class UI_equipment(UI_equip): """Divider equipment edition dialog""" Equipment = Divider() def __init__(self, equipment=None, salidas=0, parent=None): """ equipment: Initial equipment instance to model salidas: Stream Output number to equipment """ super().__init__(Divider, entrada=False, parent=parent) # Calculate tab lyt_Calc = QtWidgets.QGridLayout(self.tabCalculo) lyt_Calc.addWidget(QtWidgets.QLabel(QtWidgets.QApplication.translate( "pychemqt", "Separation")), 1, 1, 1, 1) self.criterio = QtWidgets.QComboBox() for txt in self.Equipment.TEXT_CRITERIO: self.criterio.addItem(txt) self.criterio.currentIndexChanged.connect(self.criterio_Changed) lyt_Calc.addWidget(self.criterio, 1, 2, 1, 1) self.fracciones = Tabla(1, horizontalHeader=[True], stretch=False) self.fracciones.setItemDelegateForColumn(0, CellEditor(self)) lyt_Calc.addWidget(self.fracciones, 2, 1, 1, 2) lyt_Calc.addWidget(QtWidgets.QLabel(QtWidgets.QApplication.translate( "pychemqt", "Pressure lost")), 3, 1, 1, 1) self.deltaP = Entrada_con_unidades(Pressure, value=0) self.deltaP.valueChanged.connect(partial(self.changeParams, "deltaP")) lyt_Calc.addWidget(self.deltaP, 3, 2, 1, 1) if equipment and salidas: equipment(salidas=salidas) elif equipment: salidas = equipment.kwargs["salidas"] else: self.Equipment = Divider(salidas=salidas) self.fracciones.setRowCount(salidas) for i in range(salidas): itm = QtWidgets.QTableWidgetItem("%i" % i) itm.setTextAlignment(QtCore.Qt.AlignRight | QtCore.Qt.AlignVCenter) self.fracciones.setItem(0, i, itm) self.fracciones.setRowHeight(i, 20) widget = UI_corriente.Ui_corriente(readOnly=True) self.Salida.addTab(widget, str(i+1)) self.criterio_Changed(0) self.fracciones.editingFinished.connect( partial(self.changeParams, "split")) self.setEquipment(equipment) def criterio_Changed(self, int): if int: item = QtWidgets.QTableWidgetItem(QtWidgets.QApplication.translate( "pychemqt", "Flow")+", "+MassFlow.text()) self.fracciones.setHorizontalHeaderItem(0, item) self.fracciones.item(self.fracciones.rowCount()-1, 0).setFlags( QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) else: item = QtWidgets.QTableWidgetItem(QtWidgets.QApplication.translate( "pychemqt", "Flow")+", "+MassFlow.text()) self.fracciones.setHorizontalHeaderItem(0, item) self.fracciones.item(self.fracciones.rowCount()-1, 0).setFlags( QtCore.Qt.NoItemFlags) self.changeParams("criterio", int) def changeParams(self, parametro, valor=None): if parametro == "split": valor = self.fracciones.getColumn(0, False) if self.criterio.currentIndex() == 0: if len(valor)+1 < self.fracciones.rowCount(): return elif len(valor)+1 == self.fracciones.rowCount(): valor.append(1-sum(valor)) elif len(valor) == self.fracciones.rowCount(): valor[-1] = 1-sum(valor[:-1]) self.calculo(**{parametro: valor}) def rellenar(self): UI_equip.rellenar(self) if self.Equipment.status == 1 and self.criterio.currentIndex() == 1: self.entrada.setCorriente(self.Equipment.entrada) def rellenarInput(self): UI_equip.rellenarInput(self) self.fracciones.setColumn(0, self.Equipment.kwargs["split"])
class UI_reacciones(QtWidgets.QDialog): reaction=reaction.Reaction() def __init__(self, reaccion=None, parent=None): super(UI_reacciones, self).__init__(parent) self.evaluate=Evaluate() self.evaluate.finished.connect(self.rellenar) self.indices, self.nombres, M=getComponents() gridLayout = QtWidgets.QGridLayout(self) lyt=QtWidgets.QHBoxLayout() lyt.addWidget(QtWidgets.QLabel(QtWidgets.QApplication.translate("pychemqt", "Key component"))) self.key=QtWidgets.QComboBox() for i, nombre in enumerate(self.nombres): self.key.addItem("%i - %s" %(i+1, nombre)) self.key.currentIndexChanged.connect(partial(self.changeParams, "key")) lyt.addWidget(self.key) lyt.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Fixed)) gridLayout.addLayout(lyt,1,1,1,5) lyt=QtWidgets.QHBoxLayout() lyt.addWidget(QtWidgets.QLabel(QtWidgets.QApplication.translate("pychemqt", "Phase"))) self.fase=QtWidgets.QComboBox() for txt in reaction.Reaction.TEXT_PHASE: self.fase.addItem(txt) self.fase.currentIndexChanged.connect(partial(self.changeParams, "fase")) lyt.addWidget(self.fase) self.Formula=QtWidgets.QLabel() self.Formula.setAlignment(QtCore.Qt.AlignCenter) self.Formula.setSizePolicy(QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Fixed) lyt.addWidget(self.Formula) gridLayout.addLayout(lyt,2,1,1,5) lyt=QtWidgets.QVBoxLayout() title=self.nombres[:] title.append("") self.Estequiometria=Tabla(1, verticalHeaderLabels=title, horizontalHeader=[QtWidgets.QApplication.translate("pychemqt", "Coefficients")], filas=len(self.indices)) self.Estequiometria.setFixedHeight(22*len(self.indices)+22+4+22) lyt.addWidget(self.Estequiometria) self.Estequiometria.addRow() brush=QtGui.QBrush(QtGui.QColor("#eaeaea")) self.Estequiometria.item(len(self.indices), 0).setBackground(brush) self.Estequiometria.item(len(self.indices), 0).setFlags(QtCore.Qt.NoItemFlags) self.Estequiometria.cellChanged.connect(self.reaccionCambiada) lyt.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Fixed,QtWidgets.QSizePolicy.Expanding)) gridLayout.addLayout(lyt,3,1,1,2) lyt=QtWidgets.QGridLayout() lyt.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Fixed,QtWidgets.QSizePolicy.Fixed),1,1) self.formula=QtWidgets.QCheckBox(QtWidgets.QApplication.translate("pychemqt", "Use name in formula")) self.formula.toggled.connect(partial(self.changeParams, "formula")) lyt.addWidget(self.formula,1,2,1,2) self.customHr=QtWidgets.QCheckBox("ΔHr "+QtWidgets.QApplication.translate("pychemqt", "user specified")) self.customHr.toggled.connect(self.changeHr) lyt.addWidget(self.customHr,2,2,1,2) lyt.addWidget(QtWidgets.QLabel("ΔHr<sup>o</sup>"),3,2) self.Hr=Entrada_con_unidades(unidades.MolarEnthalpy, readOnly=True) self.Hr.valueChanged.connect(partial(self.changeParams, "Hr")) lyt.addWidget(self.Hr,3,3) lyt.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Fixed,QtWidgets.QSizePolicy.Expanding)) gridLayout.addLayout(lyt,3,3,1,2) gridLayout.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Fixed,QtWidgets.QSizePolicy.Fixed),4,2) lyt=QtWidgets.QHBoxLayout() lyt.addWidget(QtWidgets.QLabel(QtWidgets.QApplication.translate("pychemqt", "Type"))) self.tipo=QtWidgets.QComboBox() for txt in reaction.Reaction.TEXT_TYPE: self.tipo.addItem(txt) self.tipo.currentIndexChanged.connect(partial(self.changeParams, "tipo")) lyt.addWidget(self.tipo) lyt.addItem(QtWidgets.QSpacerItem(20,10,QtWidgets.QSizePolicy.Fixed,QtWidgets.QSizePolicy.Fixed)) lyt.addWidget(QtWidgets.QLabel(QtWidgets.QApplication.translate("pychemqt", "Concentration"))) self.base=QtWidgets.QComboBox() for txt in reaction.Reaction.TEXT_BASE: self.base.addItem(txt) self.base.currentIndexChanged.connect(partial(self.changeParams, "base")) lyt.addWidget(self.base) lyt.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Fixed)) gridLayout.addLayout(lyt,5,1,1,5) self.stacked = QtWidgets.QStackedWidget() self.tipo.currentIndexChanged.connect(self.stacked.setCurrentIndex) gridLayout.addWidget(self.stacked,6,1,1,5) gridLayout.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Expanding),7,1,1,5) widget=QtWidgets.QWidget() self.stacked.addWidget(widget) lyt=QtWidgets.QGridLayout(widget) lyt.addWidget(QtWidgets.QLabel("<h3>"+QtWidgets.QApplication.translate("pychemqt", "Estequiometric reaction")+"</h3>"),1,1,1,4) self.Conversion=Tabla(1, verticalHeaderModel="C", filas=3) self.Conversion.setConnected() self.Conversion.setFixedWidth(100) lyt.addWidget(self.Conversion,2,1,3,1) label=QtWidgets.QLabel() label.setPixmap(QtGui.QPixmap(os.environ["pychemqt"]+"/images/equation/reaction_conversion.png")) lyt.addWidget(label,2,2,1,3) lyt.addWidget(QtWidgets.QLabel(QtWidgets.QApplication.translate("pychemqt", "Temperature unit")),3,2) self.unidadesTemperatura=QtWidgets.QComboBox() for i in unidades.Temperature.__text__: self.unidadesTemperatura.addItem(i) lyt.addWidget(self.unidadesTemperatura,3,3) lyt.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Expanding),4,4) lyt.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Expanding),5,1,1,5) widget=QtWidgets.QWidget() self.stacked.addWidget(widget) lyt=QtWidgets.QGridLayout(widget) self.check_KFijo=QtWidgets.QRadioButton(QtWidgets.QApplication.translate("pychemqt", "Fixed")) self.check_KFijo.toggled.connect(self.KeqChanged) lyt.addWidget(self.check_KFijo,1,1,1,2) lyt.addWidget(QtWidgets.QLabel("K<sub>eq</sub>"),1,3) self.Keq=Entrada_con_unidades(float) lyt.addWidget(self.Keq,1,4) label=QtWidgets.QLabel() label.setPixmap(QtGui.QPixmap(os.environ["pychemqt"]+"/images/equation/reaction_equilibrium.png")) lyt.addWidget(label,1,5,1,4) self.check_KEq=QtWidgets.QRadioButton(QtWidgets.QApplication.translate("pychemqt", "Equation")) self.check_KEq.toggled.connect(self.KeqChanged) lyt.addWidget(self.check_KEq,2,1,1,2) self.check_KTabla=QtWidgets.QRadioButton(QtWidgets.QApplication.translate("pychemqt", "Table")) self.check_KTabla.toggled.connect(self.KeqChanged) lyt.addWidget(self.check_KTabla,2,5,1,2) self.KEq_Dat=Tabla(1, verticalHeaderLabels=["A", "B", "C", "D", "E", "F", "G", "H"], filas=8) self.KEq_Dat.setFixedHeight(22*8+4) self.KEq_Dat.setFixedWidth(120) lyt.addWidget(self.KEq_Dat,3,3,1,2) self.KEq_Tab=Tabla(4, horizontalHeader=["T, K", "Keq", "Kcalc", "%Error"], verticalHeader=False, columnReadOnly=[False, False, True, True]) self.KEq_Tab.setSizePolicy(QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Expanding) self.KEq_Tab.setFixedWidth(400) self.KEq_Tab.setConnected() self.KEq_Tab.rowFinished.connect(self.Regresion) self.KEq_Tab.setAlternatingRowColors(False) lyt.addWidget(self.KEq_Tab,3,5,1,4) lyt.addWidget(QtWidgets.QLabel("r²"),4,5) self.r2=Entrada_con_unidades(float, readOnly=True) lyt.addWidget(self.r2,4,6) self.botonTablaPlot=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/plot.png")), QtWidgets.QApplication.translate("pychemqt", "Plot")) self.botonTablaPlot.clicked.connect(self.Plot) lyt.addWidget(self.botonTablaPlot,4,7) self.botonTablaClear=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/clear.png")), QtWidgets.QApplication.translate("pychemqt", "Clear")) self.botonTablaClear.clicked.connect(self.KEq_Tab.clear) lyt.addWidget(self.botonTablaClear,4,8) label=QtWidgets.QLabel() label.setPixmap(QtGui.QPixmap(os.environ["pychemqt"]+"/images/equation/reaction_equilibrium2.png")) label.setAlignment(QtCore.Qt.AlignCenter) lyt.addWidget(label,5,1,1,8) self.checkGibbs=QtWidgets.QRadioButton(QtWidgets.QApplication.translate("pychemqt", "From Gibbs free energy minimization")) lyt.addWidget(self.checkGibbs,6,1,1,4) self.check_KFijo.setChecked(True) widget=QtWidgets.QWidget() self.stacked.addWidget(widget) lyt=QtWidgets.QGridLayout(widget) widget=QtWidgets.QWidget() self.stacked.addWidget(widget) lyt=QtWidgets.QGridLayout(widget) self.status=Status() gridLayout.addWidget(self.status, 10,1) self.buttonBox = QtWidgets.QDialogButtonBox(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok) self.buttonBox.accepted.connect(self.accept) self.buttonBox.rejected.connect(self.reject) gridLayout.addWidget(self.buttonBox,10,2,1,4) if reaccion: self.setReaction(reaccion) def changeParams(self, parametro, valor): self.calculo(**{parametro: valor}) def calculo(self, **kwargs): self.status.setState(4) self.evaluate.start(self.reaction, kwargs) def changeHr(self, bool): self.Hr.setReadOnly(not bool) self.changeParams("customHr", bool) def reaccionCambiada(self): kwargs={"componentes": self.indices, "coeficientes": self.Estequiometria.getColumn(0)[:-1]} self.calculo(**kwargs) def setReaction(self, reaction): self.reaction=reaction self.rellenar() # if self.Estequiometria.getValue(0, self.Base.currentIndex()): # reaccion=reaction.Reaction(self.indices, self.Estequiometria.getColumn(0), base=self.Base.currentIndex(), estequiometria=[0, 0, 0.5], formulas=self.checkFormula.isChecked(), calor=self.checkCalorEspecificado.isChecked(), Hr=self.Hr.value, tipo=self.tipo.currentIndex(), conversion=self.Conversion.getColumn(0)[-1::-1]) # self.Balance.setValue(reaccion.error) # if reaccion.state: # self.Formula.setText(reaccion._txt(self.checkFormula.isChecked())) # self.Hr.setValue(reaccion.Hr) # else: # self.Formula.clear() # self.Hr.clear() # self.botonAdd.setEnabled(reaccion.state and not self.botonEdit.isChecked()) # self.reaccion=reaccion def rellenar(self): self.blockSignals(True) for variable in self.reaction.kwargsValue: self.__getattribute__(variable).setValue(self.reaction.kwargs[variable]) for combo in self.reaction.kwargsList: self.__getattribute__(combo).setCurrentIndex(self.reaction.kwargs[combo]) for check in self.reaction.kwargsCheck: self.__getattribute__(check).setChecked(self.reaction.kwargs[check]) self.Estequiometria.setColumn(0, self.reaction.kwargs["coeficientes"]) # self.Conversion.setColumn(0, self.reaction.estequiometria[-1::-1]) self.blockSignals(False) self.status.setState(self.reaction.status, self.reaction.msg) self.Estequiometria.item(len(self.indices), 0).setText(str(self.reaction.error)) if self.reaction.status: self.Formula.setText(self.reaction._txt()) self.Hr.setValue(self.reaction.Hr) def KeqChanged(self): self.Keq.setReadOnly(not self.check_KFijo.isChecked()) self.KEq_Dat.setEnabled(self.check_KEq.isChecked()) self.KEq_Tab.setEnabled(self.check_KTabla.isChecked()) self.botonTablaClear.setEnabled(self.check_KTabla.isChecked()) self.botonTablaPlot.setEnabled(self.check_KTabla.isChecked()) def Regresion(self): t=array(self.KEq_Tab.getColumn(0)[:-1]) k=array(self.KEq_Tab.getColumn(1)[:-1]) if len(t)>=4: if 4<=len(t)<8: inicio=r_[0, 0, 0, 0] f=lambda par, T: exp(par[0]+par[1]/T+par[2]*log(T)+par[3]*T) resto=lambda par, T, k: k-f(par, T) else: inicio=r_[0, 0, 0, 0, 0, 0, 0, 0] f=lambda par, T: exp(par[0]+par[1]/T+par[2]*log(T)+par[3]*T+par[4]*T**2+par[5]*T**3+par[6]*T**4+par[7]*T**5) resto=lambda par, T, k: k-f(par, T) ajuste=leastsq(resto,inicio,args=(t, k)) kcalc=f(ajuste[0], t) error=(k-kcalc)/k*100 self.KEq_Dat.setColumn(0, ajuste[0]) self.KEq_Tab.setColumn(2, kcalc) self.KEq_Tab.setColumn(3, error) if ajuste[1] in [1, 2, 3, 4]: self.ajuste=ajuste[0] def Plot(self): if self.ajuste!=None: t=array(self.KEq_Tab.getColumn(0)[:-1]) k=array(self.KEq_Tab.getColumn(1)[:-1]) if 4<=len(t)<8: f=lambda par, T: exp(par[0]+par[1]/T+par[2]*log(T)+par[3]*T) else: f=lambda par, T: exp(par[0]+par[1]/T+par[2]*log(T)+par[3]*T+par[4]*T**2+par[5]*T**3+par[6]*T**4+par[7]*T**5) grafico=plot.Plot() grafico.data(t, k, 'ro', t, f(self.ajuste, t)) grafico.exec_()
class widgetReacciones(QtWidgets.QWidget): """Widget con la tabla de reacciones y los botones para modificar la lista de reacciones""" changed = QtCore.pyqtSignal() reacciones=[] reaccion=None activo=None ajuste=None def __init__(self, parent=None): super(widgetReacciones, self).__init__(parent) self.indices, self.nombres, M=getComponents() gridLayout = QtWidgets.QGridLayout(self) self.TablaReacciones=Tabla(5, horizontalHeader=[QtWidgets.QApplication.translate("pychemqt", "Reaction"), "ΔHr, %s" %unidades.MolarEnthalpy(None).text(), QtWidgets.QApplication.translate("pychemqt", "Type"), QtWidgets.QApplication.translate("pychemqt", "Phase"), QtWidgets.QApplication.translate("pychemqt", "Description")], dinamica=False, verticalHeader=True, orientacion=QtCore.Qt.AlignLeft) self.TablaReacciones.setMinimumWidth(500) self.TablaReacciones.setSelectionBehavior(QtWidgets.QAbstractItemView.SelectRows) self.TablaReacciones.setSelectionMode(QtWidgets.QAbstractItemView.SingleSelection) self.TablaReacciones.horizontalHeader().setStretchLastSection(True) self.TablaReacciones.setEditTriggers(QtWidgets.QAbstractItemView.NoEditTriggers) self.TablaReacciones.itemSelectionChanged.connect(self.actualizarBotones) gridLayout.addWidget(self.TablaReacciones,1,1,6,4) self.botonAbrir=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/fileOpen.png")), QtWidgets.QApplication.translate("pychemqt", "Open")) self.botonAbrir.clicked.connect(self.botonAbrirClicked) gridLayout.addWidget(self.botonAbrir,1,5) self.botonGuardar=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/fileSave.png")), QtWidgets.QApplication.translate("pychemqt", "Save")) self.botonGuardar.clicked.connect(self.botonGuardarClicked) self.botonGuardar.setSizePolicy(QtWidgets.QSizePolicy.Fixed,QtWidgets.QSizePolicy.Fixed) self.botonGuardar.setEnabled(False) gridLayout.addWidget(self.botonGuardar,2,5) self.botonNew=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/fileNew.png")), QtWidgets.QApplication.translate("pychemqt", "New")) self.botonNew.clicked.connect(self.botonNewClicked) gridLayout.addWidget(self.botonNew,3,5) self.botonEdit=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/editor.png")), QtWidgets.QApplication.translate("pychemqt", "Edit")) self.botonEdit.setEnabled(False) self.botonEdit.setCheckable(True) self.botonEdit.clicked.connect(self.botonEditClicked) gridLayout.addWidget(self.botonEdit,4,5) self.botonDelete=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/editDelete.png")), QtWidgets.QApplication.translate("pychemqt", "Delete")) self.botonDelete.setEnabled(False) self.botonDelete.clicked.connect(self.botonDeleteClicked) gridLayout.addWidget(self.botonDelete,5,5) self.botonClear=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/clear.png")), QtWidgets.QApplication.translate("pychemqt", "Clear")) self.botonClear.clicked.connect(self.botonClearClicked) gridLayout.addWidget(self.botonClear,6,5) gridLayout.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Expanding),10,1) def actualizarBotones(self, bool=True): self.botonEdit.setEnabled(bool) self.botonDelete.setEnabled(bool) def botonAbrirClicked(self): fname = str(QtWidgets.QFileDialog.getOpenFileName(self, QtWidgets.QApplication.translate("pychemqt", "Open reaction file"), "./", QtWidgets.QApplication.translate("pychemqt", "reaction file")+" (*.rec);;"+QtWidgets.QApplication.translate("pychemqt", "All files")+" (*.*)")[0]) if fname: with open(fname, "r") as archivo: reacciones=pickle.load(archivo) print(reacciones) self.reacciones=reacciones self.botonGuardar.setEnabled(True) for fila, reaccion in enumerate(reacciones): self.TablaReacciones.addRow() self.TablaReacciones.setValue(fila, 0, reaccion.text) self.TablaReacciones.setValue(fila, 1, "%0.4e" %reaccion.Hr.config(), QtCore.Qt.AlignRight) self.TablaReacciones.setValue(fila, 2, str(reaccion.tipo+1)+" - "+reaction.Reaction.TEXT_TYPE[reaccion.tipo]) self.TablaReacciones.setValue(fila, 3, reaction.Reaction.TEXT_PHASE[reaccion.fase]) self.TablaReacciones.item(fila, 4).setFlags(QtCore.Qt.ItemIsEditable|QtCore.Qt.ItemIsEnabled|QtCore.Qt.ItemIsSelectable) for i in range(4): self.TablaReacciones.resizeColumnToContents(i) self.changed.emit() def botonGuardarClicked(self): fname = str(QtWidgets.QFileDialog.getSaveFileName(self, QtWidgets.QApplication.translate("pychemqt", "Save reaction to file"), "./", QtWidgets.QApplication.translate("pychemqt", "reaction file")+" (*.rec)")[0]) if fname: if fname.split(".")[-1]!="rec": fname+=".rec" pickle.dump(self.reacciones, open(fname, "w")) def botonNewClicked(self): dialog=UI_reacciones(parent=self) if dialog.exec_(): pass def botonEditClicked(self, bool): if bool: indice=self.TablaReacciones.currentRow() reaccion=self.reacciones[indice] dialogo=UI_reacciones(reaccion, self) dialogo.exec_() # self.rellenar(self.reaccion) # self.activo=indice else: self.botonAddClicked(self.activo, False) self.reacciones[self.activo]=self.reaccion self.TablaReacciones.setCurrentCell(self.activo, 0) self.activo=-1 self.changed.emit() self.botonNew.setEnabled(not bool) self.botonDelete.setEnabled(not bool) self.botonClear.setEnabled(not bool) self.botonAdd.setEnabled(not bool) self.botonAbrir.setEnabled(not bool) self.botonGuardar.setEnabled(not bool) def botonDeleteClicked(self): indice=self.TablaReacciones.currentRow() self.TablaReacciones.removeRow(indice) del self.reacciones[indice] self.TablaReacciones.clearSelection() self.actualizarBotones(False) self.changed.emit() def botonClearClicked(self): if self.reacciones: self.reacciones=[] self.TablaReacciones.setRowCount(0) self.botonGuardar.setEnabled(False) def botonAddClicked(self, fila, add=True): if add: fila=self.TablaReacciones.rowCount() self.TablaReacciones.addRow() self.TablaReacciones.setValue(fila, 0, self.Formula.text()) self.TablaReacciones.setValue(fila, 1, "%0.4e" %self.Hr.value.config(), QtCore.Qt.AlignRight) self.TablaReacciones.setValue(fila, 2, str(self.tipo.currentIndex()+1)+" - "+self.tipo.currentText()) self.TablaReacciones.setValue(fila, 3, self.Fase.currentText()) self.TablaReacciones.item(fila, 4).setFlags(QtCore.Qt.ItemIsEditable|QtCore.Qt.ItemIsEnabled|QtCore.Qt.ItemIsSelectable) for i in range(4): self.TablaReacciones.resizeColumnToContents(i) self.reacciones.insert(fila, self.reaccion) self.botonGuardar.setEnabled(True) self.changed.emit()
class widgetReacciones(QtWidgets.QWidget): """Widget con la tabla de reacciones y los botones para modificar la lista de reacciones""" changed = QtCore.pyqtSignal() reacciones = [] reaccion = None activo = None ajuste = None def __init__(self, parent=None): super(widgetReacciones, self).__init__(parent) self.indices, self.nombres, M = getComponents() gridLayout = QtWidgets.QGridLayout(self) self.TablaReacciones = Tabla( 5, horizontalHeader=[ QtWidgets.QApplication.translate("pychemqt", "Reaction"), "ΔHr, %s" % unidades.MolarEnthalpy(None).text(), QtWidgets.QApplication.translate("pychemqt", "Type"), QtWidgets.QApplication.translate("pychemqt", "Phase"), QtWidgets.QApplication.translate("pychemqt", "Description") ], dinamica=False, verticalHeader=True, orientacion=QtCore.Qt.AlignLeft) self.TablaReacciones.setMinimumWidth(500) self.TablaReacciones.setSelectionBehavior( QtWidgets.QAbstractItemView.SelectRows) self.TablaReacciones.setSelectionMode( QtWidgets.QAbstractItemView.SingleSelection) self.TablaReacciones.horizontalHeader().setStretchLastSection(True) self.TablaReacciones.setEditTriggers( QtWidgets.QAbstractItemView.NoEditTriggers) self.TablaReacciones.itemSelectionChanged.connect( self.actualizarBotones) gridLayout.addWidget(self.TablaReacciones, 1, 1, 6, 4) self.botonAbrir = QtWidgets.QPushButton( QtGui.QIcon( QtGui.QPixmap(os.environ["pychemqt"] + "/images/button/fileOpen.png")), QtWidgets.QApplication.translate("pychemqt", "Open")) self.botonAbrir.clicked.connect(self.botonAbrirClicked) gridLayout.addWidget(self.botonAbrir, 1, 5) self.botonGuardar = QtWidgets.QPushButton( QtGui.QIcon( QtGui.QPixmap(os.environ["pychemqt"] + "/images/button/fileSave.png")), QtWidgets.QApplication.translate("pychemqt", "Save")) self.botonGuardar.clicked.connect(self.botonGuardarClicked) self.botonGuardar.setSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed) self.botonGuardar.setEnabled(False) gridLayout.addWidget(self.botonGuardar, 2, 5) self.botonNew = QtWidgets.QPushButton( QtGui.QIcon( QtGui.QPixmap(os.environ["pychemqt"] + "/images/button/fileNew.png")), QtWidgets.QApplication.translate("pychemqt", "New")) self.botonNew.clicked.connect(self.botonNewClicked) gridLayout.addWidget(self.botonNew, 3, 5) self.botonEdit = QtWidgets.QPushButton( QtGui.QIcon( QtGui.QPixmap(os.environ["pychemqt"] + "/images/button/editor.png")), QtWidgets.QApplication.translate("pychemqt", "Edit")) self.botonEdit.setEnabled(False) self.botonEdit.setCheckable(True) self.botonEdit.clicked.connect(self.botonEditClicked) gridLayout.addWidget(self.botonEdit, 4, 5) self.botonDelete = QtWidgets.QPushButton( QtGui.QIcon( QtGui.QPixmap(os.environ["pychemqt"] + "/images/button/editDelete.png")), QtWidgets.QApplication.translate("pychemqt", "Delete")) self.botonDelete.setEnabled(False) self.botonDelete.clicked.connect(self.botonDeleteClicked) gridLayout.addWidget(self.botonDelete, 5, 5) self.botonClear = QtWidgets.QPushButton( QtGui.QIcon( QtGui.QPixmap(os.environ["pychemqt"] + "/images/button/clear.png")), QtWidgets.QApplication.translate("pychemqt", "Clear")) self.botonClear.clicked.connect(self.botonClearClicked) gridLayout.addWidget(self.botonClear, 6, 5) gridLayout.addItem( QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Expanding), 10, 1) def actualizarBotones(self, bool=True): self.botonEdit.setEnabled(bool) self.botonDelete.setEnabled(bool) def botonAbrirClicked(self): fname = str( QtWidgets.QFileDialog.getOpenFileName( self, QtWidgets.QApplication.translate("pychemqt", "Open reaction file"), "./", QtWidgets.QApplication.translate("pychemqt", "reaction file") + " (*.rec);;" + QtWidgets.QApplication.translate("pychemqt", "All files") + " (*.*)")[0]) if fname: with open(fname, "r") as archivo: reacciones = pickle.load(archivo) print(reacciones) self.reacciones = reacciones self.botonGuardar.setEnabled(True) for fila, reaccion in enumerate(reacciones): self.TablaReacciones.addRow() self.TablaReacciones.setValue(fila, 0, reaccion.text) self.TablaReacciones.setValue(fila, 1, "%0.4e" % reaccion.Hr.config(), QtCore.Qt.AlignRight) self.TablaReacciones.setValue( fila, 2, str(reaccion.tipo + 1) + " - " + reaction.Reaction.TEXT_TYPE[reaccion.tipo]) self.TablaReacciones.setValue( fila, 3, reaction.Reaction.TEXT_PHASE[reaccion.fase]) self.TablaReacciones.item( fila, 4).setFlags(QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) for i in range(4): self.TablaReacciones.resizeColumnToContents(i) self.changed.emit() def botonGuardarClicked(self): fname = str( QtWidgets.QFileDialog.getSaveFileName( self, QtWidgets.QApplication.translate("pychemqt", "Save reaction to file"), "./", QtWidgets.QApplication.translate("pychemqt", "reaction file") + " (*.rec)")[0]) if fname: if fname.split(".")[-1] != "rec": fname += ".rec" pickle.dump(self.reacciones, open(fname, "w")) def botonNewClicked(self): dialog = UI_reacciones(parent=self) if dialog.exec_(): pass def botonEditClicked(self, bool): if bool: indice = self.TablaReacciones.currentRow() reaccion = self.reacciones[indice] dialogo = UI_reacciones(reaccion, self) dialogo.exec_() # self.rellenar(self.reaccion) # self.activo=indice else: self.botonAddClicked(self.activo, False) self.reacciones[self.activo] = self.reaccion self.TablaReacciones.setCurrentCell(self.activo, 0) self.activo = -1 self.changed.emit() self.botonNew.setEnabled(not bool) self.botonDelete.setEnabled(not bool) self.botonClear.setEnabled(not bool) self.botonAdd.setEnabled(not bool) self.botonAbrir.setEnabled(not bool) self.botonGuardar.setEnabled(not bool) def botonDeleteClicked(self): indice = self.TablaReacciones.currentRow() self.TablaReacciones.removeRow(indice) del self.reacciones[indice] self.TablaReacciones.clearSelection() self.actualizarBotones(False) self.changed.emit() def botonClearClicked(self): if self.reacciones: self.reacciones = [] self.TablaReacciones.setRowCount(0) self.botonGuardar.setEnabled(False) def botonAddClicked(self, fila, add=True): if add: fila = self.TablaReacciones.rowCount() self.TablaReacciones.addRow() self.TablaReacciones.setValue(fila, 0, self.Formula.text()) self.TablaReacciones.setValue(fila, 1, "%0.4e" % self.Hr.value.config(), QtCore.Qt.AlignRight) self.TablaReacciones.setValue( fila, 2, str(self.tipo.currentIndex() + 1) + " - " + self.tipo.currentText()) self.TablaReacciones.setValue(fila, 3, self.Fase.currentText()) self.TablaReacciones.item(fila, 4).setFlags(QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) for i in range(4): self.TablaReacciones.resizeColumnToContents(i) self.reacciones.insert(fila, self.reaccion) self.botonGuardar.setEnabled(True) self.changed.emit()
class UI_reacciones(QtWidgets.QDialog): reaction = reaction.Reaction() def __init__(self, reaccion=None, parent=None): super(UI_reacciones, self).__init__(parent) self.evaluate = Evaluate() self.evaluate.finished.connect(self.rellenar) self.indices, self.nombres, M = getComponents() gridLayout = QtWidgets.QGridLayout(self) lyt = QtWidgets.QHBoxLayout() lyt.addWidget( QtWidgets.QLabel( QtWidgets.QApplication.translate("pychemqt", "Key component"))) self.key = QtWidgets.QComboBox() for i, nombre in enumerate(self.nombres): self.key.addItem("%i - %s" % (i + 1, nombre)) self.key.currentIndexChanged.connect(partial(self.changeParams, "key")) lyt.addWidget(self.key) lyt.addItem( QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Fixed)) gridLayout.addLayout(lyt, 1, 1, 1, 5) lyt = QtWidgets.QHBoxLayout() lyt.addWidget( QtWidgets.QLabel( QtWidgets.QApplication.translate("pychemqt", "Phase"))) self.fase = QtWidgets.QComboBox() for txt in reaction.Reaction.TEXT_PHASE: self.fase.addItem(txt) self.fase.currentIndexChanged.connect( partial(self.changeParams, "fase")) lyt.addWidget(self.fase) self.Formula = QtWidgets.QLabel() self.Formula.setAlignment(QtCore.Qt.AlignCenter) self.Formula.setSizePolicy(QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Fixed) lyt.addWidget(self.Formula) gridLayout.addLayout(lyt, 2, 1, 1, 5) lyt = QtWidgets.QVBoxLayout() title = self.nombres[:] title.append("") self.Estequiometria = Tabla(1, verticalHeaderLabels=title, horizontalHeader=[ QtWidgets.QApplication.translate( "pychemqt", "Coefficients") ], filas=len(self.indices)) self.Estequiometria.setFixedHeight(22 * len(self.indices) + 22 + 4 + 22) lyt.addWidget(self.Estequiometria) self.Estequiometria.addRow() brush = QtGui.QBrush(QtGui.QColor("#eaeaea")) self.Estequiometria.item(len(self.indices), 0).setBackground(brush) self.Estequiometria.item(len(self.indices), 0).setFlags(QtCore.Qt.NoItemFlags) self.Estequiometria.cellChanged.connect(self.reaccionCambiada) lyt.addItem( QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Expanding)) gridLayout.addLayout(lyt, 3, 1, 1, 2) lyt = QtWidgets.QGridLayout() lyt.addItem( QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed), 1, 1) self.formula = QtWidgets.QCheckBox( QtWidgets.QApplication.translate("pychemqt", "Use name in formula")) self.formula.toggled.connect(partial(self.changeParams, "formula")) lyt.addWidget(self.formula, 1, 2, 1, 2) self.customHr = QtWidgets.QCheckBox( "ΔHr " + QtWidgets.QApplication.translate("pychemqt", "user specified")) self.customHr.toggled.connect(self.changeHr) lyt.addWidget(self.customHr, 2, 2, 1, 2) lyt.addWidget(QtWidgets.QLabel("ΔHr<sup>o</sup>"), 3, 2) self.Hr = Entrada_con_unidades(unidades.MolarEnthalpy, readOnly=True) self.Hr.valueChanged.connect(partial(self.changeParams, "Hr")) lyt.addWidget(self.Hr, 3, 3) lyt.addItem( QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Expanding)) gridLayout.addLayout(lyt, 3, 3, 1, 2) gridLayout.addItem( QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed), 4, 2) lyt = QtWidgets.QHBoxLayout() lyt.addWidget( QtWidgets.QLabel( QtWidgets.QApplication.translate("pychemqt", "Type"))) self.tipo = QtWidgets.QComboBox() for txt in reaction.Reaction.TEXT_TYPE: self.tipo.addItem(txt) self.tipo.currentIndexChanged.connect( partial(self.changeParams, "tipo")) lyt.addWidget(self.tipo) lyt.addItem( QtWidgets.QSpacerItem(20, 10, QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)) lyt.addWidget( QtWidgets.QLabel( QtWidgets.QApplication.translate("pychemqt", "Concentration"))) self.base = QtWidgets.QComboBox() for txt in reaction.Reaction.TEXT_BASE: self.base.addItem(txt) self.base.currentIndexChanged.connect( partial(self.changeParams, "base")) lyt.addWidget(self.base) lyt.addItem( QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Fixed)) gridLayout.addLayout(lyt, 5, 1, 1, 5) self.stacked = QtWidgets.QStackedWidget() self.tipo.currentIndexChanged.connect(self.stacked.setCurrentIndex) gridLayout.addWidget(self.stacked, 6, 1, 1, 5) gridLayout.addItem( QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Expanding), 7, 1, 1, 5) widget = QtWidgets.QWidget() self.stacked.addWidget(widget) lyt = QtWidgets.QGridLayout(widget) lyt.addWidget( QtWidgets.QLabel("<h3>" + QtWidgets.QApplication.translate( "pychemqt", "Estequiometric reaction") + "</h3>"), 1, 1, 1, 4) self.Conversion = Tabla(1, verticalHeaderModel="C", filas=3) self.Conversion.setConnected() self.Conversion.setFixedWidth(100) lyt.addWidget(self.Conversion, 2, 1, 3, 1) label = QtWidgets.QLabel() label.setPixmap( QtGui.QPixmap(os.environ["pychemqt"] + "/images/equation/reaction_conversion.png")) lyt.addWidget(label, 2, 2, 1, 3) lyt.addWidget( QtWidgets.QLabel( QtWidgets.QApplication.translate("pychemqt", "Temperature unit")), 3, 2) self.unidadesTemperatura = QtWidgets.QComboBox() for i in unidades.Temperature.__text__: self.unidadesTemperatura.addItem(i) lyt.addWidget(self.unidadesTemperatura, 3, 3) lyt.addItem( QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Expanding), 4, 4) lyt.addItem( QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Expanding), 5, 1, 1, 5) widget = QtWidgets.QWidget() self.stacked.addWidget(widget) lyt = QtWidgets.QGridLayout(widget) self.check_KFijo = QtWidgets.QRadioButton( QtWidgets.QApplication.translate("pychemqt", "Fixed")) self.check_KFijo.toggled.connect(self.KeqChanged) lyt.addWidget(self.check_KFijo, 1, 1, 1, 2) lyt.addWidget(QtWidgets.QLabel("K<sub>eq</sub>"), 1, 3) self.Keq = Entrada_con_unidades(float) lyt.addWidget(self.Keq, 1, 4) label = QtWidgets.QLabel() label.setPixmap( QtGui.QPixmap(os.environ["pychemqt"] + "/images/equation/reaction_equilibrium.png")) lyt.addWidget(label, 1, 5, 1, 4) self.check_KEq = QtWidgets.QRadioButton( QtWidgets.QApplication.translate("pychemqt", "Equation")) self.check_KEq.toggled.connect(self.KeqChanged) lyt.addWidget(self.check_KEq, 2, 1, 1, 2) self.check_KTabla = QtWidgets.QRadioButton( QtWidgets.QApplication.translate("pychemqt", "Table")) self.check_KTabla.toggled.connect(self.KeqChanged) lyt.addWidget(self.check_KTabla, 2, 5, 1, 2) self.KEq_Dat = Tabla( 1, verticalHeaderLabels=["A", "B", "C", "D", "E", "F", "G", "H"], filas=8) self.KEq_Dat.setFixedHeight(22 * 8 + 4) self.KEq_Dat.setFixedWidth(120) lyt.addWidget(self.KEq_Dat, 3, 3, 1, 2) self.KEq_Tab = Tabla( 4, horizontalHeader=["T, K", "Keq", "Kcalc", "%Error"], verticalHeader=False, columnReadOnly=[False, False, True, True]) self.KEq_Tab.setSizePolicy(QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Expanding) self.KEq_Tab.setFixedWidth(400) self.KEq_Tab.setConnected() self.KEq_Tab.rowFinished.connect(self.Regresion) self.KEq_Tab.setAlternatingRowColors(False) lyt.addWidget(self.KEq_Tab, 3, 5, 1, 4) lyt.addWidget(QtWidgets.QLabel("r²"), 4, 5) self.r2 = Entrada_con_unidades(float, readOnly=True) lyt.addWidget(self.r2, 4, 6) self.botonTablaPlot = QtWidgets.QPushButton( QtGui.QIcon( QtGui.QPixmap(os.environ["pychemqt"] + "/images/button/plot.png")), QtWidgets.QApplication.translate("pychemqt", "Plot")) self.botonTablaPlot.clicked.connect(self.Plot) lyt.addWidget(self.botonTablaPlot, 4, 7) self.botonTablaClear = QtWidgets.QPushButton( QtGui.QIcon( QtGui.QPixmap(os.environ["pychemqt"] + "/images/button/clear.png")), QtWidgets.QApplication.translate("pychemqt", "Clear")) self.botonTablaClear.clicked.connect(self.KEq_Tab.clear) lyt.addWidget(self.botonTablaClear, 4, 8) label = QtWidgets.QLabel() label.setPixmap( QtGui.QPixmap(os.environ["pychemqt"] + "/images/equation/reaction_equilibrium2.png")) label.setAlignment(QtCore.Qt.AlignCenter) lyt.addWidget(label, 5, 1, 1, 8) self.checkGibbs = QtWidgets.QRadioButton( QtWidgets.QApplication.translate( "pychemqt", "From Gibbs free energy minimization")) lyt.addWidget(self.checkGibbs, 6, 1, 1, 4) self.check_KFijo.setChecked(True) widget = QtWidgets.QWidget() self.stacked.addWidget(widget) lyt = QtWidgets.QGridLayout(widget) widget = QtWidgets.QWidget() self.stacked.addWidget(widget) lyt = QtWidgets.QGridLayout(widget) self.status = Status() gridLayout.addWidget(self.status, 10, 1) self.buttonBox = QtWidgets.QDialogButtonBox( QtWidgets.QDialogButtonBox.Cancel | QtWidgets.QDialogButtonBox.Ok) self.buttonBox.accepted.connect(self.accept) self.buttonBox.rejected.connect(self.reject) gridLayout.addWidget(self.buttonBox, 10, 2, 1, 4) if reaccion: self.setReaction(reaccion) def changeParams(self, parametro, valor): self.calculo(**{parametro: valor}) def calculo(self, **kwargs): self.status.setState(4) self.evaluate.start(self.reaction, kwargs) def changeHr(self, bool): self.Hr.setReadOnly(not bool) self.changeParams("customHr", bool) def reaccionCambiada(self): kwargs = { "componentes": self.indices, "coeficientes": self.Estequiometria.getColumn(0)[:-1] } self.calculo(**kwargs) def setReaction(self, reaction): self.reaction = reaction self.rellenar() # if self.Estequiometria.getValue(0, self.Base.currentIndex()): # reaccion=reaction.Reaction(self.indices, self.Estequiometria.getColumn(0), base=self.Base.currentIndex(), estequiometria=[0, 0, 0.5], formulas=self.checkFormula.isChecked(), calor=self.checkCalorEspecificado.isChecked(), Hr=self.Hr.value, tipo=self.tipo.currentIndex(), conversion=self.Conversion.getColumn(0)[-1::-1]) # self.Balance.setValue(reaccion.error) # if reaccion.state: # self.Formula.setText(reaccion._txt(self.checkFormula.isChecked())) # self.Hr.setValue(reaccion.Hr) # else: # self.Formula.clear() # self.Hr.clear() # self.botonAdd.setEnabled(reaccion.state and not self.botonEdit.isChecked()) # self.reaccion=reaccion def rellenar(self): self.blockSignals(True) for variable in self.reaction.kwargsValue: self.__getattribute__(variable).setValue( self.reaction.kwargs[variable]) for combo in self.reaction.kwargsList: self.__getattribute__(combo).setCurrentIndex( self.reaction.kwargs[combo]) for check in self.reaction.kwargsCheck: self.__getattribute__(check).setChecked( self.reaction.kwargs[check]) self.Estequiometria.setColumn(0, self.reaction.kwargs["coeficientes"]) # self.Conversion.setColumn(0, self.reaction.estequiometria[-1::-1]) self.blockSignals(False) self.status.setState(self.reaction.status, self.reaction.msg) self.Estequiometria.item(len(self.indices), 0).setText(str(self.reaction.error)) if self.reaction.status: self.Formula.setText(self.reaction._txt()) self.Hr.setValue(self.reaction.Hr) def KeqChanged(self): self.Keq.setReadOnly(not self.check_KFijo.isChecked()) self.KEq_Dat.setEnabled(self.check_KEq.isChecked()) self.KEq_Tab.setEnabled(self.check_KTabla.isChecked()) self.botonTablaClear.setEnabled(self.check_KTabla.isChecked()) self.botonTablaPlot.setEnabled(self.check_KTabla.isChecked()) def Regresion(self): t = array(self.KEq_Tab.getColumn(0)[:-1]) k = array(self.KEq_Tab.getColumn(1)[:-1]) if len(t) >= 4: if 4 <= len(t) < 8: inicio = r_[0, 0, 0, 0] f = lambda par, T: exp(par[0] + par[1] / T + par[2] * log(T) + par[3] * T) resto = lambda par, T, k: k - f(par, T) else: inicio = r_[0, 0, 0, 0, 0, 0, 0, 0] f = lambda par, T: exp(par[0] + par[1] / T + par[2] * log( T) + par[3] * T + par[4] * T**2 + par[5] * T**3 + par[6] * T**4 + par[7] * T**5) resto = lambda par, T, k: k - f(par, T) ajuste = leastsq(resto, inicio, args=(t, k)) kcalc = f(ajuste[0], t) error = (k - kcalc) / k * 100 self.KEq_Dat.setColumn(0, ajuste[0]) self.KEq_Tab.setColumn(2, kcalc) self.KEq_Tab.setColumn(3, error) if ajuste[1] in [1, 2, 3, 4]: self.ajuste = ajuste[0] def Plot(self): if self.ajuste != None: t = array(self.KEq_Tab.getColumn(0)[:-1]) k = array(self.KEq_Tab.getColumn(1)[:-1]) if 4 <= len(t) < 8: f = lambda par, T: exp(par[0] + par[1] / T + par[2] * log(T) + par[3] * T) else: f = lambda par, T: exp(par[0] + par[1] / T + par[2] * log( T) + par[3] * T + par[4] * T**2 + par[5] * T**3 + par[6] * T**4 + par[7] * T**5) grafico = plot.Plot() grafico.data(t, k, 'ro', t, f(self.ajuste, t)) grafico.exec_()
class UI_equipment(UI_equip): """Spreadsheet interaction equipment edition dialog""" Equipment = Spreadsheet() def __init__(self, equipment=None, project=None, parent=None): """ equipment: Initial equipment instance to model """ super().__init__(Spreadsheet, entrada=True, salida=True, calculo=False, parent=parent) self.project = project # Calculate tab layout = QtWidgets.QGridLayout(self.Entrada) label = QtWidgets.QApplication.translate( "pychemqt", "Spreadsheet path")+":" msg = QtWidgets.QApplication.translate( "pychemqt", "Select Spreadsheet") patrones = [] if os.environ["ezodf"]: patrones.append(QtWidgets.QApplication.translate( "pychemqt", "Libreoffice spreadsheet files")+" (*.ods)") if os.environ["xlwt"]: patrones.append(QtWidgets.QApplication.translate( "pychemqt", "Microsoft Excel 97/2000/XP/2003 XML")+" (*.xls)") if os.environ["openpyxl"]: patrones.append(QtWidgets.QApplication.translate( "pychemqt", "Microsoft Excel 2007/2010 XML")+" (*.xlsx)") patron = ";;".join(patrones) self.filename = PathConfig(label, msg=msg, patron=patron) self.filename.valueChanged.connect(self.changeSpreadsheet) layout.addWidget(self.filename, 1, 1) header = [QtWidgets.QApplication.translate("pychemqt", "Entity"), QtWidgets.QApplication.translate("pychemqt", "Variable"), QtWidgets.QApplication.translate("pychemqt", "Unit value"), QtWidgets.QApplication.translate("pychemqt", "Sheet"), QtWidgets.QApplication.translate("pychemqt", "Cell")] self.datamap = Tabla( 5, filas=1, dinamica=True, horizontalHeader=header, verticalHeader=False, orientacion=QtCore.Qt.AlignLeft, delegate=None, delegateforRow=TableDelegate, parent=self) self.datamap.setEnabled(False) self.datamap.cellChanged.connect(self.cellChanged) self.datamap.rowFinished.connect(self.addRow) layout.addWidget(self.datamap, 2, 1) layout.addItem(QtWidgets.QSpacerItem( 10, 10, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Expanding), 10, 1) entitys = [] for stream in list(self.project.streams.keys()): entitys.append("s%i" % stream) for equip in list(self.project.items.keys()): if equip[0] == "e": entitys.append(equip) self.datamap.itemDelegateForRow(0).setItemsByIndex(0, entitys) self.entitys = entitys if equipment: self.setEquipment(equipment) def changeSpreadsheet(self, path): self.datamap.setEnabled(bool(path)) self.changeParams("filename", str(path)) self.datamap.blockSignals(True) self.datamap.clear() self.datamap.blockSignals(False) spreadsheet = ezodf.opendoc(path) sheets = [name for name in spreadsheet.sheets.names()] self.datamap.itemDelegateForRow(0).setItemsByIndex(3, sheets) def rellenarInput(self): self.blockSignals(True) self.datamap.itemDelegateForRow( self.datamap.rowCount()-1).setItemsByIndex(0, self.entitys) if self.Equipment.status: self.datamap.setEnabled(True) self.filename.setText(self.Equipment.kwargs["filename"]) self.datamap.itemDelegateForRow(0).setItemsByIndex( 3, self.Equipment.sheets) self.datamap.blockSignals(True) self.datamap.clear() if self.Equipment.kwargs["datamap"]: for i, data in enumerate(self.Equipment.kwargs["datamap"]): self.datamap.addRow() self.datamap.itemDelegateForRow(i).setItemsByIndex( 0, self.entitys) self.datamap.itemDelegateForRow(i).setItemsByIndex( 3, self.Equipment.sheets) self.datamap.setItem( i, 0, QtWidgets.QTableWidgetItem(data["entity"])) self.datamap.setItem( i, 1, QtWidgets.QTableWidgetItem(data["property"])) self.datamap.setItem( i, 2, QtWidgets.QTableWidgetItem(data["unit"])) self.datamap.setItem( i, 3, QtWidgets.QTableWidgetItem(data["sheet"])) self.datamap.setItem( i, 4, QtWidgets.QTableWidgetItem(data["cell"])) self.datamap.itemDelegateForRow( self.datamap.rowCount()-1).setItemsByIndex(0, self.entitys) self.datamap.itemDelegateForRow( self.datamap.rowCount()-1).setItemsByIndex( 3, self.Equipment.sheets) self.datamap.blockSignals(False) self.blockSignals(False) def rellenar(self): self.rellenarInput() self.status.setState(self.Equipment.status, self.Equipment.msg) def cellChanged(self, i, j): obj = self.project.getObject(str(self.datamap.item(i, 0).text())) properties = [prop[0] for prop in obj.propertiesNames()] if j == 0: # Entity cambiado, cambiar variables disponibles self.datamap.itemDelegateForRow(i).setItemsByIndex(1, properties) editor = QtWidgets.QComboBox() editor.addItems(self.datamap.itemDelegateForRow(i).items[1]) self.datamap.setColumnWidth(1, editor.sizeHint().width()) elif j == 1: # Variable cambiada, cambiar unidades disponibles value = self.datamap.item(i, 1).text() ind = properties.index(value) if obj.propertiesUnit()[ind] == str: self.datamap.itemDelegateForRow(i).setItemsByIndex(2, [" "]) self.datamap.item(i, 2).setText(" ") else: self.datamap.itemDelegateForRow(i).setItemsByIndex( 2, obj.propertiesNames()[ind][2].__text__) elif j == 3: self.datamap.item(i, 4).setText("") def addRow(self, fila): datamap = self.Equipment.kwargs["datamap"][:] data = {} data["entity"] = str(fila[0]) data["property"] = str(fila[1]) data["unit"] = str(fila[2]) data["sheet"] = str(fila[3]) data["cell"] = str(fila[4]) datamap.append(data) self.changeParams("datamap", datamap)
class UI_equipment(UI_equip): """Spreadsheet interaction equipment edition dialog""" Equipment = Spreadsheet() def __init__(self, equipment=None, project=None, parent=None): """ equipment: Initial equipment instance to model """ super(UI_equipment, self).__init__(Spreadsheet, entrada=True, salida=True, calculo=False, parent=parent) self.project = project # Calculate tab layout = QtGui.QGridLayout(self.entrada) label = QtGui.QApplication.translate("pychemqt", "Spreadsheet path") + ":" msg = QtGui.QApplication.translate("pychemqt", "Select Spreadsheet") patrones = QtCore.QStringList() if os.environ["ezodf"]: patrones.append( QtGui.QApplication.translate( "pychemqt", "Libreoffice spreadsheet files") + " (*.ods)") # if os.environ["xlwt"]: # patrones.append(QtGui.QApplication.translate( # "pychemqt", "Microsoft Excel 97/2000/XP/2003 XMLL")+ " (*.xls)") if os.environ["openpyxl"]: patrones.append( QtGui.QApplication.translate( "pychemqt", "Microsoft Excel 2007/2010 XML") + " (*.xlsx)") patron = patrones.join(";;") self.filename = PathConfig(label, msg=msg, patron=patron) self.filename.valueChanged.connect(self.changeSpreadsheet) layout.addWidget(self.filename, 1, 1) header = [ QtGui.QApplication.translate("pychemqt", "Entity"), QtGui.QApplication.translate("pychemqt", "Variable"), QtGui.QApplication.translate("pychemqt", "Unit value"), QtGui.QApplication.translate("pychemqt", "Sheet"), QtGui.QApplication.translate("pychemqt", "Cell") ] self.datamap = Tabla(5, filas=1, dinamica=True, horizontalHeader=header, verticalHeader=False, orientacion=QtCore.Qt.AlignLeft, num=False, delegateforRow=TableDelegate, parent=self) self.datamap.setEnabled(False) self.datamap.cellChanged.connect(self.cellChanged) self.datamap.rowFinished.connect(self.addRow) layout.addWidget(self.datamap, 2, 1) layout.addItem( QtGui.QSpacerItem(10, 10, QtGui.QSizePolicy.Expanding, QtGui.QSizePolicy.Expanding), 10, 1) entitys = [] for stream in self.project.streams.keys(): entitys.append("s%i" % stream) for equip in self.project.items.keys(): if equip[0] == "e": entitys.append(equip) self.datamap.itemDelegateForRow(0).setItemsByIndex(0, entitys) self.entitys = entitys if equipment: self.setEquipment(equipment) def changeSpreadsheet(self, path): self.datamap.setEnabled(bool(path)) self.changeParams("filename", str(path)) self.datamap.blockSignals(True) self.datamap.clear() self.datamap.blockSignals(False) spreadsheet = ezodf.opendoc(path) sheets = [name for name in spreadsheet.sheets.names()] self.datamap.itemDelegateForRow(0).setItemsByIndex(3, sheets) def rellenarInput(self): self.blockSignals(True) self.datamap.itemDelegateForRow(self.datamap.rowCount() - 1).setItemsByIndex(0, self.entitys) if self.Equipment.status: self.datamap.setEnabled(True) self.filename.setText(self.Equipment.kwargs["filename"]) self.datamap.itemDelegateForRow(0).setItemsByIndex( 3, self.Equipment.sheets) self.datamap.blockSignals(True) self.datamap.clear() if self.Equipment.kwargs["datamap"]: for i, data in enumerate(self.Equipment.kwargs["datamap"]): self.datamap.addRow() self.datamap.itemDelegateForRow(i).setItemsByIndex( 0, self.entitys) self.datamap.itemDelegateForRow(i).setItemsByIndex( 3, self.Equipment.sheets) self.datamap.setItem(i, 0, QtGui.QTableWidgetItem(data["entity"])) self.datamap.setItem(i, 1, QtGui.QTableWidgetItem(data["property"])) self.datamap.setItem(i, 2, QtGui.QTableWidgetItem(data["unit"])) self.datamap.setItem(i, 3, QtGui.QTableWidgetItem(data["sheet"])) self.datamap.setItem(i, 4, QtGui.QTableWidgetItem(data["cell"])) self.datamap.itemDelegateForRow(self.datamap.rowCount() - 1).setItemsByIndex( 0, self.entitys) self.datamap.itemDelegateForRow(self.datamap.rowCount() - 1).setItemsByIndex( 3, self.Equipment.sheets) self.datamap.blockSignals(False) self.blockSignals(False) def rellenar(self): self.rellenarInput() self.status.setState(self.Equipment.status, self.Equipment.msg) def cellChanged(self, i, j): obj = self.project.getObject(str(self.datamap.item(i, 0).text())) properties = [prop[0] for prop in obj.propertiesNames()] if j == 0: # Entity cambiado, cambiar variables disponibles self.datamap.itemDelegateForRow(i).setItemsByIndex(1, properties) editor = QtGui.QComboBox() editor.addItems(self.datamap.itemDelegateForRow(i).items[1]) self.datamap.setColumnWidth(1, editor.sizeHint().width()) elif j == 1: # Variable cambiada, cambiar unidades disponibles value = self.datamap.item(i, 1).text() ind = properties.index(value) if obj.propertiesUnit()[ind] == str: self.datamap.itemDelegateForRow(i).setItemsByIndex(2, [" "]) self.datamap.item(i, 2).setText(" ") else: self.datamap.itemDelegateForRow(i).setItemsByIndex( 2, obj.propertiesNames()[ind][2].__text__) elif j == 3: self.datamap.item(i, 4).setText("") def addRow(self, fila): datamap = self.Equipment.kwargs["datamap"][:] data = {} data["entity"] = str(fila[0]) data["property"] = unicode(fila[1]) data["unit"] = unicode(fila[2]) data["sheet"] = unicode(fila[3]) data["cell"] = str(fila[4]) datamap.append(data) self.changeParams("datamap", datamap)