removed __name__ == __main__

nmreval/data/points.py

@@ -14,10 +14,6 @@ from ..utils import NUMBER_RE
 
 PointLike = TypeVar('PointLike', bound='Points')
 
-"""
-This is a test for all and everything
-"""
-
 
 class Points:
     """
@@ -514,11 +510,19 @@ class Points:
 
         return self
 
-    def cut(self, *limits):
+    def cut(self, low_lim=None, high_lim=None):
-        if len(limits) != 2:
+        """
+        Cut
+        Args:
+            low_lim:
+            high_lim:
+
+        Returns:
+
+        """
+        if low_lim is None and high_lim is None:
             raise ValueError('Two arguments are needed')
 
-        low_lim, high_lim = limits
         if low_lim is None:
             low_lim = np.min(self._x)
 

nmreval/distributions/base.py

@@ -1,10 +1,9 @@
 import abc
 from typing import Any, Union
 
-
 import numpy as np
 
-from nmreval.lib.utils import ArrayLike
+from ..lib.utils import ArrayLike
 
 
 class Distribution(abc.ABC):

nmreval/distributions/coledavidson.py

@@ -163,19 +163,3 @@ class ColeDavidson(Distribution):
 
         """
         return gammaincc(gamma, t / tau)
-
-
-if __name__ == '__main__':
-    import matplotlib.pyplot as plt
-
-    x = np.logspace(-3, 3, num=61)
-
-    fig, ax = plt.subplots(2, 2)
-
-    for g in [0.4, 0.6, 0.8]:
-        ax[0, 0].loglog(x, ColeDavidson.distribution(x, 1, g))
-        ax[0, 1].semilogx(x, ColeDavidson.correlation(x, 1, g))
-        ax[1, 0].loglog(x, ColeDavidson.specdens(x, 1, g))
-        gr = ax[1, 1].loglog(x, ColeDavidson.susceptibility(x, 1, g).imag)
-        ax[1, 1].loglog(x, ColeDavidson.susceptibility(x, 1, g).real, '--', color=gr[0].get_color())
-    plt.show()

nmreval/distributions/energy.py

@@ -97,28 +97,3 @@ class EnergyBarriers(Distribution):
     @staticmethod
     def max(*args):
         return args[1] * np.exp(args[2] / (kB * args[0]))
-
-
-if __name__ == '__main__':
-    import matplotlib.pyplot as plt
-
-    x = np.logspace(-12, 12, num=601)
-
-    fig, ax = plt.subplots(2, 2)
-    ax[0, 0].set_title('Distribution')
-    ax[0, 1].set_title('Correlation func.')
-    ax[1, 0].set_title('Spectral density')
-    ax[1, 1].set_title('Susceptibility')
-
-    p = [1e-12, 0.3, 0.02]
-
-    for a in [100, 150, 300]:
-        ax[0, 0].semilogx(x, EnergyBarriers.distribution(x, a, *p))
-        ax[0, 1].semilogx(x, EnergyBarriers.correlation(x, a, *p))
-        ax[1, 0].loglog(x, EnergyBarriers.specdens(x, a, *p))
-        g = ax[1, 1].loglog(x, -EnergyBarriers.susceptibility(x, a, *p).imag)
-        ax[1, 1].loglog(x, EnergyBarriers.susceptibility(x, a, *p).real, '--', color=g[0].get_color())
-
-    fig.tight_layout()
-
-    plt.show()

nmreval/distributions/intermolecular.py

@@ -81,19 +81,3 @@ class FFHS(Distribution):
 #         ret_val = np.array([simps(integrand(logaxis, o), logaxis) for o in omega])
 #
 #         return ret_val
-
-
-if __name__ == '__main__':
-    import matplotlib.pyplot as plt
-
-    x = np.logspace(-3, 3, num=61)
-
-    fig, ax = plt.subplots(2, 2)
-
-    ax[0, 0].loglog(x, FFHS.distribution(x, 1))
-    ax[0, 1].semilogx(x, FFHS.correlation(x, 1))
-    ax[1, 0].loglog(x, FFHS.specdens(x, 1))
-    ax[1, 1].loglog(x, FFHS.susceptibility(x, 1).real,
-                    x, -FFHS.susceptibility(x, 1).imag)
-    fig.tight_layout()
-    plt.show()

nmreval/distributions/kww.py

@@ -2,8 +2,8 @@ import numpy as np
 from scipy.interpolate import interp1d
 from scipy.special import gamma
 
-from nmreval.lib.decorator import adjust_dims
 from .base import Distribution
+from ..lib.decorator import adjust_dims
 from ..math.kww import kww_cos, kww_sin
 from ..utils.constants import Eu
 
@@ -61,25 +61,3 @@ class KWW(Distribution):
     @staticmethod
     def max(tau, beta):
         return (1.7851 - 0.87052*beta - 0.028836*beta**2 + 0.11391*beta**3) * tau
-
-
-if __name__ == '__main__':
-    import matplotlib.pyplot as plt
-
-    x = np.logspace(-3, 3, num=61)
-
-    fig, ax = plt.subplots(2, 2)
-    ax[0, 0].set_title('Distribution')
-    ax[0, 1].set_title('Correlation func.')
-    ax[1, 0].set_title('Spectral density')
-    ax[1, 1].set_title('Susceptibility')
-
-    for g in [0.3, 0.5, 0.7, 0.9]:
-        ax[0, 0].semilogx(x, KWW.distribution(x, 1, g))
-        ax[0, 1].semilogx(x, KWW.correlation(x, 1, g))
-        ax[1, 0].loglog(x, KWW.specdens(x, 1, g))
-        a = ax[1, 1].loglog(x, KWW.susceptibility(x, 1, g).imag)
-        ax[1, 1].loglog(x, KWW.susceptibility(x, 1, g).real, '--', color=a[0].get_color())
-
-    fig.tight_layout()
-    plt.show()

nmreval/distributions/loggaussian.py

@@ -3,7 +3,7 @@ from itertools import product
 
 import numpy as np
 
-from nmreval.lib.decorator import adjust_dims
+from ..lib.decorator import adjust_dims
 
 try:
     from scipy.integrate import simpson
@@ -122,19 +122,3 @@ def _integrand_freq_real_low(u, omega, tau, sigma):
 def _integrand_freq_real_high(u, omega, tau, sigma):
     uu = np.exp(-2*u)
     return LogGaussian.distribution(np.exp(u), tau, sigma) * uu / (uu + omega**2)
-
-
-if __name__ == '__main__':
-    import matplotlib.pyplot as plt
-
-    x = np.logspace(-3, 3, num=61)
-
-    fig, ax = plt.subplots(2, 2)
-
-    for g in [1, 2, 5]:
-        ax[0, 0].loglog(x, LogGaussian.distribution(x, 1, g))
-        ax[0, 1].semilogx(x, LogGaussian.correlation(x, 1, g))
-        ax[1, 0].loglog(x, LogGaussian.specdens(1, x, g))
-        gr = ax[1, 1].loglog(x, -LogGaussian.susceptibility(x, 1, g).imag)
-        ax[1, 1].loglog(x, LogGaussian.susceptibility(x, 1, g).real, '--', color=gr[0].get_color())
-    plt.show()

nmreval/gui_qt/data/container.py

@@ -49,7 +49,7 @@ class ExperimentContainer(QtCore.QObject):
         try:
             return self._data[item]
         except KeyError:
-            raise KeyError('Unknown key %s' % str(item))
+            raise KeyError('Unknown key %s' % str(item)) from None
 
     def __del__(self):
         del self._data
@@ -65,13 +65,23 @@ class ExperimentContainer(QtCore.QObject):
 
     def copy(self, full: bool = False):
         if full:
+            # pen_dict = {
+            #     'symbol': self.plot_real.symbol,
+            #     'symbolcolor': self.plot_real.symbolcolor,
+            #     'symbolsize': self.plot_real.symbolsize,
+            #     'linestyle': self.plot_real.linestyle,
+            #     'linecolor': self.plot_real.linecolor,
+            #     'linewidth': self.plot_real.linewidth,
+            # }
+
             new_data = type(self)(str(self.id), self._data.copy(), manager=self._manager)
             new_data.mode = self.mode
 
-            for src, dest in [(self.plot_real, new_data.plot_real), (self.plot_imag, new_data.plot_imag)]:
+            # if self.plot_imag is not None:
-                if src is not None:
+            #     new_data.plot_imag.set_symbol(symbol=self.plot_imag.symbol, size=self.plot_imag.symbolsize,
-                    dest.set_symbol(symbol=src.symbol, size=src.symbolsize, color=src.symbolcolor)
+            #                                   color=self.plot_imag.symbolcolor)
-                    dest.set_line(style=src.linestyle, width=src.linewidth, color=src.linecolor)
+            #     new_data.plot_imag.set_line(style=self.plot_imag.linestyle, width=self.plot_imag.linewidth,
+            #                                 color=self.plot_imag.linecolor)
 
             return new_data
 
@@ -86,16 +96,28 @@ class ExperimentContainer(QtCore.QObject):
         else:
             raise TypeError('Unknown data type')
 
+        # pen_dict = {
+        #     'symbol': self.plot_real.symbol,
+        #     'symbolcolor': self.plot_real.symbolcolor,
+        #     'symbolsize': self.plot_real.symbolsize,
+        #     'linestyle': self.plot_real.linestyle,
+        #     'linecolor': self.plot_real.linecolor,
+        #     'linewidth': self.plot_real.linewidth,
+        # }
+
         new_data = new_type(str(self.id), data, manager=self._manager)
 
-        for src, dest in [(self.plot_real, new_data.plot_real), (self.plot_imag, new_data.plot_imag)]:
+        # if new_data.plot_imag is not None:
-            if dest is not None:
+        #     if self.plot_imag is not None:
-                if src is not None:
+        #         new_data.plot_imag.set_symbol(symbol=self.plot_imag.symbol, size=self.plot_imag.symbolsize,
-                    dest.set_symbol(symbol=src.symbol, size=src.symbolsize, color=src.symbolcolor)
+        #                                       color=self.plot_imag.symbolcolor)
-                    dest.set_line(style=src.linestyle, width=src.linewidth, color=src.linecolor)
+        #         new_data.plot_imag.set_line(style=self.plot_imag.linestyle, width=self.plot_imag.linewidth,
-                else:
+        #                                     color=self.plot_imag.linecolor)
-                    dest.set_symbol(symbol=self.plot_real.symbol, size=self.plot_real.symbolsize, color=self.plot_real.symbolcolor)
+        #     else:
-                    dest.set_line(style=self.plot_real.linestyle, width=self.plot_real.linewidth, color=self.plot_real.linecolor)
+        #         new_data.plot_imag.set_symbol(symbol=self.plot_real.symbol, size=self.plot_real.symbolsize,
+        #                                       color=self.plot_real.symbolcolor)
+        #         new_data.plot_imag.set_line(style=self.plot_real.linestyle, width=self.plot_real.linewidth,
+        #                                     color=self.plot_real.linecolor)
 
         return new_data
 

nmreval/gui_qt/data/conversion.py

@@ -1,5 +1,5 @@
-from nmreval.gui_qt.Qt import QtWidgets, QtCore, QtGui
+from ..Qt import QtWidgets, QtCore, QtGui
-from nmreval.gui_qt._py.typeconversion import Ui_Dialog
+from .._py.typeconversion import Ui_Dialog
 
 
 class ConversionDialog(QtWidgets.QDialog, Ui_Dialog):
@@ -150,20 +150,3 @@ class ConversionDialog(QtWidgets.QDialog, Ui_Dialog):
         else:
             self.collect_args()
             self.accept()
-
-
-if __name__ == '__main__':
-    import sys
-    from collections import OrderedDict
-
-    app = QtWidgets.QApplication(sys.argv)
-    d = ConversionDialog()
-
-    data = OrderedDict([
-        (('1', 'Graph 0'), [('a', 'Das Sein und das Nichts'), ('b', 'b'), ('c', 'c'), ('d', 'd')]),
-        (('2', 'Graph 2'), [('e', 'e'), ('f', 'f'), ('g', 'g'), ('h', 'h')])])
-
-    d.set_graphs(data)
-    d.show()
-
-    sys.exit(app.exec())

nmreval/gui_qt/data/datawidget/datawidget.py

@@ -324,6 +324,9 @@ class DataTree(QtWidgets.QTreeWidget):
             idx = {}
             has_fits = False
             for i in self.selectedIndexes():
+                if i.column() == 0:
+                    continue
+
                 item = self.itemFromIndex(i)
                 parent = item.parent()
                 if parent is None:

nmreval/gui_qt/data/plot_dialog.py

@@ -112,12 +112,3 @@ class QPlotDialog(QtWidgets.QDialog, Ui_NewCurveDialog):
 
         lw = self.doubleSpinBox.value()
         sw = self.spinBox.value()
-
-
-if __name__ == '__main__':
-    import sys
-    app = QtWidgets.QApplication(sys.argv)
-    win = QPlotDialog()
-    win.show()
-
-    sys.exit(app.exec())

nmreval/gui_qt/data/shift_graphs.py

@@ -174,17 +174,3 @@ class SpinBoxDelegate(QtWidgets.QStyledItemDelegate):
         # geht bestimmt besser...
         table = self.sender().parent().parent()
         self.valueChanged.emit(table.currentRow(), table.currentColumn(), val)
-
-
-if __name__ == '__main__':
-    import sys
-
-    app = QtWidgets.QApplication(sys.argv)
-    mplQt = QShift()
-    xx = np.geomspace(1, 100)
-    mplQt.add_item('aa', 'a', xx, xx/(1+xx**2)*10)
-    mplQt.add_item('bb', 'b', xx, xx/(1+(0.1*xx)**2))
-    mplQt.add_item('cc', 'c', xx, xx/(1+(0.01*xx)**2)/10)
-    mplQt.set_graphs([('123', 'zyx'), ('456', 'wvu')])
-    mplQt.show()
-    sys.exit(app.exec())

nmreval/gui_qt/fit/fitfunction.py

@@ -1,15 +1,15 @@
 from itertools import cycle, count
 from typing import List, Tuple, Union
 
-from nmreval.configs import config_paths
+from .fit_forms import FitModelTree
+from ..lib import get_icon
+from .._py.fitfunctionwidget import Ui_Form
+from ..Qt import QtWidgets, QtCore, QtGui
+from ...configs import config_paths
 from ... import models
 from ...lib.importer import find_models
 from ...lib.colors import BaseColor, Tab10
 from ...utils.text import convert
-from ..Qt import QtWidgets, QtCore, QtGui
-from .._py.fitfunctionwidget import Ui_Form
-from .fit_forms import FitModelTree
-from ..lib import get_icon
 
 
 class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
@@ -223,18 +223,3 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
 
         self.complex_comboBox.setCurrentIndex(0)
         self.complex_widget.hide()
-
-
-if __name__ == '__main__':
-    import sys
-    from numpy.random import choice
-
-    app = QtWidgets.QApplication(sys.argv)
-    qw = choice(QtWidgets.QStyleFactory.keys())
-
-    app.setStyle(QtWidgets.QStyleFactory.create(qw))
-
-    fd = QFunctionWidget()
-    fd.show()
-
-    sys.exit(app.exec())

nmreval/gui_qt/fit/fitwindow.py

@@ -1,14 +1,14 @@
 from itertools import count, cycle
 from string import ascii_letters
 
-from pyqtgraph import PlotDataItem, mkPen
+from pyqtgraph import mkPen
 
-from nmreval.gui_qt.lib.pg_objects import PlotItem
-from ...fit._meta import MultiModel, ModelFactory
-from ..Qt import QtGui, QtCore, QtWidgets
-from .._py.fitdialog import Ui_FitDialog
 from .fit_forms import FitTableWidget
 from .fit_parameter import QFitParameterWidget
+from ..lib.pg_objects import PlotItem
+from ..Qt import QtGui, QtCore, QtWidgets
+from .._py.fitdialog import Ui_FitDialog
+from ...fit._meta import MultiModel, ModelFactory
 
 
 class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
@@ -434,22 +434,3 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
         self.preview_lines = []
 
         super().closeEvent(evt)
-
-
-if __name__ == '__main__':
-    import sys
-    from numpy.random import choice
-
-    app = QtWidgets.QApplication(sys.argv)
-    # while qw == 'QtCurve':
-    qw = choice(QtWidgets.QStyleFactory.keys())
-    app.setStyle(QtWidgets.QStyleFactory.create(qw))
-
-    fd = QFitDialog()
-
-    fd.load([('fff', 'testtesttesttest'),
-             ('ggg', 'testtesttesttesttest'),
-             ('hhh', 'testtesttesttesttesttest')])
-    fd.show()
-
-    sys.exit(app.exec())

nmreval/gui_qt/fit/function_creation_dialog.py

@@ -3,8 +3,8 @@ import re
 import numexpr as ne
 import numpy as np
 
-from nmreval.gui_qt.Qt import QtCore, QtWidgets
+from ..Qt import QtCore, QtWidgets
-from nmreval.gui_qt._py.fitcreationdialog import Ui_Dialog
+from .._py.fitcreationdialog import Ui_Dialog
 
 
 _numexpr_funcs = []
@@ -236,12 +236,3 @@ def func_decorator(f_string):
         return ne.evaluate(f_string, local_dict=namespace)
 
     return wrapped_f
-
-
-if __name__ == '__main__':
-    import sys
-
-    app = QtWidgets.QApplication([])
-    w = QUserFitCreator()
-    w.show()
-    sys.exit(app.exec())

nmreval/gui_qt/graphs/guide_lines.py

@@ -145,22 +145,3 @@ class LineWidget(QtWidgets.QWidget, Ui_Form):
         pos = line.value()
         text_item = self.tableWidget.item(i, 0)
         text_item.setText(text_item.text()[:4]+f'{pos:.4g}')
-
-
-if __name__ == '__main__':
-    import sys
-    from numpy.random import choice
-
-    app = QtWidgets.QApplication([])
-
-    qw = 'QtCurve'
-    while qw == 'QtCurve':
-        qw = choice(QtWidgets.QStyleFactory.keys())
-    print(qw)
-    app.setStyle(QtWidgets.QStyleFactory.create(qw))
-
-    mplQt = LineWidget()
-    mplQt.show()
-    mplQt.set_graphs([('a', 'a'), ('b', 'b')])
-
-    sys.exit(app.exec())

nmreval/gui_qt/graphs/movedialog.py

@@ -73,17 +73,3 @@ class QMover(QtWidgets.QDialog, Ui_MoveDialog):
         self.entries = {}
 
         super().close()
-
-
-if __name__ == '__main__':
-    import sys
-    global propData
-
-    app = QtWidgets.QApplication([])
-
-    m = QMover()
-    m.setup({('a', '1'): ('z', '100'), ('b', '2'): ('y', '99'), ('c', '3'): ('x', '98')})
-
-    m.show()
-
-    sys.exit(app.exec())

nmreval/gui_qt/io/bdsreader.py

@@ -1,6 +1,6 @@
-from nmreval.io.bds_reader import BDSReader
+from ...io.bds_reader import BDSReader
-from nmreval.gui_qt.Qt import QtCore, QtWidgets
+from ..Qt import QtCore, QtWidgets
-from nmreval.gui_qt._py.bdsdialog import Ui_Dialog
+from .._py.bdsdialog import Ui_Dialog
 
 
 class QBDSReader(QtWidgets.QDialog, Ui_Dialog):
@@ -75,16 +75,3 @@ class QBDSReader(QtWidgets.QDialog, Ui_Dialog):
         self.data_read.emit(data)
 
         super().accept()
-
-
-if __name__ == '__main__':
-    import sys
-
-    app = QtWidgets.QApplication(sys.argv)
-
-    reader = QBDSReader()
-    # reader('/autohome/dominik/nmreval/testdata/ZWEITECHANCE_EGD4H2O.EPS')
-    # reader('/autohome/dominik/nmreval/testdata/MZ-ME/CHLOROFORM_2017-02-06.EPS')
-    reader('/autohome/dominik/nmreval/testdata/SBA_5P4NM_ISOCHRON_150-300K_18-03-22.EPS')
-    reader.show()
-    sys.exit(app.exec())

nmreval/gui_qt/io/dscreader.py

@@ -4,11 +4,10 @@ from typing import Union
 import numpy as np
 from pyqtgraph import PlotDataItem
 
-from nmreval.data.points import Points
+from ..Qt import QtWidgets, QtCore
-from nmreval.io.dsc import Cyclohexane, DSCCalibrator, DSCSample
+from .._py.dscfile_dialog import Ui_Dialog
-
+from ...data.points import Points
-from nmreval.gui_qt.Qt import QtWidgets, QtCore
+from ...io.dsc import Cyclohexane, DSCCalibrator, DSCSample
-from nmreval.gui_qt._py.dscfile_dialog import Ui_Dialog
 
 
 class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
@@ -260,14 +259,3 @@ class ReferenceComboBox(QtWidgets.QComboBox):
 
     def get_reference(self):
         return self.references[self.currentIndex()]
-
-
-if __name__ == '__main__':
-    import sys
-    app = QtWidgets.QApplication(sys.argv)
-
-    reader = QDSCReader(sample='/autohome/dominik/nmreval/testdata/dsc/20m_LiTFSI_H2O.txt',
-                        empty='/autohome/dominik/nmreval/testdata/dsc/leer.txt',
-                        reference='/autohome/dominik/nmreval/testdata/dsc/cyclohexan_10K-min.txt')
-    reader.show()
-    sys.exit(app.exec())

nmreval/gui_qt/io/fcbatchreader.py

@@ -105,12 +105,3 @@ class QFCReader(QtWidgets.QDialog, Ui_FCEval_dialog):
             grp = self.graph_comboBox.currentData(QtCore.Qt.UserRole)
 
         self.data_read.emit(ret_vals, grp)
-
-
-if __name__ == '__main__':
-    import sys
-    app = QtWidgets.QApplication([])
-    qfc = QFCReader()
-    qfc.show()
-
-    sys.exit(app.exec())

nmreval/gui_qt/io/filereaders.py

@@ -127,7 +127,3 @@ class QFileReader(QtCore.QObject):
 
                     # nothing matched, text file is best guess
                     return 'txt'
-
-
-if __name__ == '__main__':
-    pass

nmreval/gui_qt/io/gracereader.py

@@ -98,13 +98,3 @@ class QGraceReader(QtWidgets.QDialog, Ui_Dialog):
     def close(self):
         self._reader.clear()
         super().close()
-
-
-if __name__ == '__main__':
-    import sys
-    app = QtWidgets.QApplication(sys.argv)
-
-    reader = QGraceReader()
-    reader.read('/autohome/dominik/nmreval/testdata/02_relax_2.agr')
-    reader.show()
-    sys.exit(app.exec())

nmreval/gui_qt/io/hdfreader.py

@@ -182,15 +182,3 @@ class HDFTreeWidget(QtWidgets.QTreeWidget):
         for i in range(item.childCount()):
             child = item.child(i)
             child.setCheckState(column, state)
-
-
-if __name__ == '__main__':
-    import sys
-
-    app = QtWidgets.QApplication([])
-    # w = QHdfViewer('/autohome/dominik/nmreval/testdata/fc_test/abc.h5')
-    w = QHdfViewer('/autohome/dominik/nmreval/testdata/L8_313K_17O_GG_KG_2020-12-02_1535.h5')
-
-    w.show()
-
-    sys.exit(app.exec())

nmreval/gui_qt/io/save_fitparameter.py

@@ -63,16 +63,3 @@ class QSaveFit(QtWidgets.QDialog, Ui_fitparameter_save_dialog):
 
     def accept(self):
         super().accept()
-
-
-if __name__ == '__main__':
-    import sys
-
-    app = QtWidgets.QApplication([])
-
-    dialog = QSaveFit()
-    dialog.set_parameter({'fit1': ['p1', 'p2'], 'fit2': ['p2', 'p3']})
-
-    dialog.show()
-
-    sys.exit(app.exec())

nmreval/gui_qt/lib/color_dialog.py

@@ -1,7 +1,7 @@
-from nmreval.configs import config_paths
+from ...configs import config_paths
-from nmreval.gui_qt.Qt import QtWidgets, QtCore, QtGui
+from ..Qt import QtWidgets, QtCore, QtGui
-from nmreval.gui_qt._py.color_palette import Ui_Dialog
+from .._py.color_palette import Ui_Dialog
-from nmreval.lib.colors import Colors, get_palettes
+from ...lib.colors import Colors, get_palettes
 
 
 class PaletteDialog(QtWidgets.QDialog, Ui_Dialog):
@@ -78,12 +78,3 @@ class PaletteDialog(QtWidgets.QDialog, Ui_Dialog):
         if idx != -1:
             self.palette_combobox.setCurrentIndex(idx)
             self.set_palette(clear=True)
-
-
-if __name__ == '__main__':
-    import sys
-    app = QtWidgets.QApplication([])
-    d = PaletteDialog()
-    d.show()
-
-    sys.exit(app.exec())

nmreval/gui_qt/lib/gol.py

@@ -381,10 +381,3 @@ class QSliderText(QtWidgets.QWidget):
     def setValue(self, value: int):
         self.slider.setValue(value)
         self.value.setText(f'{value} %')
-
-
-if __name__ == "__main__":
-    application = QtWidgets.QApplication(sys.argv)
-    qGameOfLife = QGameOfLife()
-    qGameOfLife.show()
-    sys.exit(application.exec())

nmreval/gui_qt/lib/randpok.py

@@ -1,4 +1,3 @@
-import sys
 import os.path
 import json
 import urllib.request
@@ -109,11 +108,3 @@ class QPokemon(QtWidgets.QDialog, Ui_Dialog):
             new_number = len(self._js)
         self._id = new_number
         self.show_pokemon(f'{new_number:03d}')
-
-
-if __name__ == '__main__':
-    app = QtWidgets.QApplication(sys.argv)
-    w = QPokemon(number=807)
-    w.show()
-
-    sys.exit(app.exec())

nmreval/gui_qt/lib/stuff.py

@@ -1,8 +1,8 @@
 import random
-import sys
+
 import numpy as np
 
-from nmreval.gui_qt.Qt import QtWidgets, QtCore, QtGui
+from ..Qt import QtWidgets, QtCore, QtGui
 
 
 __all__ = ['Game']
@@ -493,10 +493,3 @@ class MirrorL(Tetromino):
     SHAPE = np.array([[1, 0, 0, 0],
                       [-1, -1, 0, 1]])
     color = 'lightGray'
-
-
-if __name__ == '__main__':
-    app = QtWidgets.QApplication([])
-    tetris = Game('snake')
-    tetris.show()
-    sys.exit(app.exec_())

nmreval/gui_qt/lib/usermodeleditor.py

@@ -130,14 +130,3 @@ class QUsermodelEditor(QtWidgets.QMainWindow):
             evt.ignore()
         else:
             super().closeEvent(evt)
-
-
-if __name__ == '__main__':
-    import sys
-    app = QtWidgets.QApplication([])
-
-    win = QUsermodelEditor('/autohome/dominik/.nmreval/myfitmodels.py')
-    win.show()
-
-    sys.exit(app.exec())
-

nmreval/gui_qt/main/management.py

@@ -289,7 +289,11 @@ class UpperManagement(QtCore.QObject):
         value_set = set()
 
         if src_sets is None:
-            src_sets = self.graphs[self.current_graph].active
+            if self.current_graph:
+                src_sets = self.graphs[self.current_graph].active
+            else:
+                return
+
         for sid in src_sets:
             data_i = self.data[sid]
             if joined is None:
@@ -355,8 +359,9 @@ class UpperManagement(QtCore.QObject):
         self.undostack.endMacro()
 
     def cut(self):
-        xlim, _ = self.graphs[self.current_graph].ranges
+        if self.current_graph:
-        self.apply('cut', xlim)
+            xlim, _ = self.graphs[self.current_graph].ranges
+            self.apply('cut', xlim)
 
     @QtCore.pyqtSlot()
     def unmask(self):

nmreval/gui_qt/math/evaluation.py

@@ -100,21 +100,3 @@ class QEvalDialog(QtWidgets.QDialog, Ui_CalcDialog):
             else:
                 # keine Ahnung, warum man hier landen sollte ...
                 self.success = False
-
-
-if __name__ == '__main__':
-    import sys
-
-    app = QtWidgets.QApplication([])
-    names = Namespace(basic=True)
-    names.add_namespace({'g[0].s[0].x': (1,), 'g[0].s[0].y': (4,)}, parents=('Data', 'S0 (G0)'))
-    names.add_namespace({'g[0].s[1].x': (2,), 'g[0].s[1].y': (5,)}, parents=('Data', 'S1 (G0)'))
-    names.add_namespace({'g[1].s[2].x': (3,), 'g[1].s[2].y': (6,),
-                         "g[1].s[2].fit['C']": (7,), "g[1].s[2].fit['D_0']": (8,)},
-                        parents=('Data', 'S0 (G1)'))
-
-    dialog = QEvalDialog(mode='c')
-    dialog.set_namespace(names)
-    dialog.show()
-
-    sys.exit(app.exec())

nmreval/gui_qt/math/interpol.py

@@ -89,21 +89,3 @@ class InterpolDialog(QtWidgets.QDialog, Ui_Dialog):
         success = self.collect_parameter()
         if success:
             super().accept()
-
-
-if __name__ == '__main__':
-    import sys
-
-    app = QtWidgets.QApplication([])
-    from numpy.random import choice
-
-    qw = 'QtCurve'
-    while qw == 'QtCurve':
-        qw = choice(QtWidgets.QStyleFactory.keys())
-    print(qw)
-    app.setStyle(QtWidgets.QStyleFactory.create(qw))
-
-    mplQt = InterpolDialog()
-    mplQt.show()
-
-    sys.exit(app.exec())

nmreval/gui_qt/math/smooth.py

@@ -45,13 +45,3 @@ class QSmooth(QtWidgets.QDialog, Ui_SmoothDialog):
     def close(self):
         self.disconnect()
         super().close()
-
-
-if __name__ == '__main__':
-    import sys
-    app = QtWidgets.QApplication([])
-
-    w = QSmooth()
-    w.show()
-
-    sys.exit(app.exec())

nmreval/gui_qt/nmr/coupling_calc.py

@@ -67,11 +67,3 @@ class QCoupCalcDialog(QtWidgets.QDialog, Ui_coupling_calc_dialog):
                 kw.update(pp.value)
 
         self.label.setText('Coupling constant: %.8g' % self.cp[self.comboBox.currentIndex()].relax(*p))
-
-
-if __name__ == '__main__':
-    import sys
-    app = QtWidgets.QApplication(sys.argv)
-    w = QCoupCalcDialog()
-    w.show()
-    sys.exit(app.exec())

nmreval/gui_qt/nmr/t1_from_tau.py

@@ -1,7 +1,7 @@
 from typing import List, Tuple
 
 from ...nmr.coupling import *
-from ...distributions import ColeCole, ColeDavidson, HavriliakNegami, KWW
+from ...distributions import ColeCole, ColeDavidson, HavriliakNegami, KWW, LogGaussian
 from ...utils import pi
 from ...utils.text import convert
 
@@ -20,7 +20,7 @@ class QRelaxCalc(QtWidgets.QDialog, Ui_Dialog):
         self.graphs = {}
 
         self.specdens = [ColeCole, ColeDavidson, HavriliakNegami, KWW]
-        self.coupling = [Quadrupolar, Czjzek, HomoDipolar]
+        self.coupling = [Quadrupolar, HomoDipolar, Czjzek]
         self.tau_parameter = []
 
         for line_edit in [self.ea_lineEdit, self.tau0_lineEdit, self.start_lineEdit, self.stop_lineEdit,
@@ -199,13 +199,3 @@ class QRelaxCalc(QtWidgets.QDialog, Ui_Dialog):
     def accept(self):
         self.calc_relaxation()
         super().accept()
-
-
-if __name__ == '__main__':
-    import sys
-    app = QtWidgets.QApplication(sys.argv)
-
-    w = QRelaxCalc()
-    w.show()
-
-    sys.exit(app.exec())

nmreval/io/fcbatchreader.py

@@ -386,14 +386,3 @@ class FCReader:
     @staticmethod
     def kww(x, m0, off, t1, beta):
         return m0 * np.exp(-(x/t1)**beta) + off
-
-
-if __name__ == '__main__':
-    test = ['/autohome/dominik/nmreval/testdata/fc_test/abc298K.h5',
-            '/autohome/dominik/nmreval/testdata/fc_test/abc.h5']
-
-    fc_reader = FCReader(test)
-    fc_reader.load_magnetization(region=(90e-6, 120e-6), overwrite=True)
-    fc_reader.fit(save_fits=True, save_fig=True)
-    fc_reader.get_parameter(path='/autohome/dominik/nmreval/testdata/fc_test', kind='temp', write=True, plot=True)
-    fc_reader.get_parameter(path='/autohome/dominik/nmreval/testdata/fc_test', kind='freq', write=True, plot=True)

nmreval/lib/logger.py

@@ -1,7 +1,7 @@
 import sys
 import logging.handlers
 
-from nmreval.configs import config_paths
+from ..configs import config_paths
 
 ERROR_LOG = config_paths() / 'errors.log'
 # initialize logger stuff

nmreval/math/mittagleffler.py

@@ -256,11 +256,3 @@ def optimum_unbounded_region(phi_s_j, pj, log_epsilon):
             h_j = 0
 
     return mu_j, h_j, n_j
-
-
-if __name__ == '__main__':
-    import matplotlib.pyplot as plt
-    xvalue = np.geomspace(1e-3, 100, num=20)  # np.array([1+1j])
-    # plt.semilogx(xvalue, mlf(-xvalue, a=0.8, b=0.3, flag=False))
-    plt.semilogx(xvalue, mlf(-xvalue, a=0.8, b=0.3))
-    plt.show()

nmreval/math/orientations.py

@@ -139,35 +139,3 @@ def xyz_to_spherical(x, y, z):
     ph = np.arctan2(y, x)
 
     return r, th, ph
-
-
-if __name__ == '__main__':
-    import matplotlib.pyplot as plt
-    from mpl_toolkits.mplot3d import Axes3D
-
-    if True:
-        fig2, (ax2, ax3, ax4) = plt.subplots(3, 1, sharex=True)
-        for i in [alderman]:  # sophe, grid_planar, grid_spherical, random_planar, random_spherical, zcw_planar, zcw_spherical
-            fig = plt.figure(str(i))
-            ax = fig.add_subplot(211, projection='3d')
-
-            ax5 = fig.add_subplot(212)
-
-            a, b, wt = i(150)
-            x, y, z = spherical_to_xyz(a, b)
-            ax.scatter(xs=x, ys=y, zs=z)
-            ax2.plot(np.linspace(0, 1, num=len(a)), a)
-            ax3.plot(np.linspace(0, 1, num=len(a)), b)
-            ax4.plot(np.linspace(0, 1, num=len(a)), wt)
-
-            ax5.plot(a*180/pi, b*180/pi, 'o')
-
-            ax5.set_xticks([0., 90, 180, 270, 360])
-            ax5.set_xticklabels(['0', '90', '180', '270', '360'])
-            ax5.set_yticks([0., 90, 180])
-            ax5.set_yticklabels(['0', '90', '180'])
-
-            ax5.set_xlim([0, 360])
-            ax5.set_ylim([0, 180])
-
-        plt.show()

nmreval/math/wideline.py

@@ -355,29 +355,3 @@ def sec_order(p, x, spin=2.5):
         ret_val = s
 
     return ret_val / trapz(ret_val, x)
-
-
-if __name__ == '__main__':
-    # pass
-    import matplotlib.pyplot as plt
-
-    fig, ax = plt.subplots()
-
-    dw0 = 4e-6
-    xxx = np.arange(0, 8192) * dw0
-
-    freq = np.fft.fftshift(np.fft.fftfreq(len(xxx), d=dw0))[500:-1000]
-
-    p0 = [6.66e6, 0.935, 2e3, 50e6, 1/dw0]
-    spec = sec_order(p0, freq)
-    ax.plot(freq, spec)
-
-    p1 = [20e3, 0.2, 2e3, 1/dw0]
-    spec1 = pake(p1, freq)
-    ax.plot(freq, spec1)
-
-    p2 = [20e3, 0.2, 20e3, 2e3, 1/dw0]
-    spec2 = csa(p2, freq)
-    ax.plot(freq, spec2)
-
-    plt.show()

nmreval/models/fieldcycling.py

@@ -112,13 +112,3 @@ class KWWDipolar(_AbstractFCDipolar):
     params = _AbstractFCDipolar.params + [r'\beta']
     bounds = _AbstractFCDipolar.bounds + [(0, 1)]
     relax = Relaxation(distribution=KWW)
-
-
-if __name__ == '__main__':
-    import matplotlib.pyplot as plt
-
-    w = np.logspace(-3, 3, num=31)
-
-    plt.loglog(w, FFHSFC.func(w, 10, 1, xaxis='omega'), '-')
-
-    plt.show()

nmreval/models/gengamma.py

@@ -1,4 +1,3 @@
-
 import numpy as np
 from scipy.special import gammaln
 from ..math.logfourier import logft
@@ -267,32 +266,3 @@ def g1(p, x):
         fkt2 = glnbeta_td(xval, p[5], p[6], p[7])
         ret_val[i] = p[0] * (fkt1 * ((1 - p[4]) + p[4] * fkt2)) + np.abs(p[8]) * np.exp(-(xval / p[9]) ** p[10])
     return ret_val
-
-
-if __name__ == '__main__':
-    import matplotlib.pyplot as plt
-    import time
-
-    x = np.logspace(-5, 5, num=260)
-    tau0 = 100
-    alpha = 2
-    beta = 0.7
-    gamma = 0.1
-    sigma = 1000
-    tau1 = 1
-    a = 0.8
-    b = 0.6
-    r = 0
-    start = time.time()
-    y = GeneralGamma.ggaew_b(x, tau0, alpha, beta, sigma, gamma, tau1, a, b, r)
-    print('gg_time', time.time()-start)
-    start = time.time()
-    yy = g2([r, tau0, alpha, beta, sigma, gamma, tau1, a, b], x)
-    print('g2', time.time()-start)
-
-    plt.semilogx(x, y)
-    plt.semilogx(x, yy, 'x')
-    plt.show()
-
-
-

nmreval/nmr/relaxation.py

@@ -14,8 +14,8 @@ import numpy as np
 from scipy.interpolate import interp1d, Akima1DInterpolator
 from scipy.optimize import minimize
 
-from nmreval.lib.utils import ArrayLike
 from .coupling import Coupling
+from ..lib.utils import ArrayLike
 from ..distributions.base import Distribution
 from ..distributions.debye import Debye as Debye
 from ..utils import gamma_full
@@ -29,7 +29,7 @@ class Relaxation:
     def __init__(self, distribution: Type[Distribution] = None):
         self.distribution = distribution
         self.dist_parameter = ()
-        self._dist_kw = {}
+        self.dist_kw = {}
 
         self.coupling = None
         self.coup_parameter = []
@@ -67,9 +67,13 @@ class Relaxation:
 
         if parameter is not None:
             self.dist_parameter = parameter
+        else:
+            self.dist_parameter = ()
 
         if keywords is not None:
-            self._dist_kw = keywords
+            self.dist_kw = keywords
+        else:
+            self.dist_kw = {}
 
     def t1(self, omega: ArrayLike, tau: ArrayLike, *specdens_args: Any,
            mode: str = 'bpp', **kwargs) -> np.ndarray | float: