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removed __name__ == __main__

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This commit is contained in:
dominik 2022-03-24 20:24:28 +01:00
parent 73e4a2b4d9
commit a300182153
43 changed files with 97 additions and 568 deletions
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18
nmreval/data/points.py
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@ -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):
if len(limits) != 2:
def cut(self, low_lim=None, high_lim=None):
"""
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)

3
nmreval/distributions/base.py
View File

@ -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):

16
nmreval/distributions/coledavidson.py
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@ -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()

25
nmreval/distributions/energy.py
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@ -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()

16
nmreval/distributions/intermolecular.py
View File

@ -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()

24
nmreval/distributions/kww.py
View File

@ -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()

18
nmreval/distributions/loggaussian.py
View File

@ -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()

48
nmreval/gui_qt/data/container.py
View File

@ -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 src is not None:
dest.set_symbol(symbol=src.symbol, size=src.symbolsize, color=src.symbolcolor)
dest.set_line(style=src.linestyle, width=src.linewidth, color=src.linecolor)
# if self.plot_imag is not None:
# new_data.plot_imag.set_symbol(symbol=self.plot_imag.symbol, size=self.plot_imag.symbolsize,
# color=self.plot_imag.symbolcolor)
# 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 dest is not None:
if src is not None:
dest.set_symbol(symbol=src.symbol, size=src.symbolsize, color=src.symbolcolor)
dest.set_line(style=src.linestyle, width=src.linewidth, color=src.linecolor)
else:
dest.set_symbol(symbol=self.plot_real.symbol, size=self.plot_real.symbolsize, color=self.plot_real.symbolcolor)
dest.set_line(style=self.plot_real.linestyle, width=self.plot_real.linewidth, color=self.plot_real.linecolor)
# if new_data.plot_imag is not None:
# if self.plot_imag is not None:
# new_data.plot_imag.set_symbol(symbol=self.plot_imag.symbol, size=self.plot_imag.symbolsize,
# color=self.plot_imag.symbolcolor)
# new_data.plot_imag.set_line(style=self.plot_imag.linestyle, width=self.plot_imag.linewidth,
# color=self.plot_imag.linecolor)
# else:
# 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

21
nmreval/gui_qt/data/conversion.py
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@ -1,5 +1,5 @@
from nmreval.gui_qt.Qt import QtWidgets, QtCore, QtGui
from nmreval.gui_qt._py.typeconversion import Ui_Dialog
from ..Qt import QtWidgets, QtCore, QtGui
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())

3
nmreval/gui_qt/data/datawidget/datawidget.py
View File

@ -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:

9
nmreval/gui_qt/data/plot_dialog.py
View File

@ -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())

14
nmreval/gui_qt/data/shift_graphs.py
View File

@ -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())

25
nmreval/gui_qt/fit/fitfunction.py
View File

@ -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())

29
nmreval/gui_qt/fit/fitwindow.py
View File

@ -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())

13
nmreval/gui_qt/fit/function_creation_dialog.py
View File

@ -3,8 +3,8 @@ import re
import numexpr as ne
import numpy as np
from nmreval.gui_qt.Qt import QtCore, QtWidgets
from nmreval.gui_qt._py.fitcreationdialog import Ui_Dialog
from ..Qt import QtCore, QtWidgets
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())

19
nmreval/gui_qt/graphs/guide_lines.py
View File

@ -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())

14
nmreval/gui_qt/graphs/movedialog.py
View File

@ -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())

19
nmreval/gui_qt/io/bdsreader.py
View File

@ -1,6 +1,6 @@
from nmreval.io.bds_reader import BDSReader
from nmreval.gui_qt.Qt import QtCore, QtWidgets
from nmreval.gui_qt._py.bdsdialog import Ui_Dialog
from ...io.bds_reader import BDSReader
from ..Qt import QtCore, QtWidgets
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())

20
nmreval/gui_qt/io/dscreader.py
View File

@ -4,11 +4,10 @@ from typing import Union
import numpy as np
from pyqtgraph import PlotDataItem
from nmreval.data.points import Points
from nmreval.io.dsc import Cyclohexane, DSCCalibrator, DSCSample
from nmreval.gui_qt.Qt import QtWidgets, QtCore
from nmreval.gui_qt._py.dscfile_dialog import Ui_Dialog
from ..Qt import QtWidgets, QtCore
from .._py.dscfile_dialog import Ui_Dialog
from ...data.points import Points
from ...io.dsc import Cyclohexane, DSCCalibrator, DSCSample
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())

9
nmreval/gui_qt/io/fcbatchreader.py
View File

@ -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())

4
nmreval/gui_qt/io/filereaders.py
View File

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

10
nmreval/gui_qt/io/gracereader.py
View File

@ -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())

12
nmreval/gui_qt/io/hdfreader.py
View File

@ -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())

13
nmreval/gui_qt/io/save_fitparameter.py
View File

@ -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())

17
nmreval/gui_qt/lib/color_dialog.py
View File

@ -1,7 +1,7 @@
from nmreval.configs import config_paths
from nmreval.gui_qt.Qt import QtWidgets, QtCore, QtGui
from nmreval.gui_qt._py.color_palette import Ui_Dialog
from nmreval.lib.colors import Colors, get_palettes
from ...configs import config_paths
from ..Qt import QtWidgets, QtCore, QtGui
from .._py.color_palette import Ui_Dialog
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())

7
nmreval/gui_qt/lib/gol.py
View File

@ -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())

9
nmreval/gui_qt/lib/randpok.py
View File

@ -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())

11
nmreval/gui_qt/lib/stuff.py
View File

@ -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_())

11
nmreval/gui_qt/lib/usermodeleditor.py
View File

@ -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())

5
nmreval/gui_qt/main/management.py
View File

@ -289,7 +289,11 @@ class UpperManagement(QtCore.QObject):
value_set = set()
if src_sets is None:
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:
@ -355,6 +359,7 @@ class UpperManagement(QtCore.QObject):
self.undostack.endMacro()
def cut(self):
if self.current_graph:
xlim, _ = self.graphs[self.current_graph].ranges
self.apply('cut', xlim)

18
nmreval/gui_qt/math/evaluation.py
View File

@ -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())

18
nmreval/gui_qt/math/interpol.py
View File

@ -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())

10
nmreval/gui_qt/math/smooth.py
View File

@ -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())

8
nmreval/gui_qt/nmr/coupling_calc.py
View File

@ -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())

14
nmreval/gui_qt/nmr/t1_from_tau.py
View File

@ -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())

11
nmreval/io/fcbatchreader.py
View File

@ -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)

2
nmreval/lib/logger.py
View File

@ -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

8
nmreval/math/mittagleffler.py
View File

@ -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()

32
nmreval/math/orientations.py
View File

@ -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()

26
nmreval/math/wideline.py
View File

@ -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()

10
nmreval/models/fieldcycling.py
View File

@ -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()

30
nmreval/models/gengamma.py
View File

@ -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()

10
nmreval/nmr/relaxation.py
View File

@ -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: