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 Entrada_Datos(QtWidgets.QDialog):
"""Table data input dialog"""
def __init__(self,
data=None,
t=[],
property=[],
horizontalHeader=[],
title="",
help=False,
helpFile="",
DIPPR=False,
tc=0,
tcValue=None,
eq=1,
parent=None):
"""
title: window title
data: mrray with original data
t: values for x column, generally temperature
property: values for 2...n columns
horizontalHeader: List with column title
help: boolean to show help button
helpFile: Path for help file, file or url
DIPPR: boolean to show DIPPR widget
tc: boolean to show critical temperature (same DIPPR eq need it)
tcValue: value for critical temperature
eq: Value for DIPPR equation
"""
super(Entrada_Datos, self).__init__(parent)
self.setWindowTitle(title)
self.columnas = len(horizontalHeader)
self.horizontalHeader = horizontalHeader
self.title = title
self.helpFile = helpFile
gridLayout = QtWidgets.QGridLayout(self)
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.Abrir)
gridLayout.addWidget(self.botonAbrir, 1, 1)
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.Guardar)
gridLayout.addWidget(self.botonGuardar, 1, 2)
self.botonDelete = QtWidgets.QPushButton(
QtGui.QIcon(
QtGui.QPixmap(os.environ["pychemqt"] +
"/images/button/clear.png")),
QtWidgets.QApplication.translate("pychemqt", "Clear"))
self.botonDelete.clicked.connect(self.Borrar)
gridLayout.addWidget(self.botonDelete, 1, 3)
gridLayout.addItem(
QtWidgets.QSpacerItem(0, 0, QtWidgets.QSizePolicy.Expanding,
QtWidgets.QSizePolicy.Expanding), 1, 4)
self.tabla = Tabla(self.columnas,
horizontalHeader=horizontalHeader,
verticalHeader=False,
stretch=False)
self.tabla.setConnected()
if data:
self.tabla.setData(data)
self.tabla.addRow()
elif t and property:
self.tabla.setColumn(0, t)
self.tabla.setColumn(1, property)
gridLayout.addWidget(self.tabla, 2, 1, 1, 4)
if DIPPR:
self.eqDIPPR = eqDIPPR(eq)
gridLayout.addWidget(self.eqDIPPR, 3, 1, 1, 4)
self.eqDIPPR.eqDIPPR.valueChanged.connect(self.showTc)
if tc:
lyt = QtWidgets.QHBoxLayout()
self.labelTc = QtWidgets.QLabel("Tc: ", self)
lyt.addWidget(self.labelTc)
self.tc = Entrada_con_unidades(Temperature, value=tcValue)
lyt.addWidget(self.tc)
lyt.addItem(
QtWidgets.QSpacerItem(0, 0, QtWidgets.QSizePolicy.Expanding,
QtWidgets.QSizePolicy.Expanding))
gridLayout.addItem(lyt, 4, 1, 1, 4)
self.showTc(1)
if help:
botones = QtWidgets.QDialogButtonBox.Help | \
QtWidgets.QDialogButtonBox.Cancel | \
QtWidgets.QDialogButtonBox.Ok
else:
botones = QtWidgets.QDialogButtonBox.Cancel | \
QtWidgets.QDialogButtonBox.Ok
self.boton = QtWidgets.QDialogButtonBox(botones)
self.boton.accepted.connect(self.accept)
self.boton.rejected.connect(self.reject)
self.boton.helpRequested.connect(self.ayuda)
gridLayout.addWidget(self.boton, 5, 1, 1, 4)
def showTc(self, value):
self.labelTc.setVisible(value in (7, 9))
self.tc.setVisible(value in (7, 9))
def Abrir(self):
fname = QtWidgets.QFileDialog.getOpenFileName(
self, QtWidgets.QApplication.translate("pychemqt",
"Open text file"), "./")
if fname:
data = loadtxt(fname)
self.tabla.setData(data)
self.tabla.addRow()
def Guardar(self):
fname = QtWidgets.QFileDialog.getSaveFileName(
self,
QtWidgets.QApplication.translate("pychemqt", "Save data to file"),
"./")
if fname:
with open(fname, 'w') as file:
file.write("#" + self.title + "\n")
file.write("#")
try:
for i in self.horizontalHeader:
file.write(i + "\t")
except UnicodeEncodeError:
pass
file.write("\n")
data = self.data
for fila in range(len(data)):
for columna in range(self.tabla.columnCount()):
file.write(str(data[fila][columna]) + "\t")
file.write("\n")
def Borrar(self):
"""Clear table"""
self.tabla.setRowCount(1)
self.tabla.clearContents()
def ayuda(self):
"""Show help file"""
url = QtCore.QUrl(self.helpFile)
QtGui.QDesktopServices.openUrl(url)
@property
def data(self):
return self.tabla.getData()
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 InputTableWidget(QtWidgets.QWidget):
"""Table data input dialog"""
def __init__(self, columnas, data=None, t=[], property=[],
horizontalHeader=[], title="", DIPPR=False, hasTc=0,
Tc=None, eq=1, unit=[], parent=None):
"""
data: mrray with original data
t: values for x column, generally temperature
property: values for 2...n columns
horizontalHeader: List with column title
DIPPR: boolean to show DIPPR widget
hasTc: boolean to show critical temperature (some DIPPR eq need it)
Tc: value for critical temperature
eq: Value for DIPPR equation
unit: List of unidades classes for column definition
"""
super(InputTableWidget, self).__init__(parent)
self.columnas = columnas
self.title = title
self.unit = unit
gridLayout = QtWidgets.QGridLayout(self)
gridLayout.setContentsMargins(0, 0, 0, 0)
openButton = QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(
os.environ["pychemqt"]+"/images/button/fileOpen.png")), "")
openButton.setToolTip(QtWidgets.QApplication.translate(
"pychemqt", "Load data from a file"))
openButton.clicked.connect(self.open)
gridLayout.addWidget(openButton, 1, 1)
saveButton = QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(
os.environ["pychemqt"]+"/images/button/fileSave.png")), "")
saveButton.setToolTip(QtWidgets.QApplication.translate(
"pychemqt", "Save data to a file"))
saveButton.clicked.connect(self.save)
gridLayout.addWidget(saveButton, 1, 2)
clearButton = QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(
os.environ["pychemqt"]+"/images/button/clear.png")), "")
clearButton.setToolTip(QtWidgets.QApplication.translate(
"pychemqt", "Clear data"))
clearButton.clicked.connect(self.delete)
gridLayout.addWidget(clearButton, 1, 3)
gridLayout.addItem(QtWidgets.QSpacerItem(
0, 0, QtWidgets.QSizePolicy.Expanding,
QtWidgets.QSizePolicy.Fixed), 1, 4)
self.tabla = Tabla(self.columnas, horizontalHeader=horizontalHeader,
verticalHeader=False, stretch=False)
self.tabla.setConnected()
if unit:
hHeader = []
for unit, title in zip(self.unit, horizontalHeader):
hHeader.append("%s, %s" % (title, unit.text()))
self.tabla.setHorizontalHeaderLabels(hHeader)
self.tabla.horizontalHeader().sectionClicked.connect(self.editUnit)
if data:
self.tabla.setData(data)
self.tabla.addRow()
elif t and property:
self.tabla.setColumn(0, t)
self.tabla.setColumn(1, property)
gridLayout.addWidget(self.tabla, 2, 1, 1, 4)
if DIPPR:
self.eqDIPPR = eqDIPPR(eq)
gridLayout.addWidget(self.eqDIPPR, 3, 1, 1, 4)
self.eqDIPPR.eqDIPPR.valueChanged.connect(self.showTc)
self.labelTc = QtWidgets.QLabel("Tc: ", self)
gridLayout.addWidget(self.labelTc, 4, 1)
self.tc = Entrada_con_unidades(Temperature, value=Tc)
gridLayout.addWidget(self.tc, 4, 2, 1, 3)
self.showTc(1)
def showTc(self, value):
"""Show/hide Tc widget"""
self.labelTc.setVisible(value in (7, 9))
self.tc.setVisible(value in (7, 9))
def open(self):
"""Load data from a test file"""
fname, ext = QtWidgets.QFileDialog.getOpenFileName(
self,
QtWidgets.QApplication.translate("pychemqt", "Open text file"),
"./")
if fname:
try:
# Numpy raise error if use the fname directly and find a
# non-latin1 character, inclusive in comment lines
with open(fname, "rb") as file:
data = loadtxt(file)
self.delete()
self.tabla.setData(data)
except ValueError as er:
# Raise a error msg if the file can load by loadtxt, the user
# can select any type of file and the input error is possible
title = QtWidgets.QApplication.translate(
"pychemqt", "Failed to load file")
msg = fname + "\n" + er.args[0]
QtWidgets.QMessageBox.critical(self, title, msg)
def save(self):
"""Save currend data of table to a file"""
fname, ext = QtWidgets.QFileDialog.getSaveFileName(
self,
QtWidgets.QApplication.translate("pychemqt", "Save data to file"),
"./")
if fname:
with open(fname, 'w') as file:
file.write("#"+self.title+"\n")
file.write("#")
for i in range(self.tabla.columnCount()):
item = self.tabla.horizontalHeaderItem(i)
file.write(item.text()+"\t")
file.write("\n")
data = self.data
for fila in range(len(data)):
for columna in range(self.tabla.columnCount()):
file.write(str(data[fila][columna])+"\t")
file.write("\n")
def delete(self):
"""Clear table"""
self.tabla.setRowCount(0)
self.tabla.clearContents()
self.tabla.addRow()
@property
def data(self):
return self.tabla.getData()
def column(self, column, magnitud=None, unit="conf"):
"""
column: column to get
magnitud: magnitud to get the values
unit: unit of the values in table"""
data = self.tabla.getColumn(column)
if self.unit:
magnitud = self.unit[column]
tx = self.tabla.horizontalHeaderItem(column).text().split(", ")[-1]
unit = magnitud.__units__[magnitud.__text__.index(tx)]
if magnitud is not None:
data = [magnitud(x, unit) for x in data]
return data
def editUnit(self, col):
"""Show dialog to config input unit"""
unit = self.unit[col]
widget = QtWidgets.QComboBox(self.tabla)
for txt in unit.__text__:
widget.addItem(txt)
txt = self.tabla.horizontalHeaderItem(col).text().split(", ")[-1]
widget.setCurrentText(txt)
# Define Unit combobox geometry
size = self.tabla.horizontalHeader().sectionSize(col)
pos = self.tabla.horizontalHeader().sectionPosition(col)
h = self.tabla.horizontalHeader().height()
geometry = QtCore.QRect(pos, 0, size, h)
widget.setGeometry(geometry)
widget.currentIndexChanged["int"].connect(
partial(self.updateHeader, col))
widget.show()
widget.showPopup()
def updateHeader(self, col, index):
"""Change the text in header"""
widget = self.sender()
txt = self.tabla.horizontalHeaderItem(col).text()
newtxt = "%s, %s" % (txt.split(",")[0], widget.currentText())
self.tabla.setHorizontalHeaderItem(
col, QtWidgets.QTableWidgetItem(newtxt))
widget.close()
