s) ξ (Ξ) and the given domain :Ω, :Σ, or :Γ.

rfpotential(ξ::Vector{T}, xie::XieTestModel{T})
rfpotential(Ξ::AbstractArray{Vector{T}}, xie::XieTestModel{T})

Computes the local or nonlocal reaction field potential(s) at the given observation point(s) ξ (Ξ).

Supported keyword arguments

See molpotential

Unit

$V = \frac{C}{F}$

Return type

T or Array{T}

Alias

rfpotential(domain::Symbol, ξ::Vector{T}, xie::XieTestModel{T})rfpotential(domain::Symbol, Ξ::AbstractArray{Vector{T}}, xie::XieTestModel{T})

Computes the reaction field potential(s) for the given observation point(s) ξ (Ξ) and the given domain :Ω, :Σ, or :Γ.

rfpotential(ξ::Vector{T}, bem::BEMResult{T})
rfpotential(Ξ::AbstractArray{Vector{T}}, bem::BEMResult{T})

Computes the local or nonlocal reaction field potential(s) at the given observation point(s) ξ (Ξ). This function tries to automatically locate the observation point(s) using guess_domain.

Supported keyword arguments

• surface_margin::T = 1e-6 see guess_domain
• tolerance::T = 1e-10 see molpotential

Unit

$V = \frac{C}{F}$

Return type

T or Array{T}

Alias

rfpotential(domain::Symbol, ξ::Vector{T}, bem::BEMResult{T})rfpotential(domain::Symbol, Ξ::AbstractArray{Vector{T}}, bem::BEMResult{T})

Computes the reaction field potential(s) for the given observation point(s) ξ (Ξ) and the given domain :Ω, :Σ, or :Γ.

rfenergy(::Type{<: LocalityType}, ::BornIon{T})

Computes the local or nonlocal reaction field energy W*

\[W^* = ∫φ^* ρ \quad dΩ\]

where $φ^*$ is the reaction field and $ρ$ is the corresponding charge distribution.

Unit

$\frac{kJ}{mol}$

Return type

T

rfenergy(::XieTestModel{T})

Computes the local or nonlocal reaction field energy W*

\[W^* = ∫φ^* ρ \quad dΩ\]

where $φ^*$ is the reaction field and $ρ$ is the corresponding charge distribution.

Unit

$\frac{kJ}{mol}$

Return type

T

rfenergy(::BEMResult{T})

Computes the local or nonlocal reaction field energy W*

\[W^* = ∫φ^* ρ \quad dΩ\]

where $φ^*$ is the reaction field and $ρ$ is the corresponding charge distribution.

Unit

$\frac{kJ}{mol}$

Return type

T