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_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_()