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Merge pull request #32 from MineralsCloud/feature/iterable
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Solve issue #31
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@singularitti
singularitti authored Sep 27, 2019
2 parents e58654a + 921e68f commit 86eb3af
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Showing 3 changed files with 67 additions and 73 deletions.
66 changes: 30 additions & 36 deletions src/Collections.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -304,7 +304,7 @@ apply(form::EnergyForm, eos::EquationOfState) = v -> apply(form, eos, v)
Return the energy of a `Murnaghan` equation of state on volume `v`.
"""
function apply(::EnergyForm, eos::Murnaghan, v::Real)
v0, b0, bp0, e0 = collect(eos)
v0, b0, bp0, e0 = fieldvalues(eos)

x = bp0 - 1
y = (v0 / v)^bp0
Expand All @@ -316,7 +316,7 @@ end
Return the energy of a `BirchMurnaghan2nd` equation of state on volume `v`.
"""
function apply(::EnergyForm, eos::BirchMurnaghan2nd, v::Real)
v0, b0, e0 = collect(eos)
v0, b0, e0 = fieldvalues(eos)

f = (cbrt(v0 / v)^2 - 1) / 2
return e0 + 9 / 2 * b0 * v0 * f^2
Expand All @@ -327,7 +327,7 @@ end
Return the energy of a `BirchMurnaghan3rd` equation of state on volume `v`.
"""
function apply(::EnergyForm, eos::BirchMurnaghan3rd, v::Real)
v0, b0, bp0, e0 = collect(eos)
v0, b0, bp0, e0 = fieldvalues(eos)

eta = cbrt(v0 / v)
xi = eta^2 - 1
Expand All @@ -339,7 +339,7 @@ end
Return the energy of a `BirchMurnaghan4th` equation of state on volume `v`.
"""
function apply(::EnergyForm, eos::BirchMurnaghan4th, v::Real)
v0, b0, bp0, bpp0, e0 = collect(eos)
v0, b0, bp0, bpp0, e0 = fieldvalues(eos)

f = (cbrt(v0 / v)^2 - 1) / 2
h = b0 * bpp0 + bp0^2
Expand All @@ -351,7 +351,7 @@ end
Return the energy of a `PoirierTarantola2nd` equation of state on volume `v`.
"""
function apply(::EnergyForm, eos::PoirierTarantola2nd, v::Real)
v0, b0, e0 = collect(eos)
v0, b0, e0 = fieldvalues(eos)

return e0 + b0 / 2 * v0 * log(v / v0)^(2 / 3)
end
Expand All @@ -361,7 +361,7 @@ end
Return the energy of a `PoirierTarantola3rd` equation of state on volume `v`.
"""
function apply(::EnergyForm, eos::PoirierTarantola3rd, v::Real)
v0, b0, bp0, e0 = collect(eos)
v0, b0, bp0, e0 = fieldvalues(eos)

x = cbrt(v / v0)
xi = -3 * log(x)
Expand All @@ -373,7 +373,7 @@ end
Return the energy of a `PoirierTarantola4th` equation of state on volume `v`.
"""
function apply(::EnergyForm, eos::PoirierTarantola4th, v::Real)
v0, b0, bp0, bpp0, e0 = collect(eos)
v0, b0, bp0, bpp0, e0 = fieldvalues(eos)

x = cbrt(v / v0)
xi = log(x)
Expand All @@ -386,7 +386,7 @@ end
Return the energy of a `Vinet` equation of state on volume `v`.
"""
function apply(::EnergyForm, eos::Vinet, v::Real)
v0, b0, bp0, e0 = collect(eos)
v0, b0, bp0, e0 = fieldvalues(eos)

x = cbrt(v / v0)
xi = 3 / 2 * (bp0 - 1)
Expand All @@ -398,7 +398,7 @@ end
Return the energy of a `AntonSchmidt` equation of state on volume `v`.
"""
function apply(::EnergyForm, eos::AntonSchmidt, v::Real)
v0, β, n, e∞ = collect(eos)
v0, β, n, e∞ = fieldvalues(eos)

x = v / v0
η = n + 1
Expand Down Expand Up @@ -442,7 +442,7 @@ apply(::PressureForm, eos::EquationOfState) = v -> apply(PressureForm(), eos, v)
Return the pressure of a `Murnaghan` equation of state on volume `v`.
"""
function apply(::PressureForm, eos::Murnaghan, v::Real)
v0, b0, bp0 = collect(eos)
v0, b0, bp0 = fieldvalues(eos)

return b0 / bp0 * ((v0 / v)^bp0 - 1)
end
Expand All @@ -452,7 +452,7 @@ end
Return the pressure of a `BirchMurnaghan2nd` equation of state on volume `v`.
"""
function apply(::PressureForm, eos::BirchMurnaghan2nd, v::Real)
v0, b0 = collect(eos)
v0, b0 = fieldvalues(eos)

f = ((v0 / v)^(2 / 3) - 1) / 2
return 3b0 * f * (1 + 2f)^(5 / 2)
Expand All @@ -463,7 +463,7 @@ end
Return the pressure of a `BirchMurnaghan3rd` equation of state on volume `v`.
"""
function apply(::PressureForm, eos::BirchMurnaghan3rd, v::Real)
v0, b0, bp0 = collect(eos)
v0, b0, bp0 = fieldvalues(eos)

eta = (v0 / v)^(1 / 3)
return 3 / 2 * b0 * (eta^7 - eta^5) * (1 + 3 / 4 * (bp0 - 4) * (eta^2 - 1))
Expand All @@ -474,7 +474,7 @@ end
Return the pressure of a `BirchMurnaghan4th` equation of state on volume `v`.
"""
function apply(::PressureForm, eos::BirchMurnaghan4th, v::Real)
v0, b0, bp0, bpp0 = collect(eos)
v0, b0, bp0, bpp0 = fieldvalues(eos)

f = ((v0 / v)^(2 / 3) - 1) / 2
h = b0 * bpp0 + bp0^2
Expand All @@ -486,7 +486,7 @@ end
Return the pressure of a `PoirierTarantola2nd` equation of state on volume `v`.
"""
function apply(::PressureForm, eos::PoirierTarantola2nd, v::Real)
v0, b0 = collect(eos)
v0, b0 = fieldvalues(eos)

x = (v / v0)^(1 / 3)
return -b0 / x * log(x)
Expand All @@ -497,7 +497,7 @@ end
Return the pressure of a `PoirierTarantola3rd` equation of state on volume `v`.
"""
function apply(::PressureForm, eos::PoirierTarantola3rd, v::Real)
v0, b0, bp0 = collect(eos)
v0, b0, bp0 = fieldvalues(eos)

x = v / v0
xi = log(x)
Expand All @@ -509,7 +509,7 @@ end
Return the pressure of a `PoirierTarantola4th` equation of state on volume `v`.
"""
function apply(::PressureForm, eos::PoirierTarantola4th, v::Real)
v0, b0, bp0, bpp0 = collect(eos)
v0, b0, bp0, bpp0 = fieldvalues(eos)

x = (v / v0)^(1 / 3)
xi = log(x)
Expand All @@ -522,7 +522,7 @@ end
Return the pressure of a `Vinet` equation of state on volume `v`.
"""
function apply(::PressureForm, eos::Vinet, v::Real)
v0, b0, bp0 = collect(eos)
v0, b0, bp0 = fieldvalues(eos)

x = (v / v0)^(1 / 3)
xi = 3 / 2 * (bp0 - 1)
Expand All @@ -534,7 +534,7 @@ end
Return the pressure of a `AntonSchmidt` equation of state on volume `v`.
"""
function apply(::PressureForm, eos::AntonSchmidt, v::Real)
v0, β, n = collect(eos)
v0, β, n = fieldvalues(eos)

x = v / v0
return -β * x^n * log(x)
Expand All @@ -545,7 +545,7 @@ end
Return the pressure of a `BreenanStacey` equation of state on volume `v`.
"""
function apply(::PressureForm, eos::BreenanStacey, v::Real)
v0, b0, γ0 = collect(eos)
v0, b0, γ0 = fieldvalues(eos)

x = v0 / v
return b0 / 2 / γ0 * x^(4 / 3) * (exp(2γ0 * (1 - x)) - 1)
Expand Down Expand Up @@ -588,7 +588,7 @@ apply(::BulkModulusForm, eos::EquationOfState) = v -> apply(BulkModulusForm(), e
Return the bulk modulus of a `BirchMurnaghan2nd` equation of state on volume `v`.
"""
function apply(::BulkModulusForm, eos::BirchMurnaghan2nd, v::Real)
v0, b0 = collect(eos)
v0, b0 = fieldvalues(eos)

f = ((v0 / v)^(2 / 3) - 1) / 2
return b0 * (7f + 1) * (2f + 1)^(5 / 2)
Expand All @@ -599,7 +599,7 @@ end
Return the bulk modulus of a `BirchMurnaghan3rd` equation of state on volume `v`.
"""
function apply(::BulkModulusForm, eos::BirchMurnaghan3rd, v::Real)
v0, b0, bp0 = collect(eos)
v0, b0, bp0 = fieldvalues(eos)

f = ((v0 / v)^(2 / 3) - 1) / 2
return b0 / 2 * (2f + 1)^(5 / 2) * ((27 * f^2 + 6f) * (bp0 - 4) - 4f + 2)
Expand All @@ -610,7 +610,7 @@ end
Return the bulk modulus of a `BirchMurnaghan4th` equation of state on volume `v`.
"""
function apply(::BulkModulusForm, eos::BirchMurnaghan4th, v::Real)
v0, b0, bp0, bpp0 = collect(eos)
v0, b0, bp0, bpp0 = fieldvalues(eos)

f = ((v0 / v)^(2 / 3) - 1) / 2
h = b0 * bpp0 + bp0^2
Expand All @@ -623,7 +623,7 @@ end
Return the bulk modulus of a `PoirierTarantola2nd` equation of state on volume `v`.
"""
function apply(::BulkModulusForm, eos::PoirierTarantola2nd, v::Real)
v0, b0 = collect(eos)
v0, b0 = fieldvalues(eos)

x = (v / v0)^(1 / 3)
return b0 / x * (1 - log(x))
Expand All @@ -634,7 +634,7 @@ end
Return the bulk modulus of a `PoirierTarantola3rd` equation of state on volume `v`.
"""
function apply(::BulkModulusForm, eos::PoirierTarantola3rd, v::Real)
v0, b0, bp0 = collect(eos)
v0, b0, bp0 = fieldvalues(eos)

x = v / v0
xi = log(x)
Expand All @@ -646,7 +646,7 @@ end
Return the bulk modulus of a `PoirierTarantola4th` equation of state on volume `v`.
"""
function apply(::BulkModulusForm, eos::PoirierTarantola4th, v::Real)
v0, b0, bp0, bpp0 = collect(eos)
v0, b0, bp0, bpp0 = fieldvalues(eos)

x = (v / v0)^(1 / 3)
xi = log(x)
Expand All @@ -660,7 +660,7 @@ end
Return the bulk modulus of a `Vinet` equation of state on volume `v`.
"""
function apply(::BulkModulusForm, eos::Vinet, v::Real)
v0, b0, bp0 = collect(eos)
v0, b0, bp0 = fieldvalues(eos)

x = (v / v0)^(1 / 3)
xi = 3 / 2 * (bp0 - 1)
Expand All @@ -672,7 +672,7 @@ end
Return the bulk modulus of a `AntonSchmidt` equation of state on volume `v`.
"""
function apply(::BulkModulusForm, eos::AntonSchmidt, v::Real)
v0, β, n = collect(eos)
v0, β, n = fieldvalues(eos)

x = v / v0
return β * x^n * (1 + n * log(x))
Expand All @@ -698,16 +698,10 @@ for E in nonabstract(EquationOfState)
end)
end

Base.iterate(eos::EquationOfState) = getfield(eos, 1), 2
function Base.iterate(eos::EquationOfState, state::Integer)
state > length(eos) && return nothing
return getfield(eos, state), state + 1
end # function Base.iterate
Base.length(eos::EquationOfState) = nfields(eos)
Base.size(eos::EquationOfState) = (length(eos),)
Base.eltype(::Type{<:EquationOfState{T}}) where {T} = T
# This is a helper function and should not be exported.
fieldvalues(eos::EquationOfState) = [getfield(eos, i) for i in 1:nfields(eos)]

Base.isapprox(a::T, b::T; kwargs...) where {T<:EquationOfState} = isapprox(collect(a), collect(b); kwargs...)
Base.eltype(::Type{<:EquationOfState{T}}) where {T} = T
# Base.getindex(eos::PolynomialEquationOfState{T,N}, index::Int64) where {T,N} = getindex(eos.data, index)
# =============================== Miscellaneous ============================== #

Expand Down
2 changes: 1 addition & 1 deletion src/NonlinearFitting.jl
View file
Original file line number Diff line number Diff line change
Expand Up @@ -42,7 +42,7 @@ function lsqfit(
T = promote_type(eltype(eos), eltype(xdata), eltype(ydata), Float64)
P = Collections.similar_type(E, T)
model(x, p) = map(apply(form, P(p...)), x)
fitted = curve_fit(model, T.(xdata), T.(ydata), T.(collect(eos)); kwargs...)
fitted = curve_fit(model, T.(xdata), T.(ydata), T.(Collections.fieldvalues(eos)); kwargs...)
return debug ? fitted : P(fitted.param...)
end # function lsqfit

Expand Down
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