def __init__(self, fluid, melting=False, parent=None):
"""
fluid: initial fluid instance
melting: boolean to add melting line calculation
"""
super(AddPoint, self).__init__(parent)
self.setWindowTitle(
QtWidgets.QApplication.translate("pychemqt", "Add Point to line"))
layout = QtWidgets.QGridLayout(self)
self.fluid = fluid
self.Inputs = []
for i, (title, key, unit) in enumerate(meos.inputData):
layout.addWidget(QtWidgets.QLabel(title), i, 1)
if unit is unidades.Dimensionless:
entrada = Entrada_con_unidades(float)
else:
entrada = Entrada_con_unidades(unit)
entrada.valueChanged.connect(partial(self.update, key))
self.Inputs.append(entrada)
layout.addWidget(entrada, i, 2)
self.status = Status(self.fluid.status, self.fluid.msg)
layout.addWidget(self.status, i + 1, 1, 1, 2)
if isinstance(fluid, meos.MEoS) and fluid._melting:
self.checkMelting = QtWidgets.QRadioButton(
QtWidgets.QApplication.translate("pychemqt", "Melting Point"))
self.checkMelting.setChecked(melting)
layout.addWidget(self.checkMelting, i + 2, 1, 1, 2)
i += 1
layout.addWidget(
QtWidgets.QLabel(QtWidgets.QApplication.translate(
"pychemqt", "To")), i + 2, 1)
self.To = Entrada_con_unidades(unidades.Temperature)
self.To.valueChanged.connect(partial(self.update, "To"))
layout.addWidget(self.To, i + 2, 2)
layout.addWidget(
QtWidgets.QLabel(
QtWidgets.QApplication.translate("pychemqt", "rhoo")), i + 3,
1)
self.rhoo = Entrada_con_unidades(unidades.Density)
self.rhoo.valueChanged.connect(partial(self.update, "rhoo"))
layout.addWidget(self.rhoo, i + 3, 2)
self.checkBelow = QtWidgets.QCheckBox(
QtWidgets.QApplication.translate("pychemqt",
"Add below selected point"))
layout.addWidget(self.checkBelow, i + 4, 1, 1, 2)
self.buttonBox = QtWidgets.QDialogButtonBox(
QtWidgets.QDialogButtonBox.Reset | QtWidgets.QDialogButtonBox.Ok
| QtWidgets.QDialogButtonBox.Cancel)
self.buttonBox.clicked.connect(self.click)
layout.addWidget(self.buttonBox, i + 5, 1, 1, 2)
def loadUI(self):
"""Define common widget for chid class"""
layoutBottom = QtGui.QHBoxLayout()
self.status = Status()
layoutBottom.addWidget(self.status)
self.buttonShowDetails = QtGui.QPushButton(
QtGui.QApplication.translate("pychemqt", "Show Details"))
self.buttonShowDetails.clicked.connect(self.showDetails)
self.buttonShowDetails.setEnabled(False)
layoutBottom.addWidget(self.buttonShowDetails)
self.buttonBox = QtGui.QDialogButtonBox(QtGui.QDialogButtonBox.Cancel
| QtGui.QDialogButtonBox.Save)
self.buttonBox.button(QtGui.QDialogButtonBox.Save).setEnabled(False)
self.buttonBox.accepted.connect(self.save)
self.buttonBox.rejected.connect(self.reject)
layoutBottom.addWidget(self.buttonBox)
self.layout().addLayout(layoutBottom, 30, 0, 1, 6)
class newComponent(QtWidgets.QDialog):
"""Main dialog class with common functionality"""
def loadUI(self):
"""Define common widget for chid class"""
layoutBottom = QtWidgets.QHBoxLayout()
self.status = Status()
layoutBottom.addWidget(self.status)
self.buttonShowDetails = QtWidgets.QPushButton(
QtWidgets.QApplication.translate("pychemqt", "Show Details"))
self.buttonShowDetails.clicked.connect(self.showDetails)
self.buttonShowDetails.setEnabled(False)
layoutBottom.addWidget(self.buttonShowDetails)
self.btonBox = QtWidgets.QDialogButtonBox(
QtWidgets.QDialogButtonBox.Cancel
| QtWidgets.QDialogButtonBox.Save)
self.btonBox.button(QtWidgets.QDialogButtonBox.Save).setEnabled(False)
self.btonBox.accepted.connect(self.save)
self.btonBox.rejected.connect(self.reject)
layoutBottom.addWidget(self.btonBox)
self.layout().addLayout(layoutBottom)
def save(self):
"""Save new componente in user database"""
elemento = self.unknown.export2Component()
sql.inserElementsFromArray(sql.databank_Custom_name, [elemento])
Dialog = View_Component(1001 + sql.N_comp_Custom)
Dialog.show()
QtWidgets.QDialog.accept(self)
def changeParams(self, parametro, valor):
self.calculo(**{parametro: valor})
def calculo(self, **kwargs):
self.status.setState(4)
self.unknown(**kwargs)
self.status.setState(self.unknown.status, self.unknown.msg)
self.buttonShowDetails.setEnabled(self.unknown.status)
self.btonBox.button(QtWidgets.QDialogButtonBox.Save).setEnabled(
self.unknown.status)
def showDetails(self):
"""Show details of new component"""
dialog = self.ViewDetails(self.unknown)
dialog.exec_()
class newComponent(QtGui.QDialog):
"""Main dialog class with common functionality"""
def loadUI(self):
"""Define common widget for chid class"""
layoutBottom = QtGui.QHBoxLayout()
self.status = Status()
layoutBottom.addWidget(self.status)
self.buttonShowDetails = QtGui.QPushButton(
QtGui.QApplication.translate("pychemqt", "Show Details"))
self.buttonShowDetails.clicked.connect(self.showDetails)
self.buttonShowDetails.setEnabled(False)
layoutBottom.addWidget(self.buttonShowDetails)
self.buttonBox = QtGui.QDialogButtonBox(QtGui.QDialogButtonBox.Cancel |
QtGui.QDialogButtonBox.Save)
self.buttonBox.button(QtGui.QDialogButtonBox.Save).setEnabled(False)
self.buttonBox.accepted.connect(self.save)
self.buttonBox.rejected.connect(self.reject)
layoutBottom.addWidget(self.buttonBox)
self.layout().addLayout(layoutBottom, 30, 0, 1, 6)
def save(self):
"""Save new componente in user database"""
elemento = self.unknown.export2Component()
sql.inserElementsFromArray(sql.databank_Custom_name, [elemento])
Dialog = View_Component(1001+sql.N_comp_Custom)
Dialog.show()
QtGui.QDialog.accept(self)
def changeParams(self, parametro, valor):
self.calculo(**{parametro: valor})
def calculo(self, **kwargs):
self.status.setState(4)
self.unknown(**kwargs)
self.status.setState(self.unknown.status, self.unknown.msg)
self.buttonShowDetails.setEnabled(self.unknown.status)
self.buttonBox.button(QtGui.QDialogButtonBox.Save).setEnabled(
self.unknown.status)
def showDetails(self):
"""Show details of new component"""
dialog = self.ViewDetails(self.unknown)
dialog.exec_()
def loadUI(self):
"""Define common widget for chid class"""
layoutBottom = QtGui.QHBoxLayout()
self.status = Status()
layoutBottom.addWidget(self.status)
self.buttonShowDetails = QtGui.QPushButton(
QtGui.QApplication.translate("pychemqt", "Show Details"))
self.buttonShowDetails.clicked.connect(self.showDetails)
self.buttonShowDetails.setEnabled(False)
layoutBottom.addWidget(self.buttonShowDetails)
self.buttonBox = QtGui.QDialogButtonBox(QtGui.QDialogButtonBox.Cancel |
QtGui.QDialogButtonBox.Save)
self.buttonBox.button(QtGui.QDialogButtonBox.Save).setEnabled(False)
self.buttonBox.accepted.connect(self.save)
self.buttonBox.rejected.connect(self.reject)
layoutBottom.addWidget(self.buttonBox)
self.layout().addLayout(layoutBottom, 30, 0, 1, 6)
def __init__(self, equipment, entrada=True, salida=True, calculo=True,
parent=None):
"""
equipment: name of equipment to model
entrada: boolean to create or not the input tab
salida: boolean to create or not the input tab
- True para equipos con varias entradas/salidas, create de tab,
the child must define the UI_corriente
- False para equipos con una, create UI_corriente
- None: Not create nothing
calculo: boolean to create or not the calcule tab
"""
super(UI_equip, self).__init__(parent)
self.setWindowTitle(equipment.title)
icono = os.path.join(IMAGE_PATH, "equipment",
"%s.png" % equipment.__name__.lower())
self.setWindowIcon(QtGui.QIcon(QtGui.QPixmap(icono)))
self.evaluate = Evaluate()
self.evaluate.finished.connect(self.rellenar)
layout = QtWidgets.QGridLayout(self)
self.tabWidget = QtWidgets.QTabWidget()
layout.addWidget(self.tabWidget, 0, 0, 1, 3)
self.status = Status()
layout.addWidget(self.status, 1, 0, 1, 1)
self.checkIgnorar = QtWidgets.QCheckBox()
self.checkIgnorar.setText(
QtWidgets.QApplication.translate("pychemqt", "Ignore"))
self.checkIgnorar.toggled.connect(self.ignorar)
layout.addWidget(self.checkIgnorar, 1, 1, 1, 1)
self.buttonBox = QtWidgets.QDialogButtonBox(
QtWidgets.QDialogButtonBox.Cancel | QtWidgets.QDialogButtonBox.Ok |
QtWidgets.QDialogButtonBox.Help)
self.buttonBox.accepted.connect(self.accept)
self.buttonBox.rejected.connect(self.reject)
self.buttonBox.helpRequested.connect(self.ayuda)
layout.addWidget(self.buttonBox, 1, 2, 1, 1)
if not equipment.help:
button = self.buttonBox.button(QtWidgets.QDialogButtonBox.Help)
button.setVisible(False)
# Input tab
if entrada:
self.Entrada = QtWidgets.QTabWidget()
self.tabWidget.addTab(
self.Entrada,
QtGui.QIcon(os.path.join(IMAGE_PATH, "equipment", "in.svg")),
QtWidgets.QApplication.translate("pychemqt", "Input"))
elif entrada is None:
pass
else:
self.Entrada = Ui_corriente()
self.Entrada.Changed.connect(partial(self.changeParams, "entrada"))
self.tabWidget.addTab(
self.Entrada,
QtGui.QIcon(os.path.join(IMAGE_PATH, "equipment", "in.svg")),
QtWidgets.QApplication.translate("pychemqt", "Input"))
# Calcule tab
if calculo:
self.tabCalculo = QtWidgets.QWidget()
self.tabWidget.addTab(
self.tabCalculo,
QtGui.QIcon(os.path.join(
IMAGE_PATH, "button", "calculator.png")),
QtWidgets.QApplication.translate("pychemqt", "Calculation"))
# Cost tab
if equipment.indiceCostos is not None:
self.tabCostos = QtWidgets.QWidget()
self.tabWidget.addTab(
self.tabCostos,
QtGui.QIcon(os.path.join(
IMAGE_PATH, "button", "currency.png")),
QtWidgets.QApplication.translate("pychemqt", "Cost"))
# Output tab
if salida:
self.Salida = QtWidgets.QTabWidget()
self.tabWidget.addTab(
self.Salida,
QtGui.QIcon(os.path.join(IMAGE_PATH, "equipment", "out.svg")),
QtWidgets.QApplication.translate("pychemqt", "Output"))
elif salida is None:
pass
else:
self.Salida = Ui_corriente(readOnly=True)
self.tabWidget.addTab(
self.Salida,
QtGui.QIcon(os.path.join(IMAGE_PATH, "equipment", "out.svg")),
QtWidgets.QApplication.translate("pychemqt", "Output"))
# Notes tab
self.tabNotas = TextEditor()
self.tabWidget.addTab(
self.tabNotas,
QtGui.QIcon(os.path.join(IMAGE_PATH, "button", "editor.png")),
QtWidgets.QApplication.translate("pychemqt", "Notes"))
self.tabNotas.notas.textChanged.connect(self.cambiar_notas)
class UI_equip(QtWidgets.QDialog):
"""UI general for equipments, each child class must define specifics"""
def __init__(self, equipment, entrada=True, salida=True, calculo=True,
parent=None):
"""
equipment: name of equipment to model
entrada: boolean to create or not the input tab
salida: boolean to create or not the input tab
- True para equipos con varias entradas/salidas, create de tab,
the child must define the UI_corriente
- False para equipos con una, create UI_corriente
- None: Not create nothing
calculo: boolean to create or not the calcule tab
"""
super(UI_equip, self).__init__(parent)
self.setWindowTitle(equipment.title)
icono = os.path.join(IMAGE_PATH, "equipment",
"%s.png" % equipment.__name__.lower())
self.setWindowIcon(QtGui.QIcon(QtGui.QPixmap(icono)))
self.evaluate = Evaluate()
self.evaluate.finished.connect(self.rellenar)
layout = QtWidgets.QGridLayout(self)
self.tabWidget = QtWidgets.QTabWidget()
layout.addWidget(self.tabWidget, 0, 0, 1, 3)
self.status = Status()
layout.addWidget(self.status, 1, 0, 1, 1)
self.checkIgnorar = QtWidgets.QCheckBox()
self.checkIgnorar.setText(
QtWidgets.QApplication.translate("pychemqt", "Ignore"))
self.checkIgnorar.toggled.connect(self.ignorar)
layout.addWidget(self.checkIgnorar, 1, 1, 1, 1)
self.buttonBox = QtWidgets.QDialogButtonBox(
QtWidgets.QDialogButtonBox.Cancel | QtWidgets.QDialogButtonBox.Ok |
QtWidgets.QDialogButtonBox.Help)
self.buttonBox.accepted.connect(self.accept)
self.buttonBox.rejected.connect(self.reject)
self.buttonBox.helpRequested.connect(self.ayuda)
layout.addWidget(self.buttonBox, 1, 2, 1, 1)
if not equipment.help:
button = self.buttonBox.button(QtWidgets.QDialogButtonBox.Help)
button.setVisible(False)
# Input tab
if entrada:
self.Entrada = QtWidgets.QTabWidget()
self.tabWidget.addTab(
self.Entrada,
QtGui.QIcon(os.path.join(IMAGE_PATH, "equipment", "in.svg")),
QtWidgets.QApplication.translate("pychemqt", "Input"))
elif entrada is None:
pass
else:
self.Entrada = Ui_corriente()
self.Entrada.Changed.connect(partial(self.changeParams, "entrada"))
self.tabWidget.addTab(
self.Entrada,
QtGui.QIcon(os.path.join(IMAGE_PATH, "equipment", "in.svg")),
QtWidgets.QApplication.translate("pychemqt", "Input"))
# Calcule tab
if calculo:
self.tabCalculo = QtWidgets.QWidget()
self.tabWidget.addTab(
self.tabCalculo,
QtGui.QIcon(os.path.join(
IMAGE_PATH, "button", "calculator.png")),
QtWidgets.QApplication.translate("pychemqt", "Calculation"))
# Cost tab
if equipment.indiceCostos is not None:
self.tabCostos = QtWidgets.QWidget()
self.tabWidget.addTab(
self.tabCostos,
QtGui.QIcon(os.path.join(
IMAGE_PATH, "button", "currency.png")),
QtWidgets.QApplication.translate("pychemqt", "Cost"))
# Output tab
if salida:
self.Salida = QtWidgets.QTabWidget()
self.tabWidget.addTab(
self.Salida,
QtGui.QIcon(os.path.join(IMAGE_PATH, "equipment", "out.svg")),
QtWidgets.QApplication.translate("pychemqt", "Output"))
elif salida is None:
pass
else:
self.Salida = Ui_corriente(readOnly=True)
self.tabWidget.addTab(
self.Salida,
QtGui.QIcon(os.path.join(IMAGE_PATH, "equipment", "out.svg")),
QtWidgets.QApplication.translate("pychemqt", "Output"))
# Notes tab
self.tabNotas = TextEditor()
self.tabWidget.addTab(
self.tabNotas,
QtGui.QIcon(os.path.join(IMAGE_PATH, "button", "editor.png")),
QtWidgets.QApplication.translate("pychemqt", "Notes"))
self.tabNotas.notas.textChanged.connect(self.cambiar_notas)
def addSalida(self, title, **kw):
widget = Ui_corriente(readOnly=True, **kw)
self.Salida.addTab(widget, title)
def addEntrada(self, title, key, **kw):
widget = Ui_corriente(**kw)
widget.Changed.connect(partial(self.changeParams, key))
self.Entrada.addTab(widget, title)
def ignorar(self, bool):
"""Ignore the equipment"""
if bool:
self.status.setState(2)
else:
self.status.restaurar()
self.tabWidget.setEnabled(not bool)
def cambiar_notas(self):
"""Change notes properties"""
htm = self.tabNotas.notas.toHtml()
txt = self.tabNotas.notas.toPlainText()
self.Equipment.setNotas(htm, txt)
def ayuda(self):
"""Show help page"""
url = QtCore.QUrl(self.Equipment.help)
QtGui.QDesktopServices.openUrl(url)
def setEquipment(self, equipment):
self.Equipment = equipment
self.rellenar()
def changeParams(self, key, value):
"""Change any kwargs value"""
self.calculo(**{key: value})
def changeParamsCoste(self, parametro, valor):
"""Change any cost kwarg value,
separate of normal calcule to improve performance"""
self.Equipment.cleanOldValues(**{str(parametro): valor})
if self.Equipment.status:
self.Equipment.coste()
self.rellenar()
def calculo(self, **kwargs):
"""Start equipment calcule
use a different thread to improve UI response"""
self.status.setState(4)
self.evaluate.start(self.Equipment, kwargs)
def rellenar(self):
"""Fill widget with equipment values"""
self.rellenarInput()
if self.Equipment.status in [1, 3]:
self.tabNotas.setText(self.Equipment.notas)
for variable in self.Equipment.calculateValue:
self.__getattribute__(variable).setValue(
self.Equipment.__getattribute__(variable))
if len(self.Equipment.salida) == 1:
self.Salida.setCorriente(self.Equipment.salida[0])
else:
for i, salida in enumerate(self.Equipment.salida):
self.Salida.widget(i).setCorriente(salida)
if self.Equipment.indiceCostos is not None and \
self.Equipment.statusCoste:
for variable in self.Equipment.calculateCostos:
self.__getattribute__(variable).setValue(
self.Equipment.__getattribute__(variable))
self.status.setState(self.Equipment.status, self.Equipment.msg)
def rellenarInput(self):
"""Fill widget with input value of equipment"""
self.blockSignals(True)
if len(self.Equipment.kwargsInput) == 1:
self.Entrada.blockSignals(True)
entrada = self.Equipment.kwargsInput[0]
self.Entrada.setCorriente(self.Equipment.kwargs[entrada])
self.Entrada.blockSignals(False)
else:
for i, entrada in enumerate(self.Equipment.kwargsInput):
widget = self.Entrada.widget(i)
widget.blockSignals(True)
widget.setCorriente(self.Equipment.kwargs[entrada])
widget.blockSignals(False)
for variable in self.Equipment.kwargsValue:
self.__getattribute__(variable).setValue(
self.Equipment.kwargs[variable])
for combo in self.Equipment.kwargsList:
self.__getattribute__(combo).setCurrentIndex(
self.Equipment.kwargs[combo])
for chck in self.Equipment.kwargsCheck:
self.__getattribute__(chck).setChecked(self.Equipment.kwargs[chck])
if self.Equipment.indiceCostos is not None:
self.Costos.setFactor(self.Equipment.kwargs["f_install"])
self.Costos.setBase(self.Equipment.kwargs["Base_index"])
self.Costos.setActual(self.Equipment.kwargs["Current_index"])
self.blockSignals(False)
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)
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_()
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)
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 AddPoint(QtWidgets.QDialog):
"""Dialog to add new point to line2D"""
keys = ["T", "P", "x", "rho", "v", "h", "s", "u"]
def __init__(self, fluid, melting=False, parent=None):
"""
fluid: initial fluid instance
melting: boolean to add melting line calculation
"""
super(AddPoint, self).__init__(parent)
self.setWindowTitle(
QtWidgets.QApplication.translate("pychemqt", "Add Point to line"))
layout = QtWidgets.QGridLayout(self)
self.fluid = fluid
self.Inputs = []
for i, (title, key, unit) in enumerate(meos.inputData):
layout.addWidget(QtWidgets.QLabel(title), i, 1)
if unit is unidades.Dimensionless:
entrada = Entrada_con_unidades(float)
else:
entrada = Entrada_con_unidades(unit)
entrada.valueChanged.connect(partial(self.update, key))
self.Inputs.append(entrada)
layout.addWidget(entrada, i, 2)
self.status = Status(self.fluid.status, self.fluid.msg)
layout.addWidget(self.status, i + 1, 1, 1, 2)
if isinstance(fluid, meos.MEoS) and fluid._melting:
self.checkMelting = QtWidgets.QRadioButton(
QtWidgets.QApplication.translate("pychemqt", "Melting Point"))
self.checkMelting.setChecked(melting)
layout.addWidget(self.checkMelting, i + 2, 1, 1, 2)
i += 1
layout.addWidget(
QtWidgets.QLabel(QtWidgets.QApplication.translate(
"pychemqt", "To")), i + 2, 1)
self.To = Entrada_con_unidades(unidades.Temperature)
self.To.valueChanged.connect(partial(self.update, "To"))
layout.addWidget(self.To, i + 2, 2)
layout.addWidget(
QtWidgets.QLabel(
QtWidgets.QApplication.translate("pychemqt", "rhoo")), i + 3,
1)
self.rhoo = Entrada_con_unidades(unidades.Density)
self.rhoo.valueChanged.connect(partial(self.update, "rhoo"))
layout.addWidget(self.rhoo, i + 3, 2)
self.checkBelow = QtWidgets.QCheckBox(
QtWidgets.QApplication.translate("pychemqt",
"Add below selected point"))
layout.addWidget(self.checkBelow, i + 4, 1, 1, 2)
self.buttonBox = QtWidgets.QDialogButtonBox(
QtWidgets.QDialogButtonBox.Reset | QtWidgets.QDialogButtonBox.Ok
| QtWidgets.QDialogButtonBox.Cancel)
self.buttonBox.clicked.connect(self.click)
layout.addWidget(self.buttonBox, i + 5, 1, 1, 2)
def click(self, button):
"""Manage mouse click event over buttonbox"""
if QtWidgets.QDialogButtonBox.Reset == \
self.buttonBox.standardButton(button):
self.reset()
elif QtWidgets.QDialogButtonBox.Ok == \
self.buttonBox.standardButton(button):
self.accept()
elif QtWidgets.QDialogButtonBox.Cancel == \
self.buttonBox.standardButton(button):
self.reject()
def update(self, key, value):
"""Update fluid instance with new parameter key with value"""
self.status.setState(4)
QtWidgets.QApplication.processEvents()
if isinstance(self.fluid, meos.MEoS) and self.fluid._melting and \
self.checkMelting.isChecked() and key == "T":
P = self.fluid._Melting_Pressure(value)
self.fluid(**{key: value, "P": P})
else:
self.fluid(**{key: value})
if self.fluid.status in (1, 3):
self.fill(self.fluid)
self.status.setState(self.fluid.status, self.fluid.msg)
def fill(self, fluid):
"""Fill dialog widget with fluid properties values"""
self.blockSignals(True)
Config = ConfigParser()
Config.read(config.conf_dir + "pychemqtrc")
for key, input in zip(self.keys, self.Inputs):
input.setValue(fluid.__getattribute__(key))
if key in fluid.kwargs and \
fluid.kwargs[key] != fluid.__class__.kwargs[key]:
input.setResaltado(True)
else:
input.setResaltado(False)
self.blockSignals(False)
def reset(self):
"""Reset dialog widgets to initial clear status"""
self.fluid = self.fluid.__class__()
self.status.setState(self.fluid.status, self.fluid.msg)
self.rhoo.clear()
self.To.clear()
for input in self.Inputs:
input.clear()
input.setResaltado(False)
def __init__(self, equipment, entrada=True, salida=True, calculo=True,
parent=None):
"""
equipment: name of equipment to model
entrada: boolean to create or not the input tab
salida: boolean to create or not the input tab
- True para equipos con varias entradas/salidas, create de tab,
the child must define the UI_corriente
- False para equipos con una, create UI_corriente
- None: Not create nothing
calculo: boolean to create or not the calcule tab
"""
super(UI_equip, self).__init__(parent)
self.setWindowTitle(equipment.title)
icono = os.environ["pychemqt"] + \
"/images/equipment/%s.png" % equipment.__name__.lower()
self.setWindowIcon(QtGui.QIcon(QtGui.QPixmap(icono)))
self.evaluate = Evaluate()
self.evaluate.finished.connect(self.rellenar)
layout = QtWidgets.QGridLayout(self)
self.tabWidget = QtWidgets.QTabWidget()
layout.addWidget(self.tabWidget, 0, 0, 1, 3)
self.status = Status()
layout.addWidget(self.status, 1, 0, 1, 1)
self.checkIgnorar = QtWidgets.QCheckBox()
self.checkIgnorar.setText(QtWidgets.QApplication.translate("pychemqt",
"Ignore"))
self.checkIgnorar.toggled.connect(self.ignorar)
layout.addWidget(self.checkIgnorar, 1, 1, 1, 1)
self.buttonBox = QtWidgets.QDialogButtonBox(QtWidgets.QDialogButtonBox.Cancel |
QtWidgets.QDialogButtonBox.Ok |
QtWidgets.QDialogButtonBox.Help)
self.buttonBox.accepted.connect(self.accept)
self.buttonBox.rejected.connect(self.reject)
self.buttonBox.helpRequested.connect(self.ayuda)
layout.addWidget(self.buttonBox, 1, 2, 1, 1)
if not equipment.help:
self.buttonBox.button(QtWidgets.QDialogButtonBox.Help).setVisible(False)
# Input tab
if entrada:
self.Entrada = QtWidgets.QTabWidget()
self.tabWidget.addTab(
self.Entrada, QtGui.QIcon(os.environ["pychemqt"] +
"/images/equipment/in.svg"),
QtWidgets.QApplication.translate("pychemqt", "Input"))
elif entrada is None:
pass
else:
self.Entrada = UI_corriente.Ui_corriente()
self.Entrada.Changed.connect(partial(self.changeParams, "entrada"))
self.tabWidget.addTab(
self.Entrada, QtGui.QIcon(os.environ["pychemqt"] +
"/images/equipment/in.svg"),
QtWidgets.QApplication.translate("pychemqt", "Input"))
# Calcule tab
if calculo:
self.tabCalculo = QtWidgets.QWidget()
self.tabWidget.addTab(self.tabCalculo,
QtGui.QIcon(os.environ["pychemqt"]+"/images/button/calculator.png"),
QtWidgets.QApplication.translate("pychemqt", "Calculation"))
# Cost tab
if equipment.indiceCostos is not None:
self.tabCostos = QtWidgets.QWidget()
self.tabWidget.addTab(self.tabCostos,
QtGui.QIcon(os.environ["pychemqt"]+"/images/button/currency.png"),
QtWidgets.QApplication.translate("pychemqt", "Cost"))
# Output tab
if salida:
self.Salida = QtWidgets.QTabWidget()
self.tabWidget.addTab(
self.Salida, QtGui.QIcon(os.environ["pychemqt"] +
"/images/equipment/out.svg"),
QtWidgets.QApplication.translate("pychemqt", "Output"))
elif salida is None:
pass
else:
self.Salida = UI_corriente.Ui_corriente(readOnly=True)
self.tabWidget.addTab(
self.Salida, QtGui.QIcon(os.environ["pychemqt"] +
"/images/equipment/out.svg"),
QtWidgets.QApplication.translate("pychemqt", "Output"))
# Notes tab
self.tabNotas = texteditor.TextEditor()
self.tabWidget.addTab(
self.tabNotas, QtGui.QIcon(os.environ["pychemqt"] +
"/images/button/editor.png"),
QtWidgets.QApplication.translate("pychemqt", "Notes"))
self.tabNotas.notas.textChanged.connect(self.cambiar_notas)
class UI_equip(QtWidgets.QDialog):
"""UI general for equipments, each child class must define specifics"""
def __init__(self, equipment, entrada=True, salida=True, calculo=True,
parent=None):
"""
equipment: name of equipment to model
entrada: boolean to create or not the input tab
salida: boolean to create or not the input tab
- True para equipos con varias entradas/salidas, create de tab,
the child must define the UI_corriente
- False para equipos con una, create UI_corriente
- None: Not create nothing
calculo: boolean to create or not the calcule tab
"""
super(UI_equip, self).__init__(parent)
self.setWindowTitle(equipment.title)
icono = os.environ["pychemqt"] + \
"/images/equipment/%s.png" % equipment.__name__.lower()
self.setWindowIcon(QtGui.QIcon(QtGui.QPixmap(icono)))
self.evaluate = Evaluate()
self.evaluate.finished.connect(self.rellenar)
layout = QtWidgets.QGridLayout(self)
self.tabWidget = QtWidgets.QTabWidget()
layout.addWidget(self.tabWidget, 0, 0, 1, 3)
self.status = Status()
layout.addWidget(self.status, 1, 0, 1, 1)
self.checkIgnorar = QtWidgets.QCheckBox()
self.checkIgnorar.setText(QtWidgets.QApplication.translate("pychemqt",
"Ignore"))
self.checkIgnorar.toggled.connect(self.ignorar)
layout.addWidget(self.checkIgnorar, 1, 1, 1, 1)
self.buttonBox = QtWidgets.QDialogButtonBox(QtWidgets.QDialogButtonBox.Cancel |
QtWidgets.QDialogButtonBox.Ok |
QtWidgets.QDialogButtonBox.Help)
self.buttonBox.accepted.connect(self.accept)
self.buttonBox.rejected.connect(self.reject)
self.buttonBox.helpRequested.connect(self.ayuda)
layout.addWidget(self.buttonBox, 1, 2, 1, 1)
if not equipment.help:
self.buttonBox.button(QtWidgets.QDialogButtonBox.Help).setVisible(False)
# Input tab
if entrada:
self.Entrada = QtWidgets.QTabWidget()
self.tabWidget.addTab(
self.Entrada, QtGui.QIcon(os.environ["pychemqt"] +
"/images/equipment/in.svg"),
QtWidgets.QApplication.translate("pychemqt", "Input"))
elif entrada is None:
pass
else:
self.Entrada = UI_corriente.Ui_corriente()
self.Entrada.Changed.connect(partial(self.changeParams, "entrada"))
self.tabWidget.addTab(
self.Entrada, QtGui.QIcon(os.environ["pychemqt"] +
"/images/equipment/in.svg"),
QtWidgets.QApplication.translate("pychemqt", "Input"))
# Calcule tab
if calculo:
self.tabCalculo = QtWidgets.QWidget()
self.tabWidget.addTab(self.tabCalculo,
QtGui.QIcon(os.environ["pychemqt"]+"/images/button/calculator.png"),
QtWidgets.QApplication.translate("pychemqt", "Calculation"))
# Cost tab
if equipment.indiceCostos is not None:
self.tabCostos = QtWidgets.QWidget()
self.tabWidget.addTab(self.tabCostos,
QtGui.QIcon(os.environ["pychemqt"]+"/images/button/currency.png"),
QtWidgets.QApplication.translate("pychemqt", "Cost"))
# Output tab
if salida:
self.Salida = QtWidgets.QTabWidget()
self.tabWidget.addTab(
self.Salida, QtGui.QIcon(os.environ["pychemqt"] +
"/images/equipment/out.svg"),
QtWidgets.QApplication.translate("pychemqt", "Output"))
elif salida is None:
pass
else:
self.Salida = UI_corriente.Ui_corriente(readOnly=True)
self.tabWidget.addTab(
self.Salida, QtGui.QIcon(os.environ["pychemqt"] +
"/images/equipment/out.svg"),
QtWidgets.QApplication.translate("pychemqt", "Output"))
# Notes tab
self.tabNotas = texteditor.TextEditor()
self.tabWidget.addTab(
self.tabNotas, QtGui.QIcon(os.environ["pychemqt"] +
"/images/button/editor.png"),
QtWidgets.QApplication.translate("pychemqt", "Notes"))
self.tabNotas.notas.textChanged.connect(self.cambiar_notas)
def addSalida(self, title, **kw):
widget = UI_corriente.Ui_corriente(readOnly=True, **kw)
self.Salida.addTab(widget, title)
def addEntrada(self, title, key, **kw):
widget = UI_corriente.Ui_corriente(**kw)
widget.Changed.connect(partial(self.changeParams, key))
self.Entrada.addTab(widget, title)
def ignorar(self, bool):
"""Ignore the equipment"""
if bool:
self.status.setState(2)
else:
self.status.restaurar()
self.tabWidget.setEnabled(not bool)
def cambiar_notas(self):
"""Change notes properties"""
htm = self.tabNotas.notas.toHtml()
txt = self.tabNotas.notas.toPlainText()
self.Equipment.setNotas(htm, txt)
def ayuda(self):
"""Show help page"""
Dialog = HelpView(self.windowTitle(), QtCore.QUrl(self.Equipment.help))
Dialog.exec_()
def setEquipment(self, equipment):
self.Equipment = equipment
self.rellenar()
def changeParams(self, key, value):
"""Change any kwargs value"""
self.calculo(**{key: value})
def changeParamsCoste(self, parametro, valor):
"""Change any cost kwarg value,
separate of normal calcule to improve performance"""
self.Equipment.cleanOldValues(**{str(parametro): valor})
if self.Equipment.status:
self.Equipment.coste()
self.rellenar()
def calculo(self, **kwargs):
"""Start equipment calcule
use a different thread to improve UI response"""
self.status.setState(4)
self.evaluate.start(self.Equipment, kwargs)
def rellenar(self):
"""Fill widget with equipment values"""
self.rellenarInput()
if self.Equipment.status in [1, 3]:
self.tabNotas.setText(self.Equipment.notas)
for variable in self.Equipment.calculateValue:
self.__getattribute__(variable).setValue(
self.Equipment.__getattribute__(variable))
if len(self.Equipment.salida) == 1:
self.Salida.setCorriente(self.Equipment.salida[0])
else:
for i, salida in enumerate(self.Equipment.salida):
self.Salida.widget(i).setCorriente(salida)
if self.Equipment.indiceCostos is not None and \
self.Equipment.statusCoste:
for variable in self.Equipment.calculateCostos:
self.__getattribute__(variable).setValue(
self.Equipment.__getattribute__(variable))
self.status.setState(self.Equipment.status, self.Equipment.msg)
def rellenarInput(self):
"""Fill widget with input value of equipment"""
self.blockSignals(True)
if len(self.Equipment.kwargsInput) == 1:
self.Entrada.blockSignals(True)
entrada = self.Equipment.kwargsInput[0]
self.Entrada.setCorriente(self.Equipment.kwargs[entrada])
self.Entrada.blockSignals(False)
else:
for i, entrada in enumerate(self.Equipment.kwargsInput):
widget = self.Entrada.widget(i)
widget.blockSignals(True)
widget.setCorriente(self.Equipment.kwargs[entrada])
widget.blockSignals(False)
for variable in self.Equipment.kwargsValue:
self.__getattribute__(variable).setValue(
self.Equipment.kwargs[variable])
for combo in self.Equipment.kwargsList:
self.__getattribute__(combo).setCurrentIndex(
self.Equipment.kwargs[combo])
for check in self.Equipment.kwargsCheck:
self.__getattribute__(check).setChecked(self.Equipment.kwargs[check])
if self.Equipment.indiceCostos is not None:
self.Costos.setFactor(self.Equipment.kwargs["f_install"])
self.Costos.setBase(self.Equipment.kwargs["Base_index"])
self.Costos.setActual(self.Equipment.kwargs["Current_index"])
self.blockSignals(False)
