improved xfit, yfit for invert and expfit

ext/gui_ext.jl

@@ -72,9 +72,8 @@ function Makie.plot!(fig::Union{Makie.Figure,Makie.GridPosition}, res::expfit_st
     end
 
     for (i, r) in enumerate(res)
-        xfit = collect(range(0, 1.1 * maximum(r.x), 500))
         scatter!(ax, r.x, r.y, markersize=markersize, label= r.title )
-        lines!(ax, xfit, mexp(r.seq, r.u, xfit), label=getfield(r, normeq == true ? :eqn : :eq))
+        lines!(ax, r.xfit, r.yfit, label=getfield(r, normeq == true ? :eqn : :eq))
     end
 
     axislegend(ax, position=(res[1].seq == IR ? :rb : :rt), nbanks=2)
@@ -119,7 +118,7 @@ function Makie.plot(res_mat::AbstractVecOrMat{NMRInversions.inv_out_1D}; selecti
     linkxaxes!(ax1, ax3)
 
     for r in res_mat
-        draw_on_axes(ax1, ax2,ax3, r, selections = selections)
+        draw_on_axes(ax1, ax2, ax3, r, selections = selections)
     end
 
     return fig
@@ -196,11 +195,14 @@ function draw_on_axes(ax1, ax2, ax3, res::NMRInversions.inv_out_1D; selections =
 
     c = length(ax2.scene.plots)
 
-    scatter!(ax1, res.x, res.y, colormap=:tab10, colorrange=(1, 10), color=c)
+    scatter!(ax1, res.x, real.(res.y), colormap=:tab10, colorrange=(1, 10), color=c)
     lines!(ax1, res.xfit, res.yfit, colormap=:tab10, colorrange=(1, 10), color=c)
     lines!(ax2, res.X, res.f, colormap=:tab10, colorrange=(1, 10), color=c)
-    scatter!(ax3, res.x, res.r, colormap=:tab10, colorrange=(1, 10), color=c)
-    lines!(ax3, res.x, res.r, colormap=:tab10, colorrange=(1, 10), color=c)
+    if length(res.x) == length(res.r)
+        scatter!(ax3, res.x, res.r, colormap=:tab10, colorrange=(1, 10), color=c)
+        lines!(ax3, res.x, res.r, colormap=:tab10, colorrange=(1, 10), color=c)
+    end
+
 
     if selections
 

src/exp_fits.jl

@@ -149,10 +149,13 @@ function expfit(
     # Calculate the residuals
     r = mexp(seq, u, x) - y
 
+    xfit = exp10.(range(log10(1e-8), log10(1.1 * maximum(x)), 512))
+    yfit = mexp(seq, u, xfit)
+
     if length(u0) == 2
-        return expfit_struct(seq, x, y, u, u0, r, eq, eq, "")
+        return expfit_struct(seq, x, y, xfit, yfit, u, u0, r, eq, eq, "")
     else
-        return expfit_struct(seq, x, y, u, u0, r, eq, eqn, "")
+        return expfit_struct(seq, x, y, xfit, yfit, u, u0, r, eq, eqn, "")
     end
 
 end
@@ -166,8 +169,9 @@ Arguments:
 
 - `n` : Integer specifying the number of exponential terms.
 - `data` : `input1D` structure containing the data to be fitted.
+
 """
-function expfit(n::Union{Int, Vector{<:Real}}, res::NMRInversions.input1D; kwargs...)
-    return expfit(n, res.seq, res.x, res.y; kwargs...)
+function expfit(n::Union{Int, Vector{<:Real}}, data::NMRInversions.input1D; kwargs...)
+    return expfit(n, data.seq, data.x, data.y; kwargs...)
 end
 

src/inversion_functions.jl

@@ -69,10 +69,10 @@ function invert(seq::Type{<:pulse_sequence1D}, x::AbstractArray, y::Vector;
 
     else
         error("alpha must be a real number or a smoothing_optimizer type.")
-
+ 
     end
 
-    x_fit = collect(range(0, x[end] + 0.1 * x[end], 128))
+    x_fit = exp10.(range(log10(1e-8), log10(1.1 * x[end]), 512))
     y_fit = create_kernel(seq, x_fit, X) * f
 
     isreal(y) ? SNR = NaN : SNR = calc_snr(y)

src/types.jl

@@ -283,6 +283,8 @@ The fields are as follows:
 - `seq`: The pulse sequence
 - `x` : The x acquisition values (e.g. time for relaxation or b-factor for diffusion).
 - `y` : The y acquisition values.
+- `xfit` : An array with fitted x values (for plotting purposes).
+- `yfit` : An array with fitted y values (for plotting purposes).
 - `u` : The fitted parameters for the `mexp` function.
 - `u0` : The initial parameters for the `mexp` function.
 - `r` : The residuals.
@@ -295,6 +297,8 @@ mutable struct expfit_struct
     seq::Type{<:NMRInversions.pulse_sequence1D}
     x::Vector
     y::Vector
+    xfit::Vector
+    yfit::Vector
     u::Vector
     u0::Vector
     r::Vector