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changed FFHS integration; wrapping phase values; small stuff;

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This commit is contained in:
dominik 2022-09-27 17:35:05 +02:00
parent 5120c9d57c
commit 89ce4bab9f
30 changed files with 423 additions and 321 deletions
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2
nmreval/data/nmr.py
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@ -8,7 +8,7 @@ from .signals import Signal
class FID(Signal): class FID(Signal):
""" """
Extensions if :class:`Signal` for NMR timesignals Extensions of :class:`Signal` for NMR timesignals
""" """
def __init__(self, x, y, **kwargs): def __init__(self, x, y, **kwargs):
super().__init__(x, y, **kwargs) super().__init__(x, y, **kwargs)

6
nmreval/data/points.py
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@ -117,8 +117,6 @@ class Points:
Args: Args:
value: array of the same length as full or masked y value: array of the same length as full or masked y
Returns:
""" """
value = np.asarray(value, dtype=self._y.dtype) value = np.asarray(value, dtype=self._y.dtype)
if value.shape == self._y.shape: if value.shape == self._y.shape:
@ -169,8 +167,6 @@ class Points:
Args: Args:
opts: opts:
Returns:
""" """
self.meta.update(opts) self.meta.update(opts)
@ -278,7 +274,7 @@ class Points:
avg_range: Tuple[int, int] = (0, 0), avg_mode: str = 'mean', avg_range: Tuple[int, int] = (0, 0), avg_mode: str = 'mean',
pts: Optional[list] = None) -> List[tuple]: pts: Optional[list] = None) -> List[tuple]:
""" """
Return (x, y) values at specific positions. Return (x, y) values at specified positions.
Args: Args:
idx (list, optional) : List of indexes to evaluate. idx (list, optional) : List of indexes to evaluate.

3
nmreval/distributions/intermolecular.py
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@ -26,7 +26,8 @@ class FFHS(Distribution):
@staticmethod @staticmethod
def specdens(omega, tau0, *args): def specdens(omega, tau0, *args):
def integrand(u, o, tau0): def integrand(u, o, tau0):
return FFHS.distribution(u, tau0) * u / (1+o**2 * u**2) return u**4 * tau0 / (81 + 9*u**2 - 2*u**4 + u**6) / (u**4 + (o*tau0)**2)
# return FFHS.distribution(u, tau0) * u / (1+o**2 * u**2)
ret_val = np.array([quad(integrand, 0, np.infty, args=(o, tau0), epsabs=1e-12, epsrel=1e-12)[0] for o in omega]) ret_val = np.array([quad(integrand, 0, np.infty, args=(o, tau0), epsabs=1e-12, epsrel=1e-12)[0] for o in omega])

16
nmreval/distributions/loggaussian.py
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@ -35,7 +35,7 @@ class LogGaussian(Distribution):
integration_ranges = [(omega_i, tau_j, sigma) for (omega_i, tau_j) in product(_t, _tau)] integration_ranges = [(omega_i, tau_j, sigma) for (omega_i, tau_j) in product(_t, _tau)]
with np.errstate(divide='ignore'): with np.errstate(divide='ignore'):
res = np.array(pool.map(_integrate_process_3, integration_ranges)) res = np.array(pool.map(_integrate_process_time, integration_ranges))
ret_val = res.reshape((_t.shape[0], _tau.shape[0])) ret_val = res.reshape((_t.shape[0], _tau.shape[0]))
return ret_val.squeeze() return ret_val.squeeze()
@ -49,8 +49,8 @@ class LogGaussian(Distribution):
integration_ranges = [(omega_i, tau_j, sigma) for (omega_i, tau_j) in product(_omega, _tau)] integration_ranges = [(omega_i, tau_j, sigma) for (omega_i, tau_j) in product(_omega, _tau)]
with np.errstate(divide='ignore'): with np.errstate(divide='ignore'):
res_real = np.array(pool.map(_integrate_process_1, integration_ranges)) res_real = np.array(pool.map(_integrate_process_imag, integration_ranges))
res_imag = np.array(pool.map(_integrate_process_2, integration_ranges)) res_imag = np.array(pool.map(_integrate_process_real, integration_ranges))
ret_val = (res_real+1j*res_imag).reshape((_omega.shape[0], _tau.shape[0])) ret_val = (res_real+1j*res_imag).reshape((_omega.shape[0], _tau.shape[0]))
return ret_val.squeeze() return ret_val.squeeze()
@ -64,7 +64,7 @@ class LogGaussian(Distribution):
integration_ranges = [(omega_i, tau_j, sigma) for (omega_i, tau_j) in product(_omega, _tau)] integration_ranges = [(omega_i, tau_j, sigma) for (omega_i, tau_j) in product(_omega, _tau)]
with np.errstate(divide='ignore'): with np.errstate(divide='ignore'):
res = np.array(pool.map(_integrate_process_1, integration_ranges)) res = np.array(pool.map(_integrate_process_imag, integration_ranges))
ret_val = res.reshape((_omega.shape[0], _tau.shape[0])) ret_val = res.reshape((_omega.shape[0], _tau.shape[0]))
ret_val /= _omega[:, None] ret_val /= _omega[:, None]
@ -75,15 +75,15 @@ class LogGaussian(Distribution):
return args[0]*np.exp(args[1]**2 / 2) return args[0]*np.exp(args[1]**2 / 2)
def _integrate_process_1(args): def _integrate_process_imag(args):
omega_i, tau_j, sigma = args omega_i, tau_j, sigma = args
area, _ = quad(_integrand_freq_imag_high, 0, 50, args=(omega_i, tau_j, sigma)) area = quad(_integrand_freq_imag_high, 0, 50, args=(omega_i, tau_j, sigma))[0]
area += quad(_integrand_freq_imag_low, -50, 0, args=(omega_i, tau_j, sigma))[0] area += quad(_integrand_freq_imag_low, -50, 0, args=(omega_i, tau_j, sigma))[0]
return area return area
def _integrate_process_2(args): def _integrate_process_real(args):
omega_i, tau_j, sigma = args omega_i, tau_j, sigma = args
area = quad(_integrand_freq_real_high, 0, 50, args=(omega_i, tau_j, sigma))[0] area = quad(_integrand_freq_real_high, 0, 50, args=(omega_i, tau_j, sigma))[0]
area += quad(_integrand_freq_real_low, -50, 0, args=(omega_i, tau_j, sigma))[0] area += quad(_integrand_freq_real_low, -50, 0, args=(omega_i, tau_j, sigma))[0]
@ -91,7 +91,7 @@ def _integrate_process_2(args):
return area return area
def _integrate_process_3(args): def _integrate_process_time(args):
omega_i, tau_j, sigma = args omega_i, tau_j, sigma = args
return quad(_integrand_time, -50, 50, args=(omega_i, tau_j, sigma))[0] return quad(_integrand_time, -50, 50, args=(omega_i, tau_j, sigma))[0]

2
nmreval/dsc/calibration.py
View File

@ -26,7 +26,7 @@ def evaluate(sample, empty, reference, ref_points=Cyclohexane, show_cooling=Fals
if show_cooling: if show_cooling:
fig, ax = plt.subplots() fig, ax = plt.subplots()
print('\n') print('\n')
for k, v in sample.heating.items(): for k, v in sample.cooling.items():
print('Plot run {} with cooling rate {} K/min'.format(k, v)) print('Plot run {} with cooling rate {} K/min'.format(k, v))
c = sample.flow_data(v, mode='c') c = sample.flow_data(v, mode='c')
ax.plot(c[0], c[1], label=str(v)+' K/min') ax.plot(c[0], c[1], label=str(v)+' K/min')

7
nmreval/gui_qt/_py/editsignalwidget.py
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@ -2,9 +2,10 @@
# Form implementation generated from reading ui file 'resources/_ui/editsignalwidget.ui' # Form implementation generated from reading ui file 'resources/_ui/editsignalwidget.ui'
# #
# Created by: PyQt5 UI code generator 5.12.3 # Created by: PyQt5 UI code generator 5.15.4
# #
# WARNING! All changes made in this file will be lost! # WARNING: Any manual changes made to this file will be lost when pyuic5 is
# run again. Do not edit this file unless you know what you are doing.
from PyQt5 import QtCore, QtGui, QtWidgets from PyQt5 import QtCore, QtGui, QtWidgets
@ -73,6 +74,7 @@ class Ui_Form(object):
self.ph1slider = QtWidgets.QDoubleSpinBox(self.groupBox_2) self.ph1slider = QtWidgets.QDoubleSpinBox(self.groupBox_2)
self.ph1slider.setMinimum(-360.0) self.ph1slider.setMinimum(-360.0)
self.ph1slider.setMaximum(360.0) self.ph1slider.setMaximum(360.0)
self.ph1slider.setWrapping(True)
self.ph1slider.setObjectName("ph1slider") self.ph1slider.setObjectName("ph1slider")
self.gridLayout_4.addWidget(self.ph1slider, 5, 1, 1, 1) self.gridLayout_4.addWidget(self.ph1slider, 5, 1, 1, 1)
self.label_6 = QtWidgets.QLabel(self.groupBox_2) self.label_6 = QtWidgets.QLabel(self.groupBox_2)
@ -101,6 +103,7 @@ class Ui_Form(object):
self.ph0slider.setSizePolicy(sizePolicy) self.ph0slider.setSizePolicy(sizePolicy)
self.ph0slider.setMinimum(-180.0) self.ph0slider.setMinimum(-180.0)
self.ph0slider.setMaximum(180.0) self.ph0slider.setMaximum(180.0)
self.ph0slider.setWrapping(True)
self.ph0slider.setObjectName("ph0slider") self.ph0slider.setObjectName("ph0slider")
self.gridLayout_4.addWidget(self.ph0slider, 2, 1, 1, 1) self.gridLayout_4.addWidget(self.ph0slider, 2, 1, 1, 1)
self.label_8 = QtWidgets.QLabel(self.groupBox_2) self.label_8 = QtWidgets.QLabel(self.groupBox_2)

43
nmreval/gui_qt/_py/hdftree.py
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@ -2,9 +2,10 @@
# Form implementation generated from reading ui file 'resources/_ui/hdftree.ui' # Form implementation generated from reading ui file 'resources/_ui/hdftree.ui'
# #
# Created by: PyQt5 UI code generator 5.12.3 # Created by: PyQt5 UI code generator 5.15.4
# #
# WARNING! All changes made in this file will be lost! # WARNING: Any manual changes made to this file will be lost when pyuic5 is
# run again. Do not edit this file unless you know what you are doing.
from PyQt5 import QtCore, QtGui, QtWidgets from PyQt5 import QtCore, QtGui, QtWidgets
@ -14,25 +15,37 @@ class Ui_Hdf_Dialog(object):
def setupUi(self, Hdf_Dialog): def setupUi(self, Hdf_Dialog):
Hdf_Dialog.setObjectName("Hdf_Dialog") Hdf_Dialog.setObjectName("Hdf_Dialog")
Hdf_Dialog.resize(460, 772) Hdf_Dialog.resize(460, 772)
self.verticalLayout = QtWidgets.QVBoxLayout(Hdf_Dialog) self.verticalLayout_2 = QtWidgets.QVBoxLayout(Hdf_Dialog)
self.verticalLayout.setContentsMargins(4, 4, 4, 4) self.verticalLayout_2.setObjectName("verticalLayout_2")
self.verticalLayout.setSpacing(3) self.label_3 = QtWidgets.QLabel(Hdf_Dialog)
self.label_3.setTextFormat(QtCore.Qt.RichText)
self.label_3.setObjectName("label_3")
self.verticalLayout_2.addWidget(self.label_3)
self.splitter = QtWidgets.QSplitter(Hdf_Dialog)
self.splitter.setOrientation(QtCore.Qt.Vertical)
self.splitter.setChildrenCollapsible(False)
self.splitter.setObjectName("splitter")
self.horizontalLayoutWidget = QtWidgets.QWidget(self.splitter)
self.horizontalLayoutWidget.setObjectName("horizontalLayoutWidget")
self.verticalLayout = QtWidgets.QVBoxLayout(self.horizontalLayoutWidget)
self.verticalLayout.setContentsMargins(0, 0, 0, 0)
self.verticalLayout.setSpacing(0)
self.verticalLayout.setObjectName("verticalLayout") self.verticalLayout.setObjectName("verticalLayout")
self.verticalLayout_3 = QtWidgets.QVBoxLayout() self.verticalLayout_3 = QtWidgets.QVBoxLayout()
self.verticalLayout_3.setObjectName("verticalLayout_3") self.verticalLayout_3.setObjectName("verticalLayout_3")
self.verticalLayout.addLayout(self.verticalLayout_3) self.verticalLayout.addLayout(self.verticalLayout_3)
self.widget = QtWidgets.QWidget(Hdf_Dialog) self.widget = QtWidgets.QWidget(self.horizontalLayoutWidget)
self.widget.setObjectName("widget") self.widget.setObjectName("widget")
self.gridLayout = QtWidgets.QGridLayout(self.widget) self.gridLayout = QtWidgets.QGridLayout(self.widget)
self.gridLayout.setContentsMargins(0, 0, 0, 0) self.gridLayout.setContentsMargins(0, 0, 0, 0)
self.gridLayout.setSpacing(2) self.gridLayout.setSpacing(2)
self.gridLayout.setObjectName("gridLayout") self.gridLayout.setObjectName("gridLayout")
self.comboBox_2 = QtWidgets.QComboBox(self.widget)
self.comboBox_2.setObjectName("comboBox_2")
self.gridLayout.addWidget(self.comboBox_2, 1, 1, 1, 1)
self.label = QtWidgets.QLabel(self.widget) self.label = QtWidgets.QLabel(self.widget)
self.label.setObjectName("label") self.label.setObjectName("label")
self.gridLayout.addWidget(self.label, 0, 0, 1, 1) self.gridLayout.addWidget(self.label, 0, 0, 1, 1)
self.comboBox_2 = QtWidgets.QComboBox(self.widget)
self.comboBox_2.setObjectName("comboBox_2")
self.gridLayout.addWidget(self.comboBox_2, 1, 1, 1, 1)
self.label_2 = QtWidgets.QLabel(self.widget) self.label_2 = QtWidgets.QLabel(self.widget)
self.label_2.setObjectName("label_2") self.label_2.setObjectName("label_2")
self.gridLayout.addWidget(self.label_2, 1, 0, 1, 1) self.gridLayout.addWidget(self.label_2, 1, 0, 1, 1)
@ -40,13 +53,18 @@ class Ui_Hdf_Dialog(object):
self.comboBox.setObjectName("comboBox") self.comboBox.setObjectName("comboBox")
self.gridLayout.addWidget(self.comboBox, 0, 1, 1, 1) self.gridLayout.addWidget(self.comboBox, 0, 1, 1, 1)
self.verticalLayout.addWidget(self.widget) self.verticalLayout.addWidget(self.widget)
self.widget_2 = ExpandableWidget(Hdf_Dialog) self.widget_2 = ExpandableWidget(self.splitter)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.MinimumExpanding)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.widget_2.sizePolicy().hasHeightForWidth())
self.widget_2.setSizePolicy(sizePolicy)
self.widget_2.setObjectName("widget_2") self.widget_2.setObjectName("widget_2")
self.verticalLayout.addWidget(self.widget_2) self.verticalLayout_2.addWidget(self.splitter)
self.buttonBox = QtWidgets.QDialogButtonBox(Hdf_Dialog) self.buttonBox = QtWidgets.QDialogButtonBox(Hdf_Dialog)
self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok) self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
self.buttonBox.setObjectName("buttonBox") self.buttonBox.setObjectName("buttonBox")
self.verticalLayout.addWidget(self.buttonBox) self.verticalLayout_2.addWidget(self.buttonBox)
self.retranslateUi(Hdf_Dialog) self.retranslateUi(Hdf_Dialog)
self.buttonBox.rejected.connect(Hdf_Dialog.close) self.buttonBox.rejected.connect(Hdf_Dialog.close)
@ -56,6 +74,7 @@ class Ui_Hdf_Dialog(object):
def retranslateUi(self, Hdf_Dialog): def retranslateUi(self, Hdf_Dialog):
_translate = QtCore.QCoreApplication.translate _translate = QtCore.QCoreApplication.translate
Hdf_Dialog.setWindowTitle(_translate("Hdf_Dialog", "View HDF file")) Hdf_Dialog.setWindowTitle(_translate("Hdf_Dialog", "View HDF file"))
self.label_3.setText(_translate("Hdf_Dialog", "<html><head/><body><p><span style=\" color:#000000;\">Colors: </span><span style=\" color:#1f77b4;\">Time signals and spectra</span><span style=\" color:#000000;\">, </span><span style=\" color:#ff7f0e;\">accumulations</span></p></body></html>"))
self.label.setText(_translate("Hdf_Dialog", "Label")) self.label.setText(_translate("Hdf_Dialog", "Label"))
self.label_2.setText(_translate("Hdf_Dialog", "Group")) self.label_2.setText(_translate("Hdf_Dialog", "Group"))
from ..lib.expandablewidget import ExpandableWidget from ..lib.expandablewidget import ExpandableWidget

7
nmreval/gui_qt/_py/phase_corr_dialog.py
View File

@ -2,9 +2,10 @@
# Form implementation generated from reading ui file 'resources/_ui/phase_corr_dialog.ui' # Form implementation generated from reading ui file 'resources/_ui/phase_corr_dialog.ui'
# #
# Created by: PyQt5 UI code generator 5.12.3 # Created by: PyQt5 UI code generator 5.15.4
# #
# WARNING! All changes made in this file will be lost! # WARNING: Any manual changes made to this file will be lost when pyuic5 is
# run again. Do not edit this file unless you know what you are doing.
from PyQt5 import QtCore, QtGui, QtWidgets from PyQt5 import QtCore, QtGui, QtWidgets
@ -46,6 +47,7 @@ class Ui_SignalEdit(object):
sizePolicy.setVerticalStretch(0) sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.ph0slider.sizePolicy().hasHeightForWidth()) sizePolicy.setHeightForWidth(self.ph0slider.sizePolicy().hasHeightForWidth())
self.ph0slider.setSizePolicy(sizePolicy) self.ph0slider.setSizePolicy(sizePolicy)
self.ph0slider.setWrapping(True)
self.ph0slider.setMinimum(-180.0) self.ph0slider.setMinimum(-180.0)
self.ph0slider.setMaximum(180.0) self.ph0slider.setMaximum(180.0)
self.ph0slider.setObjectName("ph0slider") self.ph0slider.setObjectName("ph0slider")
@ -61,6 +63,7 @@ class Ui_SignalEdit(object):
sizePolicy.setVerticalStretch(0) sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.ph1slider.sizePolicy().hasHeightForWidth()) sizePolicy.setHeightForWidth(self.ph1slider.sizePolicy().hasHeightForWidth())
self.ph1slider.setSizePolicy(sizePolicy) self.ph1slider.setSizePolicy(sizePolicy)
self.ph1slider.setWrapping(True)
self.ph1slider.setMinimum(-360.0) self.ph1slider.setMinimum(-360.0)
self.ph1slider.setMaximum(360.0) self.ph1slider.setMaximum(360.0)
self.ph1slider.setObjectName("ph1slider") self.ph1slider.setObjectName("ph1slider")

42
nmreval/gui_qt/_py/valueeditor.py
View File

@ -2,9 +2,10 @@
# Form implementation generated from reading ui file 'resources/_ui/valueeditor.ui' # Form implementation generated from reading ui file 'resources/_ui/valueeditor.ui'
# #
# Created by: PyQt5 UI code generator 5.12.3 # Created by: PyQt5 UI code generator 5.15.4
# #
# WARNING! All changes made in this file will be lost! # WARNING: Any manual changes made to this file will be lost when pyuic5 is
# run again. Do not edit this file unless you know what you are doing.
from PyQt5 import QtCore, QtGui, QtWidgets from PyQt5 import QtCore, QtGui, QtWidgets
@ -47,30 +48,47 @@ class Ui_MaskDialog(object):
spacerItem = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum) spacerItem = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout.addItem(spacerItem) self.horizontalLayout.addItem(spacerItem)
self.verticalLayout.addLayout(self.horizontalLayout) self.verticalLayout.addLayout(self.horizontalLayout)
self.gridLayout = QtWidgets.QGridLayout() self.line = QtWidgets.QFrame(MaskDialog)
self.gridLayout.setContentsMargins(-1, 0, -1, -1) self.line.setFrameShadow(QtWidgets.QFrame.Raised)
self.gridLayout.setSpacing(3) self.line.setLineWidth(3)
self.gridLayout.setObjectName("gridLayout") self.line.setFrameShape(QtWidgets.QFrame.HLine)
self.line.setObjectName("line")
self.verticalLayout.addWidget(self.line)
self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
self.horizontalLayout_2.setContentsMargins(-1, 0, -1, -1)
self.horizontalLayout_2.setSpacing(3)
self.horizontalLayout_2.setObjectName("horizontalLayout_2")
self.add_button = QtWidgets.QPushButton(MaskDialog) self.add_button = QtWidgets.QPushButton(MaskDialog)
icon = QtGui.QIcon.fromTheme("list-add") icon = QtGui.QIcon.fromTheme("list-add")
self.add_button.setIcon(icon) self.add_button.setIcon(icon)
self.add_button.setObjectName("add_button") self.add_button.setObjectName("add_button")
self.gridLayout.addWidget(self.add_button, 0, 0, 1, 2) self.horizontalLayout_2.addWidget(self.add_button)
self.delete_button = QtWidgets.QPushButton(MaskDialog) self.delete_button = QtWidgets.QPushButton(MaskDialog)
icon = QtGui.QIcon.fromTheme("list-remove") icon = QtGui.QIcon.fromTheme("list-remove")
self.delete_button.setIcon(icon) self.delete_button.setIcon(icon)
self.delete_button.setObjectName("delete_button") self.delete_button.setObjectName("delete_button")
self.gridLayout.addWidget(self.delete_button, 0, 2, 1, 2) self.horizontalLayout_2.addWidget(self.delete_button)
self.split_button = QtWidgets.QPushButton(MaskDialog) self.split_button = QtWidgets.QPushButton(MaskDialog)
self.split_button.setObjectName("split_button") self.split_button.setObjectName("split_button")
self.gridLayout.addWidget(self.split_button, 0, 4, 1, 2) self.horizontalLayout_2.addWidget(self.split_button)
self.verticalLayout.addLayout(self.horizontalLayout_2)
self.line_2 = QtWidgets.QFrame(MaskDialog)
self.line_2.setLineWidth(3)
self.line_2.setFrameShape(QtWidgets.QFrame.HLine)
self.line_2.setFrameShadow(QtWidgets.QFrame.Sunken)
self.line_2.setObjectName("line_2")
self.verticalLayout.addWidget(self.line_2)
self.horizontalLayout_3 = QtWidgets.QHBoxLayout()
self.horizontalLayout_3.setContentsMargins(-1, 0, -1, -1)
self.horizontalLayout_3.setSpacing(3)
self.horizontalLayout_3.setObjectName("horizontalLayout_3")
self.mask_button = QtWidgets.QPushButton(MaskDialog) self.mask_button = QtWidgets.QPushButton(MaskDialog)
self.mask_button.setObjectName("mask_button") self.mask_button.setObjectName("mask_button")
self.gridLayout.addWidget(self.mask_button, 1, 0, 1, 3) self.horizontalLayout_3.addWidget(self.mask_button)
self.unmaskbutton = QtWidgets.QPushButton(MaskDialog) self.unmaskbutton = QtWidgets.QPushButton(MaskDialog)
self.unmaskbutton.setObjectName("unmaskbutton") self.unmaskbutton.setObjectName("unmaskbutton")
self.gridLayout.addWidget(self.unmaskbutton, 1, 3, 1, 3) self.horizontalLayout_3.addWidget(self.unmaskbutton)
self.verticalLayout.addLayout(self.gridLayout) self.verticalLayout.addLayout(self.horizontalLayout_3)
self.label.setBuddy(self.spinBox) self.label.setBuddy(self.spinBox)
self.retranslateUi(MaskDialog) self.retranslateUi(MaskDialog)

2
nmreval/gui_qt/data/shift_graphs.py
View File

@ -7,7 +7,7 @@ from ...lib.colors import Tab10
from ..Qt import QtGui, QtCore, QtWidgets from ..Qt import QtGui, QtCore, QtWidgets
from .._py.shift_scale_dialog import Ui_shift_dialog from .._py.shift_scale_dialog import Ui_shift_dialog
from ..lib.pg_objects import PlotItem from ..lib.pg_objects import PlotItem
from ..lib.utils import SciSpinBox from ..lib.spinboxes import SciSpinBox
class QShift(QtWidgets.QDialog, Ui_shift_dialog): class QShift(QtWidgets.QDialog, Ui_shift_dialog):

26
nmreval/gui_qt/data/signaledit/phase_dialog.py
View File

@ -1,8 +1,9 @@
import numpy as np import numpy as np
import pyqtgraph as pg from pyqtgraph import mkPen
from numpy import inf, linspace from numpy import inf, linspace
from numpy.fft import fft, fftfreq, fftshift from numpy.fft import fft, fftfreq, fftshift
from ...lib.pg_objects import PlotItem, LogInfiniteLine
from ....lib.importer import find_models from ....lib.importer import find_models
from ....math import apodization as apodization from ....math import apodization as apodization
from ....utils.text import convert from ....utils.text import convert
@ -24,10 +25,19 @@ class QPreviewDialogs(QtWidgets.QDialog):
self.mode = '' self.mode = ''
def setRange(self, xlim: list, ylim: list, logmode: list[bool]):
self.graphicsView.getPlotItem().setLogMode(x=logmode[0], y=logmode[1])
if logmode[0]:
xlim = [np.log10(x) for x in xlim]
if logmode[1]:
ylim = [np.log10(y) for y in ylim]
self.graphicsView.setRange(xRange=xlim, yRange=ylim, padding=0, disableAutoRange=True)
def add_data(self, x, y): def add_data(self, x, y):
self.data.append((x, y)) self.data.append((x, y))
real_plt = pg.PlotDataItem(x=x, y=y.real, pen=pg.mkColor('b')) real_plt = PlotItem(x=x, y=y.real, pen=mkPen('b'))
imag_plt = pg.PlotDataItem(x=x, y=y.imag, pen=pg.mkColor('r')) imag_plt = PlotItem(x=x, y=y.imag, pen=mkPen('r'))
self.graphs.append((real_plt, imag_plt)) self.graphs.append((real_plt, imag_plt))
self.graphicsView.addItem(real_plt) self.graphicsView.addItem(real_plt)
self.graphicsView.addItem(imag_plt) self.graphicsView.addItem(imag_plt)
@ -70,7 +80,7 @@ class QPhasedialog(QPreviewDialogs, Ui_SignalEdit):
self.mode = 'ph' self.mode = 'ph'
self.pvt_line = pg.InfiniteLine(pos=0, movable=True) self.pvt_line = LogInfiniteLine(pos=0, movable=True)
self.graphicsView.addItem(self.pvt_line) self.graphicsView.addItem(self.pvt_line)
self.pvt_line.sigPositionChanged.connect(self.move_line) self.pvt_line.sigPositionChanged.connect(self.move_line)
@ -109,7 +119,7 @@ class QApodDialog(QPreviewDialogs, Ui_ApodEdit):
self.apodcombobox.addItem(ap().name) self.apodcombobox.addItem(ap().name)
self.apodcombobox.blockSignals(False) self.apodcombobox.blockSignals(False)
self.apod_graph = pg.PlotDataItem(x=[], y=[]) self.apod_graph = PlotItem(x=[], y=[])
self.graphicsView.addItem(self.apod_graph) self.graphicsView.addItem(self.apod_graph)
self.mode = 'ap' self.mode = 'ap'
@ -117,14 +127,14 @@ class QApodDialog(QPreviewDialogs, Ui_ApodEdit):
self.change_apodization(0) self.change_apodization(0)
def add_data(self, x, y): def add_data(self, x, y):
real_plt = pg.PlotDataItem(x=x, y=y.real, pen=pg.mkPen('b')) real_plt = PlotItem(x=x, y=y.real, pen=mkPen('b'))
# imag_plt = pg.PlotDataItem(x=x, y=y.imag, pen=pg.mkPen('r')) # imag_plt = (x=x, y=y.imag, pen=pg.mkPen('r'))
self.graphicsView.addItem(real_plt) self.graphicsView.addItem(real_plt)
# self.graphicsView.addItem(imag_plt) # self.graphicsView.addItem(imag_plt)
y_fft = fftshift(fft(y)) y_fft = fftshift(fft(y))
x_fft = fftshift(fftfreq(len(x), d=x[1]-x[0])) x_fft = fftshift(fftfreq(len(x), d=x[1]-x[0]))
real_plt_fft = pg.PlotDataItem(x=x_fft, y=y_fft.real, pen=pg.mkPen('b')) real_plt_fft = PlotItem(x=x_fft, y=y_fft.real, pen=mkPen('b'))
# imag_plt_fft = pg.PlotDataItem(x=x_fft, y=y_fft.imag, pen=pg.mkPen('b')) # imag_plt_fft = pg.PlotDataItem(x=x_fft, y=y_fft.imag, pen=pg.mkPen('b'))
self.graphicsView_2.addItem(real_plt_fft) self.graphicsView_2.addItem(real_plt_fft)
# self.graphicsView_2.addItem(imag_plt_fft) # self.graphicsView_2.addItem(imag_plt_fft)

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

@ -61,10 +61,10 @@ class QHdfViewer(QtWidgets.QDialog, Ui_Hdf_Dialog):
label_item.setFlags(QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsUserCheckable | QtCore.Qt.ItemIsSelectable) label_item.setFlags(QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsUserCheckable | QtCore.Qt.ItemIsSelectable)
label_item.setCheckState(0, QtCore.Qt.Unchecked) label_item.setCheckState(0, QtCore.Qt.Unchecked)
if child.type == 'signal': if child.type == 'signal':
label_item.setBackground(0, QtGui.QBrush(QtGui.QColor('cyan'))) label_item.setBackground(0, QtGui.QBrush(QtGui.QColor(31, 119, 180)))
label_item.setCheckState(1, QtCore.Qt.Unchecked) label_item.setCheckState(1, QtCore.Qt.Unchecked)
elif child.type == 'points': elif child.type == 'points':
label_item.setBackground(0, QtGui.QBrush(QtGui.QColor('red'))) label_item.setBackground(0, QtGui.QBrush(QtGui.QColor(255, 127, 14)))
item.addChild(label_item) item.addChild(label_item)
self._populate_tree(child, label_item) self._populate_tree(child, label_item)

4
nmreval/gui_qt/lib/namespace.py
View File

@ -137,6 +137,7 @@ class Namespace:
class QNamespaceWidget(QtWidgets.QWidget, Ui_Form): class QNamespaceWidget(QtWidgets.QWidget, Ui_Form):
selected = QtCore.pyqtSignal(str) selected = QtCore.pyqtSignal(str)
sendKey = QtCore.pyqtSignal(str)
def __init__(self, parent=None): def __init__(self, parent=None):
super().__init__(parent=parent) super().__init__(parent=parent)
@ -186,7 +187,9 @@ class QNamespaceWidget(QtWidgets.QWidget, Ui_Form):
value_item.setFlags(QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsEnabled) value_item.setFlags(QtCore.Qt.ItemIsSelectable | QtCore.Qt.ItemIsEnabled)
key_item.setData(QtCore.Qt.UserRole, alias) key_item.setData(QtCore.Qt.UserRole, alias)
key_item.setData(QtCore.Qt.UserRole+1, entry)
value_item.setData(QtCore.Qt.UserRole, alias) value_item.setData(QtCore.Qt.UserRole, alias)
value_item.setData(QtCore.Qt.UserRole+1, entry)
row = self.namespace_table.rowCount() row = self.namespace_table.rowCount()
self.namespace_table.setRowCount(row+1) self.namespace_table.setRowCount(row+1)
@ -209,3 +212,4 @@ class QNamespaceWidget(QtWidgets.QWidget, Ui_Form):
@QtCore.pyqtSlot(QtWidgets.QTableWidgetItem, name='on_namespace_table_itemDoubleClicked') @QtCore.pyqtSlot(QtWidgets.QTableWidgetItem, name='on_namespace_table_itemDoubleClicked')
def item_selected(self, item: QtWidgets.QTableWidgetItem): def item_selected(self, item: QtWidgets.QTableWidgetItem):
self.selected.emit(item.data(QtCore.Qt.UserRole)) self.selected.emit(item.data(QtCore.Qt.UserRole))
self.sendKey.emit(item.data(QtCore.Qt.UserRole+1))

45
nmreval/gui_qt/lib/spinboxes.py Normal file
View File

@ -0,0 +1,45 @@
from math import inf
from ..Qt import QtWidgets, QtGui
class SciSpinBox(QtWidgets.QDoubleSpinBox):
def __init__(self, parent=None):
super().__init__(parent=parent)
self.validator = QtGui.QDoubleValidator(self)
self.setMinimum(-inf)
self.setMaximum(inf)
self.setDecimals(1000)
self.precision = 0.001
self._prev_value = float(self.lineEdit().text())
def valueFromText(self, text: str) -> float:
try:
self._prev_value = float(self.cleanText())
except ValueError:
pass
return self._prev_value
def textFromValue(self, value: float) -> str:
if value == 0:
return '0'
else:
return f'{value:.3e}'
def stepBy(self, step: int):
self._prev_value = self.value()
new_value = self._prev_value
if new_value != 0.0:
new_value *= 10**(step/19.)
else:
new_value = 0.001
self.setValue(new_value)
self.lineEdit().setText(f'{new_value:.3e}')
def validate(self, text, pos):
return self.validator.validate(text, pos)

43
nmreval/gui_qt/lib/utils.py
View File

@ -1,4 +1,3 @@
from math import inf
from contextlib import contextmanager from contextlib import contextmanager
from numpy import linspace from numpy import linspace
from scipy.interpolate import interp1d from scipy.interpolate import interp1d
@ -17,48 +16,6 @@ def busy_cursor():
QtWidgets.QApplication.restoreOverrideCursor() QtWidgets.QApplication.restoreOverrideCursor()
class SciSpinBox(QtWidgets.QDoubleSpinBox):
def __init__(self, parent=None):
super().__init__(parent=parent)
self.validator = QtGui.QDoubleValidator(self)
self.setMinimum(-inf)
self.setMaximum(inf)
self.setDecimals(1000)
self.precision = 0.001
self._prev_value = float(self.lineEdit().text())
def valueFromText(self, text: str) -> float:
try:
self._prev_value = float(self.cleanText())
except ValueError:
pass
return self._prev_value
def textFromValue(self, value: float) -> str:
if value == 0:
return '0'
else:
return f'{value:.3e}'
def stepBy(self, step: int):
self._prev_value = self.value()
new_value = self._prev_value
if new_value != 0.0:
new_value *= 10**(step/19.)
else:
new_value = 0.001
self.setValue(new_value)
self.lineEdit().setText(f'{new_value:.3e}')
def validate(self, text, pos):
return self.validator.validate(text, pos)
class RdBuCMap: class RdBuCMap:
# taken from Excel sheet from colorbrewer.org # taken from Excel sheet from colorbrewer.org
_rdbu = [ _rdbu = [

3
nmreval/gui_qt/main/mainwindow.py
View File

@ -714,6 +714,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
@QtCore.pyqtSlot(str) @QtCore.pyqtSlot(str)
def do_preview(self, mode): def do_preview(self, mode):
if mode == 'ap': if mode == 'ap':
dialog = QApodDialog(parent=self) dialog = QApodDialog(parent=self)
elif mode == 'ph': elif mode == 'ph':
@ -721,6 +722,8 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
else: else:
raise ValueError('Unknown preview mode %s' % str(mode)) raise ValueError('Unknown preview mode %s' % str(mode))
dialog.setRange(*self.current_graph_widget.ranges, self.current_graph_widget.log)
for sid in self.current_graph_widget.active: for sid in self.current_graph_widget.active:
data_mode = self.management[sid].mode data_mode = self.management[sid].mode
tobeadded = False tobeadded = False

11
nmreval/io/hdfreader.py
View File

@ -51,6 +51,13 @@ class HdfNode:
self.children = OrderedDict() self.children = OrderedDict()
self.children[key] = value self.children[key] = value
def __contains__(self, key):
if self.children is None:
return False
return key in self.children
def clear(self): def clear(self):
self.name = '' self.name = ''
self.type = 'group' self.type = 'group'
@ -386,3 +393,7 @@ class HdfReader(HdfNode):
pass pass
return value return value
def get_scripts(self) -> tuple[str, str]:
return unicode_(self.file['scripts/experiment_script'][()]), \
unicode_(self.file['scripts/result_script'][()])

4
nmreval/math/kww.py
View File

@ -296,8 +296,8 @@ def _kww_sin_single(w, tau, beta):
sign = np.sign(_w) sign = np.sign(_w)
low_approx = _w < _kwwc_lim_low(beta) low_approx = _w < _kwws_lim_low(beta)
high_approx = _w > _kwwc_lim_hig(beta) high_approx = _w > _kwws_lim_hig(beta)
mid_integration = ~(low_approx | high_approx) mid_integration = ~(low_approx | high_approx)
ret_val = np.zeros_like(_w, dtype=float) ret_val = np.zeros_like(_w, dtype=float)

9
nmreval/math/logfourier.py
View File

@ -20,7 +20,7 @@ and
\sum_{i=0}^{N-1} \frac{f(t_{i+i}) - f(t_i)}{f(t_{i+i}) - f(t_i)}{t_{i+1} - t_i} \sum_{i=0}^{N-1} \frac{f(t_{i+i}) - f(t_i)}{f(t_{i+i}) - f(t_i)}{t_{i+1} - t_i}
\frac{\sin(\omega t_{i+1}) - \sin(\omega t_i)}{\omega^2} \frac{\sin(\omega t_{i+1}) - \sin(\omega t_i)}{\omega^2}
More details can befound in [Blo] More details can be found in [Blo]
[Blo] Blochowicz, Th.: Ph.D. Thesis, Universität Bayreuth (2003) [Blo] Blochowicz, Th.: Ph.D. Thesis, Universität Bayreuth (2003)
@ -30,7 +30,7 @@ More details can befound in [Blo]
def logft_cos(x, y, new_x=None): def logft_cos(x, y, new_x=None):
n = x.size n = x.size
if new_x is None: if new_x is None:
new_x = 2 * np.pi * np.geomspace(1 / np.max(x), 1 / np.min(x), num=n) new_x = 2*np.pi * np.geomspace(1/np.max(x), 1/np.min(x), num=n)
dydx = np.diff(y) / np.diff(x) dydx = np.diff(y) / np.diff(x)
@ -54,7 +54,7 @@ def logft_cos(x, y, new_x=None):
def logft_sin(x, y, new_x=None): def logft_sin(x, y, new_x=None):
n = x.size n = x.size
if new_x is None: if new_x is None:
new_x = 2 * np.pi * np.geomspace(1 / np.max(x), 1 / np.min(x), num=n) new_x = 2*np.pi * np.geomspace(1/np.max(x), 1/np.min(x), num=n)
dydx = np.diff(y) / np.diff(x) dydx = np.diff(y) / np.diff(x)
@ -79,9 +79,10 @@ def logft_sin(x, y, new_x=None):
def logft_cmplx(x, y, new_x=None, backward: bool = False): def logft_cmplx(x, y, new_x=None, backward: bool = False):
n = x.size n = x.size
if new_x is None: if new_x is None:
new_x = 2 * np.pi * np.logspace(-np.log10(np.max(x)), -np.log10(np.min(x)), num=n) new_x = 2 * np.pi * np.geomspace(1/np.max(x), 1/np.min(x), num=n)
dydx = np.diff(y) / np.diff(x) dydx = np.diff(y) / np.diff(x)
sign = 2*backward - 1 sign = 2*backward - 1
if n < 5000: if n < 5000:
wt = new_x[:, None] * x[None, :] wt = new_x[:, None] * x[None, :]

11
nmreval/models/__init__.py
View File

@ -5,6 +5,9 @@ Fit functions (:mod:`nmreval.models`)
.. currentmodule:: nmreval.models .. currentmodule:: nmreval.models
Basic functions
^^^^^^^^^^^^^^^
.. autosummary:: .. autosummary::
:toctree: generated :toctree: generated
:nosignatures: :nosignatures:
@ -20,6 +23,14 @@ Fit functions (:mod:`nmreval.models`)
Log Log
Sine Sine
Correlation functions
^^^^^^^^^^^^^^^^^^^^^
.. autosummary::
:toctree: generated
Exponential
""" """
from .basic import * from .basic import *

109
nmreval/models/bds.py
View File

@ -88,7 +88,33 @@ class EpsInfty:
return ret_val return ret_val
class CCwithHFW: class _HNWithHF:
name = 'HN + HF wing'
type = 'Dielectric Spectroscopy'
equation = r'\Delta\epsilon HN(\omega, \tau, \alpha, \gamma) / CD(\omega, \tau_{c}, \alpha\gamma-\delta)'
params = [r'\Delta\epsilon', r'\tau', r'\alpha', r'\gamma', r'\tau_{c}', '\delta']
bounds = [(0, None), (0, None), (0, 1), (0, 1), (0, None), (0, 1)]
iscomplex = True
@staticmethod
def func(x, deps, tau, alpha, gamma, tauc, delta, complex_mode: int = 0):
w = 2 * np.pi * x
numerator = (1 + 1j*w*tauc) ** (gamma-delta)
denominator = (1 + (1j*w*tau)**alpha) ** gamma
epsilon = deps * np.conjugate(numerator / denominator)
if complex_mode == 0:
return epsilon
elif complex_mode == 1:
return epsilon.real
elif complex_mode == 2:
return epsilon.imag
else:
raise ValueError(f'{complex_mode!r} has not value 0, 1, or 2')
class CCWithHF:
name = 'CC + HF wing' name = 'CC + HF wing'
type = 'Dielectric Spectroscopy' type = 'Dielectric Spectroscopy'
equation = r'\Delta\epsilon CC(\omega, \tau, \alpha) / CD(\omega, \tau_{c}, \beta-\delta)' equation = r'\Delta\epsilon CC(\omega, \tau, \alpha) / CD(\omega, \tau_{c}, \beta-\delta)'
@ -98,23 +124,10 @@ class CCwithHFW:
@staticmethod @staticmethod
def func(x, deps, tau, alpha, tauc, delta, complex_mode: int = 0): def func(x, deps, tau, alpha, tauc, delta, complex_mode: int = 0):
w = 2*np.pi*x return _HNWithHF.func(x, deps, tau, alpha, 1, tauc, delta, complex_mode=complex_mode)
numerator = (1 + 1j*w*tauc)**(alpha-delta)
denominator = 1 + (1j*w*tau)**alpha
epsilon = deps * np.conjugate(numerator / denominator)
if complex_mode == 0:
return epsilon
elif complex_mode == 1:
return epsilon.real
elif complex_mode == 2:
return epsilon.imag
else:
raise ValueError(f'{complex_mode!r} has not value 0, 1, or 2')
class CDwithHFW: class CDWithHF:
name = 'CD + HF wing' name = 'CD + HF wing'
type = 'Dielectric Spectroscopy' type = 'Dielectric Spectroscopy'
equation = r'\Delta\epsilon CD(\omega, \tau, \gamma) / CD(\omega, \tau_{c}, \gamma-\delta)' equation = r'\Delta\epsilon CD(\omega, \tau, \gamma) / CD(\omega, \tau_{c}, \gamma-\delta)'
@ -124,20 +137,7 @@ class CDwithHFW:
@staticmethod @staticmethod
def func(x, deps, tau, gamma, tauc, delta, complex_mode: int = 0): def func(x, deps, tau, gamma, tauc, delta, complex_mode: int = 0):
w = 2*np.pi*x return _HNWithHF.func(x, deps, tau, 1, gamma, tauc, delta, complex_mode=complex_mode)
numerator = (1 + 1j*w*tauc)**(gamma-delta)
denominator = (1 + 1j*w*tau)**gamma
epsilon = deps * np.conjugate(numerator / denominator)
if complex_mode == 0:
return epsilon
elif complex_mode == 1:
return epsilon.real
elif complex_mode == 2:
return epsilon.imag
else:
raise ValueError(f'{complex_mode!r} has not value 0, 1, or 2')
class PowerLawBDS: class PowerLawBDS:
@ -232,3 +232,52 @@ class DerivativeColeDavidson:
denom = (1 + omtau**2)**((1+g)/2.) denom = (1 + omtau**2)**((1+g)/2.)
return eps * np.pi * numer / denom / 2. return eps * np.pi * numer / denom / 2.
class _DerivativeHNWithHF:
name = 'Derivative (HN + HF wing)'
type = 'Dielectric Spectroscopy'
params = [r'\Delta\epsilon', r'\tau', r'\alpha', r'\gamma', r'\tau_{c}', r'\delta']
bounds = [(0, None), (0, None), (0, 1), (0, 1), (0, None), (0, 1)]
@staticmethod
def func(x, deps, tau, alpha, gamma, tauc, delta):
w = 2*np.pi*x
a_pi2 = alpha*np.pi/2
w_lamb = (w*tau)**alpha
w_mu = w*tauc
ag_d = alpha*gamma - delta
phi = np.sin(a_pi2) * w_lamb / (1+np.cos(a_pi2) * w_lamb)
chi = ag_d*np.arctan(w_mu) - gamma*np.arctan(phi)
m_squared = 1 + w_mu**2
l_squared = 1 + 2*np.cos(a_pi2)*w_lamb + w_lamb**2
term1 = (ag_d * w_mu**2 / m_squared - alpha*gamma * w_lamb * (w_lamb + np.cos(a_pi2)) / l_squared) * np.cos(chi)
term2 = (ag_d * w_mu / m_squared - alpha*gamma*np.sin(a_pi2) * w_lamb / l_squared) * np.sin(chi)
return deps * (term2 - term1) * m_squared**(ag_d/2) / l_squared**(gamma/2)
class DerivativeCCWithHF:
name = 'Derivative (CC + HF wing)'
type = 'Dielectric Spectroscopy'
params = [r'\Delta\epsilon', r'\tau', r'\alpha', r'\tau_{c}', r'\delta']
bounds = [(0, None), (0, None), (0, 1), (0, None), (0, 1)]
@staticmethod
def func(x, deps, tau, alpha, tauc, delta):
return _DerivativeHNWithHF.func(x, deps, tau, alpha, 1, tauc, delta)
class DerivativeCDWithHF:
name = 'Derivative (CD + HF wing)'
type = 'Dielectric Spectroscopy'
params = [r'\Delta\epsilon', r'\tau', r'\gamma', r'\tau_{c}', r'\delta']
bounds = [(0, None), (0, None), (0, 1), (0, None), (0, 1)]
@staticmethod
def func(x, deps, tau, gamma, tauc, delta):
return _DerivativeHNWithHF.func(x, deps, tau, 1, gamma, tauc, delta)

23
nmreval/models/correlationfuncs.py
View File

@ -1,3 +1,11 @@
"""
*********************
Correlation functions
*********************
Decay functions (KWW, ML,...)
"""
import numpy as np import numpy as np
from scipy.special import gammaincc from scipy.special import gammaincc
@ -5,6 +13,9 @@ from ..math.mittagleffler import mlf
class Exponential: class Exponential:
"""
Stretched exponential function
"""
type = 'Correlation function' type = 'Correlation function'
name = 'Stretched Exponential' name = 'Stretched Exponential'
equation = r'C*exp(-(x/\tau)^{\beta})' equation = r'C*exp(-(x/\tau)^{\beta})'
@ -12,6 +23,18 @@ class Exponential:
@staticmethod @staticmethod
def func(x, c, x0, beta): def func(x, c, x0, beta):
r"""
Stretched exponential function
.. math::
x = c\exp(-x/x_0)
Args:
x (array-like): Input values
c (float): Amplitude
x0 (float):
beta (float): Stretching parameter
"""
return c*np.exp(-(x/x0)**beta) return c*np.exp(-(x/x0)**beta)

2
nmreval/models/fieldcycling.py
View File

@ -49,7 +49,7 @@ class ColeColeFC(_AbstractFC):
relax = Relaxation(distribution=ColeCole) relax = Relaxation(distribution=ColeCole)
class ColeDavidsionFC(_AbstractFC): class ColeDavidsonFC(_AbstractFC):
name = 'Cole-Davidson' name = 'Cole-Davidson'
params = _AbstractFC.params + [r'\gamma'] params = _AbstractFC.params + [r'\gamma']
bounds = _AbstractFC.bounds + [(0, 1)] bounds = _AbstractFC.bounds + [(0, 1)]

2
requirements.txt
View File

@ -4,5 +4,5 @@ scipy
pyqtgraph pyqtgraph
bsddb3 bsddb3
h5py h5py
PyQt5 pyqt

6
resources/_ui/editsignalwidget.ui
View File

@ -176,6 +176,9 @@
</property> </property>
<item row="5" column="1"> <item row="5" column="1">
<widget class="QDoubleSpinBox" name="ph1slider"> <widget class="QDoubleSpinBox" name="ph1slider">
<property name="wrapping">
<bool>true</bool>
</property>
<property name="minimum"> <property name="minimum">
<double>-360.000000000000000</double> <double>-360.000000000000000</double>
</property> </property>
@ -229,6 +232,9 @@
<verstretch>0</verstretch> <verstretch>0</verstretch>
</sizepolicy> </sizepolicy>
</property> </property>
<property name="wrapping">
<bool>true</bool>
</property>
<property name="minimum"> <property name="minimum">
<double>-180.000000000000000</double> <double>-180.000000000000000</double>
</property> </property>

136
resources/_ui/hdftree.ui
View File

@ -13,68 +13,88 @@
<property name="windowTitle"> <property name="windowTitle">
<string>View HDF file</string> <string>View HDF file</string>
</property> </property>
<layout class="QVBoxLayout" name="verticalLayout"> <layout class="QVBoxLayout" name="verticalLayout_2">
<property name="spacing">
<number>3</number>
</property>
<property name="leftMargin">
<number>4</number>
</property>
<property name="topMargin">
<number>4</number>
</property>
<property name="rightMargin">
<number>4</number>
</property>
<property name="bottomMargin">
<number>4</number>
</property>
<item> <item>
<layout class="QVBoxLayout" name="verticalLayout_3"/> <widget class="QLabel" name="label_3">
</item> <property name="text">
<item> <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;&lt;span style=&quot; color:#000000;&quot;&gt;Colors: &lt;/span&gt;&lt;span style=&quot; color:#1f77b4;&quot;&gt;Time signals and spectra&lt;/span&gt;&lt;span style=&quot; color:#000000;&quot;&gt;, &lt;/span&gt;&lt;span style=&quot; color:#ff7f0e;&quot;&gt;accumulations&lt;/span&gt;&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
<widget class="QWidget" name="widget" native="true"> </property>
<layout class="QGridLayout" name="gridLayout"> <property name="textFormat">
<property name="leftMargin"> <enum>Qt::RichText</enum>
<number>0</number> </property>
</property>
<property name="topMargin">
<number>0</number>
</property>
<property name="rightMargin">
<number>0</number>
</property>
<property name="bottomMargin">
<number>0</number>
</property>
<property name="spacing">
<number>2</number>
</property>
<item row="1" column="1">
<widget class="QComboBox" name="comboBox_2"/>
</item>
<item row="0" column="0">
<widget class="QLabel" name="label">
<property name="text">
<string>Label</string>
</property>
</widget>
</item>
<item row="1" column="0">
<widget class="QLabel" name="label_2">
<property name="text">
<string>Group</string>
</property>
</widget>
</item>
<item row="0" column="1">
<widget class="QComboBox" name="comboBox"/>
</item>
</layout>
</widget> </widget>
</item> </item>
<item> <item>
<widget class="ExpandableWidget" name="widget_2" native="true"/> <widget class="QSplitter" name="splitter">
<property name="orientation">
<enum>Qt::Vertical</enum>
</property>
<property name="childrenCollapsible">
<bool>false</bool>
</property>
<widget class="QWidget" name="horizontalLayoutWidget">
<layout class="QVBoxLayout" name="verticalLayout">
<property name="spacing">
<number>0</number>
</property>
<property name="bottomMargin">
<number>0</number>
</property>
<item>
<layout class="QVBoxLayout" name="verticalLayout_3"/>
</item>
<item>
<widget class="QWidget" name="widget" native="true">
<layout class="QGridLayout" name="gridLayout">
<property name="leftMargin">
<number>0</number>
</property>
<property name="topMargin">
<number>0</number>
</property>
<property name="rightMargin">
<number>0</number>
</property>
<property name="bottomMargin">
<number>0</number>
</property>
<property name="spacing">
<number>2</number>
</property>
<item row="0" column="0">
<widget class="QLabel" name="label">
<property name="text">
<string>Label</string>
</property>
</widget>
</item>
<item row="1" column="1">
<widget class="QComboBox" name="comboBox_2"/>
</item>
<item row="1" column="0">
<widget class="QLabel" name="label_2">
<property name="text">
<string>Group</string>
</property>
</widget>
</item>
<item row="0" column="1">
<widget class="QComboBox" name="comboBox"/>
</item>
</layout>
</widget>
</item>
</layout>
</widget>
<widget class="ExpandableWidget" name="widget_2" native="true">
<property name="sizePolicy">
<sizepolicy hsizetype="Preferred" vsizetype="MinimumExpanding">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
</widget>
</widget>
</item> </item>
<item> <item>
<widget class="QDialogButtonBox" name="buttonBox"> <widget class="QDialogButtonBox" name="buttonBox">

6
resources/_ui/phase_corr_dialog.ui
View File

@ -69,6 +69,9 @@
<verstretch>0</verstretch> <verstretch>0</verstretch>
</sizepolicy> </sizepolicy>
</property> </property>
<property name="wrapping">
<bool>true</bool>
</property>
<property name="minimum"> <property name="minimum">
<double>-180.000000000000000</double> <double>-180.000000000000000</double>
</property> </property>
@ -95,6 +98,9 @@
<verstretch>0</verstretch> <verstretch>0</verstretch>
</sizepolicy> </sizepolicy>
</property> </property>
<property name="wrapping">
<bool>true</bool>
</property>
<property name="minimum"> <property name="minimum">
<double>-360.000000000000000</double> <double>-360.000000000000000</double>
</property> </property>

49
resources/_ui/valueeditor.ui
View File

@ -96,14 +96,27 @@
</layout> </layout>
</item> </item>
<item> <item>
<layout class="QGridLayout" name="gridLayout"> <widget class="Line" name="line">
<property name="topMargin"> <property name="frameShadow">
<number>0</number> <enum>QFrame::Raised</enum>
</property> </property>
<property name="lineWidth">
<number>3</number>
</property>
<property name="orientation">
<enum>Qt::Horizontal</enum>
</property>
</widget>
</item>
<item>
<layout class="QHBoxLayout" name="horizontalLayout_2">
<property name="spacing"> <property name="spacing">
<number>3</number> <number>3</number>
</property> </property>
<item row="0" column="0" colspan="2"> <property name="topMargin">
<number>0</number>
</property>
<item>
<widget class="QPushButton" name="add_button"> <widget class="QPushButton" name="add_button">
<property name="text"> <property name="text">
<string>Add row</string> <string>Add row</string>
@ -114,7 +127,7 @@
</property> </property>
</widget> </widget>
</item> </item>
<item row="0" column="2" colspan="2"> <item>
<widget class="QPushButton" name="delete_button"> <widget class="QPushButton" name="delete_button">
<property name="text"> <property name="text">
<string>Delete rows</string> <string>Delete rows</string>
@ -125,14 +138,34 @@
</property> </property>
</widget> </widget>
</item> </item>
<item row="0" column="4" colspan="2"> <item>
<widget class="QPushButton" name="split_button"> <widget class="QPushButton" name="split_button">
<property name="text"> <property name="text">
<string>Split after selection</string> <string>Split after selection</string>
</property> </property>
</widget> </widget>
</item> </item>
<item row="1" column="0" colspan="3"> </layout>
</item>
<item>
<widget class="Line" name="line_2">
<property name="lineWidth">
<number>3</number>
</property>
<property name="orientation">
<enum>Qt::Horizontal</enum>
</property>
</widget>
</item>
<item>
<layout class="QHBoxLayout" name="horizontalLayout_3">
<property name="spacing">
<number>3</number>
</property>
<property name="topMargin">
<number>0</number>
</property>
<item>
<widget class="QPushButton" name="mask_button"> <widget class="QPushButton" name="mask_button">
<property name="toolTip"> <property name="toolTip">
<string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Masked rows are shown in green&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string> <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Masked rows are shown in green&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
@ -142,7 +175,7 @@
</property> </property>
</widget> </widget>
</item> </item>
<item row="1" column="3" colspan="3"> <item>
<widget class="QPushButton" name="unmaskbutton"> <widget class="QPushButton" name="unmaskbutton">
<property name="text"> <property name="text">
<string>Show all</string> <string>Show all</string>

47
setup.cfg
View File

@ -1,47 +0,0 @@
[metadata]
name = nmreval
version = 0.1
description = Evaluation of data
long_description = file: README.md
author = Dominik Demuth
author_email = dominik.demuth@physik.tu-darmstadt.de
install_requires =
numpy
scipy
matplotlib
bsddb3
pyqtgraph
pyqt
h5py
keywords = nmr, physics, science
classifiers =
Development Status :: 3 - Alpha
Intended Audience :: End Users/Desktop
Intended Audience :: Science/Research
Topic :: Scientific/Engineering :: Physics
Topic :: Scientific/Engineering :: Visualization
Programming Language :: Python :: 3
Programming Language :: Python :: 3.7
Programming Language :: Python :: 3.8
Programming Language :: Python :: 3.9
Programming Language :: Python :: 3.10
Programming Language :: Python :: 3 :: Only
license = BSD 3-Clause License
[options]
include_package_data = True
packages = find:
scripts = bin/evaluate.py
[options.packages.find]
include =
nmreval*
resources*
[options.package_data]
* = *.txt, *.npz, *.png, *.json

74
setup.py
View File

@ -1,74 +1,4 @@
"""A setuptools based setup module.
See:
https://packaging.python.org/guides/distributing-packages-using-setuptools/
https://github.com/pypa/sampleproject
"""
# Always prefer setuptools over distutils # Always prefer setuptools over distutils
from setuptools import setup, find_packages from setuptools import setup
import pathlib
here = pathlib.Path(__file__).parent.resolve() setup()
# Get the long description from the README file
long_description = (here / 'README.md').read_text(encoding='utf-8')
# Arguments marked as "Required" below must be included for upload to PyPI.
# Fields marked as "Optional" may be commented out.
setup(
# name='nmreval', # Required
# version='0.1', # Required
# description='A sample Python project', # Optional
# long_description=long_description, # Optional
# long_description_content_type='text/markdown', # Optional (see note above)
# url='https://chaos3.fkp.physik.tu-darmstadt.de/source/nmreval/', # Optional
# author='Dominik Demuth', # Optional
# author_email='dominik.demuth@physik.tu-darmstadt.de', # Optional
# classifiers=[ # Optional
# 'Development Status :: 3 - Alpha',
# 'Intended Audience :: End Users/Desktop',
# 'Intended Audience :: Science/Research',
# 'Topic :: Scientific/Engineering :: Physics',
# 'Topic :: Scientific/Engineering :: Visualization',
# 'License :: OSI Approved :: BSD 3-Clause License',
# 'Programming Language :: Python :: 3',
# 'Programming Language :: Python :: 3.7',
# 'Programming Language :: Python :: 3.8',
# 'Programming Language :: Python :: 3.9',
# "Programming Language :: Python :: 3.10",
# 'Programming Language :: Python :: 3 :: Only',
# ],
#
# keywords='nmr, physics, science', # Optional
# package_dir={'': '.'}, # Optional
# packages=find_packages(where='.'), # Required
# include_package_data=True,
# python_requires='>=3.7',
# install_requires=[
# 'numpy',
# 'scipy',
# 'matplotlib',
# 'bsddb3',
# 'pyqtgraph',
# 'pyqt',
# 'h5py'
# ], # Optional
# # extras_require={ # Optional
# # 'dev': ['check-manifest'],
# # 'test': ['coverage'],
# # },
# package_data={ # Optional
# 'sample': ['package_data.dat'],
# },
# data_files=[('my_data', ['data/data_file'])], # Optional
# entry_points={ # Optional
# 'console_scripts': [
# 'evaluate=bin:evaluate',
# ],
# },
# project_urls={ # Optional
# 'Source': 'https://chaos3.fkp.physik.tu-darmstadt.de/source/nmreval/',
# },
)