diff --git a/AppImageBuilder.yml b/AppImageBuilder.yml index fb2f22f..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 diff --git a/src/nmreval/io/fcbatchreader.py b/src/nmreval/io/fcbatchreader.py index b3168cf..f67a661 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 @@ -9,6 +11,7 @@ import numpy as np from nmreval.data.points import Points from nmreval.io.asciireader import AsciiReader from nmreval.io.hdfreader import HdfReader +from nmreval.lib.logger import logger from nmreval.utils.utils import get_temperature, roundrobin @@ -54,7 +57,7 @@ class FCReader: _temp = self._read_from_dir(filename) else: - raise TypeError + raise TypeError(f'{filename} is of unknown type') if not _temp: raise OSError(-666, f'No magnetization found for {filename.name}.', filename.name) @@ -178,6 +181,7 @@ 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) @@ -218,16 +222,34 @@ 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)])) - # if save_fig: - # fig, ax = plt.subplots() - # ax.set_xlabel('t / s') - # ax.set_ylabel('M') - # axheader = f'T1: {p0[2]:.4g}(+/-{perr[2]:.4g}) beta: {p0[3]:.4g}(+/-{perr[3]:.4g})' - # ax.set_title(f'f = {k:.4g} Hz\n{axheader}') - # ax.semilogx(v.x, v.y, 'o') - # ax.semilogx(xplot, yplot, '-') - # fig.savefig(image_path.joinpath(save_name).with_suffix('.png')) - # plt.close(fig) + if save_fig: + img_file = image_path.joinpath(save_name).with_suffix(".png") + + gnuplot_args = [ + '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;', + ] + + try: + proc = subprocess.Popen( + ['gnuplot', '-p'], + shell=True, + stdin=subprocess.PIPE, + encoding='utf8', + ) + for args in gnuplot_args: + proc.stdin.write(args) + proc.stdin.write('quit\n') + proc.stdin.flush() + except Exception as e: + logger.error(f'saving image {save_name} failed', e) freqs = np.asanyarray(freqs) params = np.asanyarray(params)