Merge pull request #12 from MineralsCloud:FreeEnergyTempVolPlot

Implement `FreeEnergyTempVolPlot` in src/recipes.jl

Project.toml

@@ -9,6 +9,7 @@ CondaPkg = "992eb4ea-22a4-4c89-a5bb-47a3300528ab"
 DataFrames = "a93c6f00-e57d-5684-b7b6-d8193f3e46c0"
 PythonCall = "6099a3de-0909-46bc-b1f4-468b9a2dfc0d"
 PythonCallHelpers = "82926614-86f1-43a3-92dc-771be2bbc0fa"
+RecipesBase = "3cdcf5f2-1ef4-517c-9805-6587b60abb01"
 
 [compat]
 CondaPkg = "0.2"

src/PyQHA.jl

@@ -31,5 +31,6 @@ include("io.jl")
 include("run.jl")
 include("plot.jl")
 include("convert.jl")
+include("recipes.jl")
 
 end

src/recipes.jl

@@ -0,0 +1,43 @@
+using RecipesBase: @recipe, @userplot, @series
+
+@userplot FreeEnergyTempVolPlot
+@recipe function f(plot::FreeEnergyTempVolPlot)
+    # See http://juliaplots.org/RecipesBase.jl/stable/types/#User-Recipes-2
+    path = first(plot.args)
+    data = read_f_tv(path)
+    volumes = map(Base.Fix1(parse, Float64), names(data)[2:end])
+    r = length(plot.args) == 2 ? plot.args[end] : range(1; stop=size(data, 1), length=5)
+    r = convert(StepRange{Int64,Int64}, r)
+    temperatures = collect(data[r, 1])
+    free_energies = collect(collect(values(row)) for row in eachrow(data[r, 2:end]))
+    size --> (600, 400)
+    markersize --> 2
+    markerstrokecolor --> :auto
+    markerstrokewidth --> 0
+    xlims --> extrema(volumes)
+    xguide --> "volumes"
+    yguide --> "free energy"
+    guidefontsize --> 10
+    tickfontsize --> 8
+    legendfontsize --> 8
+    legend_foreground_color --> nothing
+    legend_position --> :top
+    frame --> :box
+    palette --> :tab20
+    grid --> nothing
+    for (temperature, free_energy) in Iterators.reverse(zip(temperatures, free_energies))
+        @series begin
+            seriestype --> :path
+            z_order --> :back
+            label --> "T=" * string(temperature) * " K"
+            volumes, free_energy
+        end
+        index = argmin(free_energy)
+        @series begin
+            seriestype --> :scatter
+            label := ""
+            # @show [volumes[index]], [free_energy[index]]
+            [volumes[index]], [free_energy[index]]
+        end
+    end
+end