Merge pull request #13 from MineralsCloud:DimensionalData

Return `DimArray` instead of `DataFrame` in `read_f_tv` & `read_f_tp`

Project.toml

@@ -6,10 +6,11 @@ version = "0.1.2-DEV"
 [deps]
 CSV = "336ed68f-0bac-5ca0-87d4-7b16caf5d00b"
 CondaPkg = "992eb4ea-22a4-4c89-a5bb-47a3300528ab"
-DataFrames = "a93c6f00-e57d-5684-b7b6-d8193f3e46c0"
+DimensionalData = "0703355e-b756-11e9-17c0-8b28908087d0"
 PythonCall = "6099a3de-0909-46bc-b1f4-468b9a2dfc0d"
 PythonCallHelpers = "82926614-86f1-43a3-92dc-771be2bbc0fa"
 RecipesBase = "3cdcf5f2-1ef4-517c-9805-6587b60abb01"
+Tables = "bd369af6-aec1-5ad0-b16a-f7cc5008161c"
 
 [compat]
 CondaPkg = "0.2"

src/PyQHA.jl

@@ -25,6 +25,7 @@ function __init__()
     end
 end
 
+include("data.jl")
 include("Settings.jl")
 include("Calculators.jl")
 include("io.jl")

src/data.jl

@@ -0,0 +1,16 @@
+using DimensionalData: DimensionalData, Dimensions, DimArray, @dim
+
+export Temperature, Volume, Pressure, FreeEnergy
+
+@dim Temperature "Temperature"
+@dim Volume "Volume"
+@dim Pressure "Pressure"
+
+FreeEnergy(data::AbstractMatrix, temperature::Temperature, pressure::Pressure) =
+    DimArray(data, (temperature, pressure); name="free energy")
+FreeEnergy(data::AbstractMatrix, pressure::Pressure, temperature::Temperature) =
+    DimArray(data, (pressure, temperature); name="free energy")
+FreeEnergy(data::AbstractMatrix, temperature::Temperature, volume::Volume) =
+    DimArray(data, (temperature, volume); name="free energy")
+FreeEnergy(data::AbstractMatrix, volume::Volume, temperature::Temperature) =
+    DimArray(data, (volume, temperature); name="free energy")

src/io.jl

@@ -1,16 +1,22 @@
 using CSV: File
-using DataFrames: DataFrame
+using Tables: matrix
 
 export read_f_tv, read_f_tp
 
 function read_f_tv(path)
-    file = File(path; delim=" ", header=1, ignorerepeated=true)
-    return DataFrame(file)
+    file = File(path; delim=" ", header=false, ignorerepeated=true)
+    rawdata = matrix(file)
+    volumes = Volume(rawdata[1, 2:end])
+    temperatures = Temperature(map(Base.Fix1(parse, Float64), rawdata[2:end, 1]))
+    return DimArray(rawdata[2:end, 2:end], (temperatures, volumes))
 end
 
 function read_f_tp(path)
-    file = File(path; delim=" ", header=1, ignorerepeated=true)
-    return DataFrame(file)
+    file = File(path; delim=" ", header=false, ignorerepeated=true)
+    rawdata = matrix(file)
+    pressures = Pressure(rawdata[1, 2:end])
+    temperatures = Temperature(map(Base.Fix1(parse, Float64), rawdata[2:end, 1]))
+    return DimArray(rawdata[2:end, 2:end], (temperatures, pressures))
 end
 
 function save_x_tp(df, t, desired_pressures_gpa, p_sample_gpa, outfile_name)

src/recipes.jl

@@ -41,3 +41,38 @@ using RecipesBase: @recipe, @userplot, @series
         end
     end
 end
+
+@userplot TempPressPlot
+@recipe function f(plot::TempPressPlot)
+    # See http://juliaplots.org/RecipesBase.jl/stable/types/#User-Recipes-2
+    path = first(plot.args)
+    rawdata = read_f_tp(path)
+    pressures = map(Base.Fix1(parse, Float64), names(rawdata)[2:end])
+    r = length(plot.args) == 2 ? plot.args[end] : range(1; stop=size(rawdata, 1), length=5)
+    r = convert(StepRange{Int64,Int64}, r)
+    temperatures = collect(rawdata[r, 1])
+    data = (collect(values(row)) for row in eachrow(rawdata[r, 2:end]))
+    size --> (800, 500)
+    markersize --> 2
+    markerstrokecolor --> :auto
+    markerstrokewidth --> 0
+    xlims --> extrema(pressures)
+    xguide --> "pressures"
+    guidefontsize --> 11
+    tickfontsize --> 9
+    legendfontsize --> 9
+    legend_foreground_color --> nothing
+    legend_position --> :top
+    frame --> :box
+    margin --> (1.3, :mm)
+    palette --> :tab20
+    grid --> nothing
+    for (temperature, datum) in Iterators.reverse(zip(temperatures, data))
+        @series begin
+            seriestype --> :path
+            z_order --> :back
+            label --> "T=" * string(temperature) * " K"
+            pressures, datum
+        end
+    end
+end