From 233cdd9f80fb717c4e18869cd6e1a45aa0e81cc1 Mon Sep 17 00:00:00 2001
From: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de>
Date: Wed, 10 May 2023 17:09:11 +0200
Subject: [PATCH] add gnuplot to requirements for plots of FC reading

---
 AppImageBuilder.yml             |  3 ++-
 src/nmreval/io/fcbatchreader.py | 25 ++++++++++++++++++++++++-
 2 files changed, 26 insertions(+), 2 deletions(-)

diff --git a/AppImageBuilder.yml b/AppImageBuilder.yml
index 80b4572..fb8b178 100644
--- a/AppImageBuilder.yml
+++ b/AppImageBuilder.yml
@@ -41,6 +41,7 @@ AppDir:
 #      - zsync
 #      - hicolor-icon-theme
       - libatlas3-base
+      - gnuplot-nox
       - python3.9-minimal
       - python3-numpy
       - python3-scipy
@@ -70,7 +71,7 @@ AppDir:
       - usr/share/doc/*/README.*
       - usr/share/doc/*/changelog.*
       - usr/share/doc/*/NEWS.*
-      - usr/share/doc/*/TODO.}*
+      - usr/share/doc/*/TODO.*
   runtime:
     # if needed, apparently replaces hardcoded location with APPDIR location
     # path_mappings:
diff --git a/src/nmreval/io/fcbatchreader.py b/src/nmreval/io/fcbatchreader.py
index b3168cf..f221bfe 100644
--- a/src/nmreval/io/fcbatchreader.py
+++ b/src/nmreval/io/fcbatchreader.py
@@ -1,6 +1,8 @@
 from __future__ import annotations
 
 import pathlib
+import subprocess
+import tempfile
 
 # import matplotlib.pyplot as plt
 from scipy.optimize import curve_fit
@@ -178,6 +180,7 @@ class FCReader:
                 fit_path.mkdir(parents=True, exist_ok=True)
 
             if save_fig:
+                data_path = fname_no_ext.joinpath('data')
                 image_path = fname_no_ext.joinpath('png')
                 image_path.mkdir(parents=True, exist_ok=True)
 
@@ -209,7 +212,7 @@ class FCReader:
                     except KeyError:
                         self.f_params[k] = [new_entry]
 
-                if save_fits or save_fig:
+                if True: # save_fits or save_fig:
                     xplot = np.geomspace(v.x[0], v.x[-1], num=10*len(v.x))
                     yplot = FCReader.kww(xplot, *p0)
                     save_name = f'{filename.stem}_{k:011.2f}'.replace('.', 'p') + '.dat'
@@ -218,6 +221,26 @@ class FCReader:
                         np.savetxt(fit_path.joinpath(save_name), np.c_[xplot, yplot],
                                    header=header+'\t'.join([f'{p}+/-{err}' for p, err in zip(p0, perr)]))
 
+                    img_file = image_path.joinpath(save_name).with_suffix(".png")
+
+                    gnuplot_args = [
+                        'gnuplot',
+                        '-e',
+                        'set terminal png',
+                        f'set output "{img_file}"',
+                        f'set title "f = {k:.4g} Hz\n{p0[2]:.4g}(+/-{perr[2]:.4g}) beta: {p0[3]:.4g}(+/-{perr[3]:.4g})"',
+                        'set xlabel "t / s"',
+                        'set logscale x',
+                        'set format x "10^{{%L}}"',
+                        'set ylabel "M"',
+                        'set key off',
+                        f'plot "{data_path.joinpath(save_name)}" with points pointtype 5, "{fit_path.joinpath(save_name)}" with lines',
+                    ]
+
+                    print(gnuplot_args)
+
+                    subprocess.Popen(gnuplot_args)
+
                     # if save_fig:
                     #     fig, ax = plt.subplots()
                     #     ax.set_xlabel('t / s')