202 lines
7.8 KiB
Python
202 lines
7.8 KiB
Python
from __future__ import annotations
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from nmreval.nmr.coupling import *
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from nmreval.distributions import ColeCole, ColeDavidson, HavriliakNegami, KWW, LogGaussian
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from nmreval.utils import pi
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from nmreval.utils.text import convert
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from ..Qt import QtGui, QtCore, QtWidgets
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from ..lib.forms import SelectionWidget, Widget
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from .._py.t1_calc_dialog import Ui_Dialog
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class QRelaxCalc(QtWidgets.QDialog, Ui_Dialog):
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newData = QtCore.pyqtSignal(dict)
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def __init__(self, parent=None):
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super().__init__(parent=parent)
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self.setupUi(self)
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self.graphs = {}
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self.specdens = [ColeCole, ColeDavidson, HavriliakNegami, KWW]
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self.coupling = [Quadrupolar, HomoDipolar, Czjzek]
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self.tau_parameter = []
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for line_edit in [self.ea_lineEdit, self.tau0_lineEdit, self.start_lineEdit, self.stop_lineEdit,
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self.tau0_vft_lineEdit, self.b_vft_lineEdit, self.t0_vft_lineEdit]:
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line_edit.setValidator(QtGui.QDoubleValidator())
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for s in self.specdens:
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self.specdens_combobox.addItem(s.name)
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for c in self.coupling:
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self.coupling_combobox.addItem(c.name)
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self.specdens_combobox.currentIndexChanged.connect(self.update_specdens_model)
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self.coupling_combobox.currentIndexChanged.connect(self.update_coupling_model)
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self.buttonGroup.buttonClicked.connect(self.change_axis)
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self.update_specdens_model(0)
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self.update_coupling_model(0)
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self.temp_combo_change(0)
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self.tau_combo_changed(0)
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self.change_axis(self.radioButton)
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def set_graphs(self, graphs: dict):
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self.graph_combobox.clear()
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self.tau_graph_combobox.clear()
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self.tau_graph_combobox.blockSignals(True)
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for key, (name, _) in graphs.items():
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self.graph_combobox.addItem(name, userData=key)
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self.tau_graph_combobox.addItem(name, userData=key)
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self.tau_graph_combobox.blockSignals(False)
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self.graphs = graphs
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self.update_specdens_model(self.specdens_combobox.currentIndex())
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self.update_coupling_model(self.coupling_combobox.currentIndex())
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self.tau_graph_changed(self.tau_graph_combobox.currentIndex())
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def update_graphs(self, graphs: list[tuple[str, str]]):
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current_id = self.graph_combobox.currentData()
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self.graph_combobox.clear()
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for (gid, name) in graphs:
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self.graph_combobox.addItem(name, userData=gid)
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self.graph_combobox.setCurrentIndex(self.graph_combobox.findData(current_id, QtCore.Qt.UserRole))
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@QtCore.pyqtSlot(int, name='on_graph_checkbox_stateChanged')
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def changed_state(self, checked):
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self.graph_combobox.setEnabled(checked != QtCore.Qt.Checked)
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@QtCore.pyqtSlot(int, name='on_tau_graph_combobox_currentIndexChanged')
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def tau_graph_changed(self, idx: int):
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key = self.tau_graph_combobox.itemData(idx)
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self.tau_set_combobox.clear()
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if self.graphs:
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for (set_key, set_name) in self.graphs[key][1]:
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self.tau_set_combobox.addItem(set_name, userData=set_key)
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@QtCore.pyqtSlot(QtWidgets.QAbstractButton)
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def change_axis(self, bttn: QtWidgets.QRadioButton):
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self.temp_widget.setVisible(bttn in [self.radioButton_3, self.radioButton_4])
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if bttn == self.radioButton_2:
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self.label_7.setText('\u03c4 / s')
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else:
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self.label_7.setText('\u03c9 / Hz')
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@QtCore.pyqtSlot(int, name='on_temp_combobox_curr#entIndexChanged')
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def temp_combo_change(self, idx: int):
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self.arr_widget.setVisible(idx == 0)
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self.vft_widget.setVisible(idx == 1)
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@QtCore.pyqtSlot(int, name='on_x_input_combobox_currentIndexChanged')
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def tau_combo_changed(self, idx: int):
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self.range_widget.setVisible(idx == 0)
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self.data_widget.setVisible(idx == 1)
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@QtCore.pyqtSlot(int)
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def update_coupling_model(self, idx: int):
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while self.verticalLayout_4.count():
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item = self.verticalLayout_4.takeAt(0)
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try:
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item.widget().deleteLater()
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except AttributeError:
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pass
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if self.coupling[idx].parameter is not None:
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for p in self.coupling[idx].parameter:
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_temp = Widget(convert(p), tree=self.graphs, collapsing=True, parent=self)
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self.verticalLayout_4.addWidget(_temp)
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if self.coupling[idx].choice is not None:
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for c in self.coupling[idx].choice:
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_temp = SelectionWidget(*c, parent=self)
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self.verticalLayout_4.addWidget(_temp)
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@QtCore.pyqtSlot(int)
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def update_specdens_model(self, idx):
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while self.verticalLayout_3.count():
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item = self.verticalLayout_3.takeAt(0)
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try:
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item.widget().deleteLater()
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except AttributeError:
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pass
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if self.specdens[idx].parameter is not None:
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for param in self.specdens[idx].parameter:
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_temp = Widget(convert(param), tree=self.graphs, collapsing=True, parent=self)
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self.verticalLayout_3.addWidget(_temp)
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def get_taus(self, dic: dict):
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dic['tau_type'] = {0: 'raw', 1: 'mean', 2: 'peak', 3: 'logmean'}[self.xtype_combobox.currentIndex()]
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dic['axis1'] = {self.radioButton: 'tau', self.radioButton_2: 'omega',
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self.radioButton_3: 't', self.radioButton_4: 'invt1000'}[self.buttonGroup.checkedButton()]
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dic['val2'] = float(self.second_x_lineEdit.text())
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if dic['axis1'] != 'omega':
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dic['val2'] *= 2*pi
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idx = self.x_input_combobox.currentIndex()
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if idx == 0:
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dic['pts'] = (float(self.start_lineEdit.text()), float(self.stop_lineEdit.text()),
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self.spinBox.value(), self.checkBox.isChecked())
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if self.buttonGroup.checkedButton() in [self.radioButton_3, self.radioButton_4]:
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if self.temp_combobox.currentIndex() == 0:
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dic['t_param'] = (float(self.tau0_lineEdit.text()), float(self.ea_lineEdit.text()))
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else:
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dic['t_param'] = (float(self.tau0_vft_lineEdit.text()), float(self.b_vft_lineEdit.text()),
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float(self.t0_vft_lineEdit.text()))
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else:
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dic['pts'] = (self.tau_set_combobox.currentData(), self.y_radioButton.isChecked())
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def get_coupling(self, dic):
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dic['coup'] = self.coupling[self.coupling_combobox.currentIndex()]
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parameter = []
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kwargs = {}
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for i in range(self.verticalLayout_4.count()):
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p = self.verticalLayout_4.itemAt(i).widget()
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if isinstance(p, Widget):
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parameter.append(p.value)
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elif isinstance(p, SelectionWidget):
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kwargs.update(p.value)
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else:
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raise TypeError('WTF: Unknown widget', p)
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dic['cp_param'] = (parameter, kwargs)
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def get_specdens(self, dic):
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dic['spec_dens'] = self.specdens[self.specdens_combobox.currentIndex()]
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parameter = []
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kwargs = {}
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for i in range(self.verticalLayout_3.count()):
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p = self.verticalLayout_3.itemAt(i).widget()
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if isinstance(p, Widget):
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parameter.append(p.value)
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elif isinstance(p, SelectionWidget):
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kwargs[p.argname] = p.value
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else:
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raise TypeError('WTF?: Unknown widget', p)
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dic['sd_param'] = (parameter, kwargs)
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def calc_relaxation(self):
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opts = {}
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self.get_taus(opts)
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self.get_coupling(opts)
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self.get_specdens(opts)
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opts['out'] = {0: 't1', 1: 't2'}[self.relax_combox.currentIndex()]
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opts['graph'] = '' if self.graph_checkbox.isChecked() else self.graph_combobox.currentData()
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self.newData.emit(opts)
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def accept(self):
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self.calc_relaxation()
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super().accept()
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