class widgetReacciones(QtWidgets.QWidget):
"""Widget con la tabla de reacciones y los botones para modificar la lista de reacciones"""
changed = QtCore.pyqtSignal()
reacciones=[]
reaccion=None
activo=None
ajuste=None
def __init__(self, parent=None):
super(widgetReacciones, self).__init__(parent)
self.indices, self.nombres, M=getComponents()
gridLayout = QtWidgets.QGridLayout(self)
self.TablaReacciones=Tabla(5, horizontalHeader=[QtWidgets.QApplication.translate("pychemqt", "Reaction"), "ΔHr, %s" %unidades.MolarEnthalpy(None).text(), QtWidgets.QApplication.translate("pychemqt", "Type"), QtWidgets.QApplication.translate("pychemqt", "Phase"), QtWidgets.QApplication.translate("pychemqt", "Description")], dinamica=False, verticalHeader=True, orientacion=QtCore.Qt.AlignLeft)
self.TablaReacciones.setMinimumWidth(500)
self.TablaReacciones.setSelectionBehavior(QtWidgets.QAbstractItemView.SelectRows)
self.TablaReacciones.setSelectionMode(QtWidgets.QAbstractItemView.SingleSelection)
self.TablaReacciones.horizontalHeader().setStretchLastSection(True)
self.TablaReacciones.setEditTriggers(QtWidgets.QAbstractItemView.NoEditTriggers)
self.TablaReacciones.itemSelectionChanged.connect(self.actualizarBotones)
gridLayout.addWidget(self.TablaReacciones,1,1,6,4)
self.botonAbrir=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/fileOpen.png")), QtWidgets.QApplication.translate("pychemqt", "Open"))
self.botonAbrir.clicked.connect(self.botonAbrirClicked)
gridLayout.addWidget(self.botonAbrir,1,5)
self.botonGuardar=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/fileSave.png")), QtWidgets.QApplication.translate("pychemqt", "Save"))
self.botonGuardar.clicked.connect(self.botonGuardarClicked)
self.botonGuardar.setSizePolicy(QtWidgets.QSizePolicy.Fixed,QtWidgets.QSizePolicy.Fixed)
self.botonGuardar.setEnabled(False)
gridLayout.addWidget(self.botonGuardar,2,5)
self.botonNew=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/fileNew.png")), QtWidgets.QApplication.translate("pychemqt", "New"))
self.botonNew.clicked.connect(self.botonNewClicked)
gridLayout.addWidget(self.botonNew,3,5)
self.botonEdit=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/editor.png")), QtWidgets.QApplication.translate("pychemqt", "Edit"))
self.botonEdit.setEnabled(False)
self.botonEdit.setCheckable(True)
self.botonEdit.clicked.connect(self.botonEditClicked)
gridLayout.addWidget(self.botonEdit,4,5)
self.botonDelete=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/editDelete.png")), QtWidgets.QApplication.translate("pychemqt", "Delete"))
self.botonDelete.setEnabled(False)
self.botonDelete.clicked.connect(self.botonDeleteClicked)
gridLayout.addWidget(self.botonDelete,5,5)
self.botonClear=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/clear.png")), QtWidgets.QApplication.translate("pychemqt", "Clear"))
self.botonClear.clicked.connect(self.botonClearClicked)
gridLayout.addWidget(self.botonClear,6,5)
gridLayout.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Expanding),10,1)
def actualizarBotones(self, bool=True):
self.botonEdit.setEnabled(bool)
self.botonDelete.setEnabled(bool)
def botonAbrirClicked(self):
fname = str(QtWidgets.QFileDialog.getOpenFileName(self, QtWidgets.QApplication.translate("pychemqt", "Open reaction file"), "./", QtWidgets.QApplication.translate("pychemqt", "reaction file")+" (*.rec);;"+QtWidgets.QApplication.translate("pychemqt", "All files")+" (*.*)")[0])
if fname:
with open(fname, "r") as archivo:
reacciones=pickle.load(archivo)
print(reacciones)
self.reacciones=reacciones
self.botonGuardar.setEnabled(True)
for fila, reaccion in enumerate(reacciones):
self.TablaReacciones.addRow()
self.TablaReacciones.setValue(fila, 0, reaccion.text)
self.TablaReacciones.setValue(fila, 1, "%0.4e" %reaccion.Hr.config(), QtCore.Qt.AlignRight)
self.TablaReacciones.setValue(fila, 2, str(reaccion.tipo+1)+" - "+reaction.Reaction.TEXT_TYPE[reaccion.tipo])
self.TablaReacciones.setValue(fila, 3, reaction.Reaction.TEXT_PHASE[reaccion.fase])
self.TablaReacciones.item(fila, 4).setFlags(QtCore.Qt.ItemIsEditable|QtCore.Qt.ItemIsEnabled|QtCore.Qt.ItemIsSelectable)
for i in range(4):
self.TablaReacciones.resizeColumnToContents(i)
self.changed.emit()
def botonGuardarClicked(self):
fname = str(QtWidgets.QFileDialog.getSaveFileName(self, QtWidgets.QApplication.translate("pychemqt", "Save reaction to file"), "./", QtWidgets.QApplication.translate("pychemqt", "reaction file")+" (*.rec)")[0])
if fname:
if fname.split(".")[-1]!="rec":
fname+=".rec"
pickle.dump(self.reacciones, open(fname, "w"))
def botonNewClicked(self):
dialog=UI_reacciones(parent=self)
if dialog.exec_():
pass
def botonEditClicked(self, bool):
if bool:
indice=self.TablaReacciones.currentRow()
reaccion=self.reacciones[indice]
dialogo=UI_reacciones(reaccion, self)
dialogo.exec_()
# self.rellenar(self.reaccion)
# self.activo=indice
else:
self.botonAddClicked(self.activo, False)
self.reacciones[self.activo]=self.reaccion
self.TablaReacciones.setCurrentCell(self.activo, 0)
self.activo=-1
self.changed.emit()
self.botonNew.setEnabled(not bool)
self.botonDelete.setEnabled(not bool)
self.botonClear.setEnabled(not bool)
self.botonAdd.setEnabled(not bool)
self.botonAbrir.setEnabled(not bool)
self.botonGuardar.setEnabled(not bool)
def botonDeleteClicked(self):
indice=self.TablaReacciones.currentRow()
self.TablaReacciones.removeRow(indice)
del self.reacciones[indice]
self.TablaReacciones.clearSelection()
self.actualizarBotones(False)
self.changed.emit()
def botonClearClicked(self):
if self.reacciones:
self.reacciones=[]
self.TablaReacciones.setRowCount(0)
self.botonGuardar.setEnabled(False)
def botonAddClicked(self, fila, add=True):
if add:
fila=self.TablaReacciones.rowCount()
self.TablaReacciones.addRow()
self.TablaReacciones.setValue(fila, 0, self.Formula.text())
self.TablaReacciones.setValue(fila, 1, "%0.4e" %self.Hr.value.config(), QtCore.Qt.AlignRight)
self.TablaReacciones.setValue(fila, 2, str(self.tipo.currentIndex()+1)+" - "+self.tipo.currentText())
self.TablaReacciones.setValue(fila, 3, self.Fase.currentText())
self.TablaReacciones.item(fila, 4).setFlags(QtCore.Qt.ItemIsEditable|QtCore.Qt.ItemIsEnabled|QtCore.Qt.ItemIsSelectable)
for i in range(4):
self.TablaReacciones.resizeColumnToContents(i)
self.reacciones.insert(fila, self.reaccion)
self.botonGuardar.setEnabled(True)
self.changed.emit()
class 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()
class UI_reacciones(QtWidgets.QDialog):
reaction=reaction.Reaction()
def __init__(self, reaccion=None, parent=None):
super(UI_reacciones, self).__init__(parent)
self.evaluate=Evaluate()
self.evaluate.finished.connect(self.rellenar)
self.indices, self.nombres, M=getComponents()
gridLayout = QtWidgets.QGridLayout(self)
lyt=QtWidgets.QHBoxLayout()
lyt.addWidget(QtWidgets.QLabel(QtWidgets.QApplication.translate("pychemqt", "Key component")))
self.key=QtWidgets.QComboBox()
for i, nombre in enumerate(self.nombres):
self.key.addItem("%i - %s" %(i+1, nombre))
self.key.currentIndexChanged.connect(partial(self.changeParams, "key"))
lyt.addWidget(self.key)
lyt.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Fixed))
gridLayout.addLayout(lyt,1,1,1,5)
lyt=QtWidgets.QHBoxLayout()
lyt.addWidget(QtWidgets.QLabel(QtWidgets.QApplication.translate("pychemqt", "Phase")))
self.fase=QtWidgets.QComboBox()
for txt in reaction.Reaction.TEXT_PHASE:
self.fase.addItem(txt)
self.fase.currentIndexChanged.connect(partial(self.changeParams, "fase"))
lyt.addWidget(self.fase)
self.Formula=QtWidgets.QLabel()
self.Formula.setAlignment(QtCore.Qt.AlignCenter)
self.Formula.setSizePolicy(QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Fixed)
lyt.addWidget(self.Formula)
gridLayout.addLayout(lyt,2,1,1,5)
lyt=QtWidgets.QVBoxLayout()
title=self.nombres[:]
title.append("")
self.Estequiometria=Tabla(1, verticalHeaderLabels=title, horizontalHeader=[QtWidgets.QApplication.translate("pychemqt", "Coefficients")], filas=len(self.indices))
self.Estequiometria.setFixedHeight(22*len(self.indices)+22+4+22)
lyt.addWidget(self.Estequiometria)
self.Estequiometria.addRow()
brush=QtGui.QBrush(QtGui.QColor("#eaeaea"))
self.Estequiometria.item(len(self.indices), 0).setBackground(brush)
self.Estequiometria.item(len(self.indices), 0).setFlags(QtCore.Qt.NoItemFlags)
self.Estequiometria.cellChanged.connect(self.reaccionCambiada)
lyt.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Fixed,QtWidgets.QSizePolicy.Expanding))
gridLayout.addLayout(lyt,3,1,1,2)
lyt=QtWidgets.QGridLayout()
lyt.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Fixed,QtWidgets.QSizePolicy.Fixed),1,1)
self.formula=QtWidgets.QCheckBox(QtWidgets.QApplication.translate("pychemqt", "Use name in formula"))
self.formula.toggled.connect(partial(self.changeParams, "formula"))
lyt.addWidget(self.formula,1,2,1,2)
self.customHr=QtWidgets.QCheckBox("ΔHr "+QtWidgets.QApplication.translate("pychemqt", "user specified"))
self.customHr.toggled.connect(self.changeHr)
lyt.addWidget(self.customHr,2,2,1,2)
lyt.addWidget(QtWidgets.QLabel("ΔHr<sup>o</sup>"),3,2)
self.Hr=Entrada_con_unidades(unidades.MolarEnthalpy, readOnly=True)
self.Hr.valueChanged.connect(partial(self.changeParams, "Hr"))
lyt.addWidget(self.Hr,3,3)
lyt.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Fixed,QtWidgets.QSizePolicy.Expanding))
gridLayout.addLayout(lyt,3,3,1,2)
gridLayout.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Fixed,QtWidgets.QSizePolicy.Fixed),4,2)
lyt=QtWidgets.QHBoxLayout()
lyt.addWidget(QtWidgets.QLabel(QtWidgets.QApplication.translate("pychemqt", "Type")))
self.tipo=QtWidgets.QComboBox()
for txt in reaction.Reaction.TEXT_TYPE:
self.tipo.addItem(txt)
self.tipo.currentIndexChanged.connect(partial(self.changeParams, "tipo"))
lyt.addWidget(self.tipo)
lyt.addItem(QtWidgets.QSpacerItem(20,10,QtWidgets.QSizePolicy.Fixed,QtWidgets.QSizePolicy.Fixed))
lyt.addWidget(QtWidgets.QLabel(QtWidgets.QApplication.translate("pychemqt", "Concentration")))
self.base=QtWidgets.QComboBox()
for txt in reaction.Reaction.TEXT_BASE:
self.base.addItem(txt)
self.base.currentIndexChanged.connect(partial(self.changeParams, "base"))
lyt.addWidget(self.base)
lyt.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Fixed))
gridLayout.addLayout(lyt,5,1,1,5)
self.stacked = QtWidgets.QStackedWidget()
self.tipo.currentIndexChanged.connect(self.stacked.setCurrentIndex)
gridLayout.addWidget(self.stacked,6,1,1,5)
gridLayout.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Expanding),7,1,1,5)
widget=QtWidgets.QWidget()
self.stacked.addWidget(widget)
lyt=QtWidgets.QGridLayout(widget)
lyt.addWidget(QtWidgets.QLabel("<h3>"+QtWidgets.QApplication.translate("pychemqt", "Estequiometric reaction")+"</h3>"),1,1,1,4)
self.Conversion=Tabla(1, verticalHeaderModel="C", filas=3)
self.Conversion.setConnected()
self.Conversion.setFixedWidth(100)
lyt.addWidget(self.Conversion,2,1,3,1)
label=QtWidgets.QLabel()
label.setPixmap(QtGui.QPixmap(os.environ["pychemqt"]+"/images/equation/reaction_conversion.png"))
lyt.addWidget(label,2,2,1,3)
lyt.addWidget(QtWidgets.QLabel(QtWidgets.QApplication.translate("pychemqt", "Temperature unit")),3,2)
self.unidadesTemperatura=QtWidgets.QComboBox()
for i in unidades.Temperature.__text__:
self.unidadesTemperatura.addItem(i)
lyt.addWidget(self.unidadesTemperatura,3,3)
lyt.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Expanding),4,4)
lyt.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Expanding),5,1,1,5)
widget=QtWidgets.QWidget()
self.stacked.addWidget(widget)
lyt=QtWidgets.QGridLayout(widget)
self.check_KFijo=QtWidgets.QRadioButton(QtWidgets.QApplication.translate("pychemqt", "Fixed"))
self.check_KFijo.toggled.connect(self.KeqChanged)
lyt.addWidget(self.check_KFijo,1,1,1,2)
lyt.addWidget(QtWidgets.QLabel("K<sub>eq</sub>"),1,3)
self.Keq=Entrada_con_unidades(float)
lyt.addWidget(self.Keq,1,4)
label=QtWidgets.QLabel()
label.setPixmap(QtGui.QPixmap(os.environ["pychemqt"]+"/images/equation/reaction_equilibrium.png"))
lyt.addWidget(label,1,5,1,4)
self.check_KEq=QtWidgets.QRadioButton(QtWidgets.QApplication.translate("pychemqt", "Equation"))
self.check_KEq.toggled.connect(self.KeqChanged)
lyt.addWidget(self.check_KEq,2,1,1,2)
self.check_KTabla=QtWidgets.QRadioButton(QtWidgets.QApplication.translate("pychemqt", "Table"))
self.check_KTabla.toggled.connect(self.KeqChanged)
lyt.addWidget(self.check_KTabla,2,5,1,2)
self.KEq_Dat=Tabla(1, verticalHeaderLabels=["A", "B", "C", "D", "E", "F", "G", "H"], filas=8)
self.KEq_Dat.setFixedHeight(22*8+4)
self.KEq_Dat.setFixedWidth(120)
lyt.addWidget(self.KEq_Dat,3,3,1,2)
self.KEq_Tab=Tabla(4, horizontalHeader=["T, K", "Keq", "Kcalc", "%Error"], verticalHeader=False, columnReadOnly=[False, False, True, True])
self.KEq_Tab.setSizePolicy(QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Expanding)
self.KEq_Tab.setFixedWidth(400)
self.KEq_Tab.setConnected()
self.KEq_Tab.rowFinished.connect(self.Regresion)
self.KEq_Tab.setAlternatingRowColors(False)
lyt.addWidget(self.KEq_Tab,3,5,1,4)
lyt.addWidget(QtWidgets.QLabel("r²"),4,5)
self.r2=Entrada_con_unidades(float, readOnly=True)
lyt.addWidget(self.r2,4,6)
self.botonTablaPlot=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/plot.png")), QtWidgets.QApplication.translate("pychemqt", "Plot"))
self.botonTablaPlot.clicked.connect(self.Plot)
lyt.addWidget(self.botonTablaPlot,4,7)
self.botonTablaClear=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/clear.png")), QtWidgets.QApplication.translate("pychemqt", "Clear"))
self.botonTablaClear.clicked.connect(self.KEq_Tab.clear)
lyt.addWidget(self.botonTablaClear,4,8)
label=QtWidgets.QLabel()
label.setPixmap(QtGui.QPixmap(os.environ["pychemqt"]+"/images/equation/reaction_equilibrium2.png"))
label.setAlignment(QtCore.Qt.AlignCenter)
lyt.addWidget(label,5,1,1,8)
self.checkGibbs=QtWidgets.QRadioButton(QtWidgets.QApplication.translate("pychemqt", "From Gibbs free energy minimization"))
lyt.addWidget(self.checkGibbs,6,1,1,4)
self.check_KFijo.setChecked(True)
widget=QtWidgets.QWidget()
self.stacked.addWidget(widget)
lyt=QtWidgets.QGridLayout(widget)
widget=QtWidgets.QWidget()
self.stacked.addWidget(widget)
lyt=QtWidgets.QGridLayout(widget)
self.status=Status()
gridLayout.addWidget(self.status, 10,1)
self.buttonBox = QtWidgets.QDialogButtonBox(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
self.buttonBox.accepted.connect(self.accept)
self.buttonBox.rejected.connect(self.reject)
gridLayout.addWidget(self.buttonBox,10,2,1,4)
if reaccion:
self.setReaction(reaccion)
def changeParams(self, parametro, valor):
self.calculo(**{parametro: valor})
def calculo(self, **kwargs):
self.status.setState(4)
self.evaluate.start(self.reaction, kwargs)
def changeHr(self, bool):
self.Hr.setReadOnly(not bool)
self.changeParams("customHr", bool)
def reaccionCambiada(self):
kwargs={"componentes": self.indices,
"coeficientes": self.Estequiometria.getColumn(0)[:-1]}
self.calculo(**kwargs)
def setReaction(self, reaction):
self.reaction=reaction
self.rellenar()
# if self.Estequiometria.getValue(0, self.Base.currentIndex()):
# reaccion=reaction.Reaction(self.indices, self.Estequiometria.getColumn(0), base=self.Base.currentIndex(), estequiometria=[0, 0, 0.5], formulas=self.checkFormula.isChecked(), calor=self.checkCalorEspecificado.isChecked(), Hr=self.Hr.value, tipo=self.tipo.currentIndex(), conversion=self.Conversion.getColumn(0)[-1::-1])
# self.Balance.setValue(reaccion.error)
# if reaccion.state:
# self.Formula.setText(reaccion._txt(self.checkFormula.isChecked()))
# self.Hr.setValue(reaccion.Hr)
# else:
# self.Formula.clear()
# self.Hr.clear()
# self.botonAdd.setEnabled(reaccion.state and not self.botonEdit.isChecked())
# self.reaccion=reaccion
def rellenar(self):
self.blockSignals(True)
for variable in self.reaction.kwargsValue:
self.__getattribute__(variable).setValue(self.reaction.kwargs[variable])
for combo in self.reaction.kwargsList:
self.__getattribute__(combo).setCurrentIndex(self.reaction.kwargs[combo])
for check in self.reaction.kwargsCheck:
self.__getattribute__(check).setChecked(self.reaction.kwargs[check])
self.Estequiometria.setColumn(0, self.reaction.kwargs["coeficientes"])
# self.Conversion.setColumn(0, self.reaction.estequiometria[-1::-1])
self.blockSignals(False)
self.status.setState(self.reaction.status, self.reaction.msg)
self.Estequiometria.item(len(self.indices), 0).setText(str(self.reaction.error))
if self.reaction.status:
self.Formula.setText(self.reaction._txt())
self.Hr.setValue(self.reaction.Hr)
def KeqChanged(self):
self.Keq.setReadOnly(not self.check_KFijo.isChecked())
self.KEq_Dat.setEnabled(self.check_KEq.isChecked())
self.KEq_Tab.setEnabled(self.check_KTabla.isChecked())
self.botonTablaClear.setEnabled(self.check_KTabla.isChecked())
self.botonTablaPlot.setEnabled(self.check_KTabla.isChecked())
def Regresion(self):
t=array(self.KEq_Tab.getColumn(0)[:-1])
k=array(self.KEq_Tab.getColumn(1)[:-1])
if len(t)>=4:
if 4<=len(t)<8:
inicio=r_[0, 0, 0, 0]
f=lambda par, T: exp(par[0]+par[1]/T+par[2]*log(T)+par[3]*T)
resto=lambda par, T, k: k-f(par, T)
else:
inicio=r_[0, 0, 0, 0, 0, 0, 0, 0]
f=lambda par, T: exp(par[0]+par[1]/T+par[2]*log(T)+par[3]*T+par[4]*T**2+par[5]*T**3+par[6]*T**4+par[7]*T**5)
resto=lambda par, T, k: k-f(par, T)
ajuste=leastsq(resto,inicio,args=(t, k))
kcalc=f(ajuste[0], t)
error=(k-kcalc)/k*100
self.KEq_Dat.setColumn(0, ajuste[0])
self.KEq_Tab.setColumn(2, kcalc)
self.KEq_Tab.setColumn(3, error)
if ajuste[1] in [1, 2, 3, 4]:
self.ajuste=ajuste[0]
def Plot(self):
if self.ajuste!=None:
t=array(self.KEq_Tab.getColumn(0)[:-1])
k=array(self.KEq_Tab.getColumn(1)[:-1])
if 4<=len(t)<8:
f=lambda par, T: exp(par[0]+par[1]/T+par[2]*log(T)+par[3]*T)
else:
f=lambda par, T: exp(par[0]+par[1]/T+par[2]*log(T)+par[3]*T+par[4]*T**2+par[5]*T**3+par[6]*T**4+par[7]*T**5)
grafico=plot.Plot()
grafico.data(t, k, 'ro', t, f(self.ajuste, t))
grafico.exec_()
class UI_reacciones(QtWidgets.QDialog):
reaction = reaction.Reaction()
def __init__(self, reaccion=None, parent=None):
super(UI_reacciones, self).__init__(parent)
self.evaluate = Evaluate()
self.evaluate.finished.connect(self.rellenar)
self.indices, self.nombres, M = getComponents()
gridLayout = QtWidgets.QGridLayout(self)
lyt = QtWidgets.QHBoxLayout()
lyt.addWidget(
QtWidgets.QLabel(
QtWidgets.QApplication.translate("pychemqt", "Key component")))
self.key = QtWidgets.QComboBox()
for i, nombre in enumerate(self.nombres):
self.key.addItem("%i - %s" % (i + 1, nombre))
self.key.currentIndexChanged.connect(partial(self.changeParams, "key"))
lyt.addWidget(self.key)
lyt.addItem(
QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Expanding,
QtWidgets.QSizePolicy.Fixed))
gridLayout.addLayout(lyt, 1, 1, 1, 5)
lyt = QtWidgets.QHBoxLayout()
lyt.addWidget(
QtWidgets.QLabel(
QtWidgets.QApplication.translate("pychemqt", "Phase")))
self.fase = QtWidgets.QComboBox()
for txt in reaction.Reaction.TEXT_PHASE:
self.fase.addItem(txt)
self.fase.currentIndexChanged.connect(
partial(self.changeParams, "fase"))
lyt.addWidget(self.fase)
self.Formula = QtWidgets.QLabel()
self.Formula.setAlignment(QtCore.Qt.AlignCenter)
self.Formula.setSizePolicy(QtWidgets.QSizePolicy.Expanding,
QtWidgets.QSizePolicy.Fixed)
lyt.addWidget(self.Formula)
gridLayout.addLayout(lyt, 2, 1, 1, 5)
lyt = QtWidgets.QVBoxLayout()
title = self.nombres[:]
title.append("")
self.Estequiometria = Tabla(1,
verticalHeaderLabels=title,
horizontalHeader=[
QtWidgets.QApplication.translate(
"pychemqt", "Coefficients")
],
filas=len(self.indices))
self.Estequiometria.setFixedHeight(22 * len(self.indices) + 22 + 4 +
22)
lyt.addWidget(self.Estequiometria)
self.Estequiometria.addRow()
brush = QtGui.QBrush(QtGui.QColor("#eaeaea"))
self.Estequiometria.item(len(self.indices), 0).setBackground(brush)
self.Estequiometria.item(len(self.indices),
0).setFlags(QtCore.Qt.NoItemFlags)
self.Estequiometria.cellChanged.connect(self.reaccionCambiada)
lyt.addItem(
QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Fixed,
QtWidgets.QSizePolicy.Expanding))
gridLayout.addLayout(lyt, 3, 1, 1, 2)
lyt = QtWidgets.QGridLayout()
lyt.addItem(
QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Fixed,
QtWidgets.QSizePolicy.Fixed), 1, 1)
self.formula = QtWidgets.QCheckBox(
QtWidgets.QApplication.translate("pychemqt",
"Use name in formula"))
self.formula.toggled.connect(partial(self.changeParams, "formula"))
lyt.addWidget(self.formula, 1, 2, 1, 2)
self.customHr = QtWidgets.QCheckBox(
"ΔHr " +
QtWidgets.QApplication.translate("pychemqt", "user specified"))
self.customHr.toggled.connect(self.changeHr)
lyt.addWidget(self.customHr, 2, 2, 1, 2)
lyt.addWidget(QtWidgets.QLabel("ΔHr<sup>o</sup>"), 3, 2)
self.Hr = Entrada_con_unidades(unidades.MolarEnthalpy, readOnly=True)
self.Hr.valueChanged.connect(partial(self.changeParams, "Hr"))
lyt.addWidget(self.Hr, 3, 3)
lyt.addItem(
QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Fixed,
QtWidgets.QSizePolicy.Expanding))
gridLayout.addLayout(lyt, 3, 3, 1, 2)
gridLayout.addItem(
QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Fixed,
QtWidgets.QSizePolicy.Fixed), 4, 2)
lyt = QtWidgets.QHBoxLayout()
lyt.addWidget(
QtWidgets.QLabel(
QtWidgets.QApplication.translate("pychemqt", "Type")))
self.tipo = QtWidgets.QComboBox()
for txt in reaction.Reaction.TEXT_TYPE:
self.tipo.addItem(txt)
self.tipo.currentIndexChanged.connect(
partial(self.changeParams, "tipo"))
lyt.addWidget(self.tipo)
lyt.addItem(
QtWidgets.QSpacerItem(20, 10, QtWidgets.QSizePolicy.Fixed,
QtWidgets.QSizePolicy.Fixed))
lyt.addWidget(
QtWidgets.QLabel(
QtWidgets.QApplication.translate("pychemqt", "Concentration")))
self.base = QtWidgets.QComboBox()
for txt in reaction.Reaction.TEXT_BASE:
self.base.addItem(txt)
self.base.currentIndexChanged.connect(
partial(self.changeParams, "base"))
lyt.addWidget(self.base)
lyt.addItem(
QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Expanding,
QtWidgets.QSizePolicy.Fixed))
gridLayout.addLayout(lyt, 5, 1, 1, 5)
self.stacked = QtWidgets.QStackedWidget()
self.tipo.currentIndexChanged.connect(self.stacked.setCurrentIndex)
gridLayout.addWidget(self.stacked, 6, 1, 1, 5)
gridLayout.addItem(
QtWidgets.QSpacerItem(10, 10, QtWidgets.QSizePolicy.Expanding,
QtWidgets.QSizePolicy.Expanding), 7, 1, 1, 5)
widget = QtWidgets.QWidget()
self.stacked.addWidget(widget)
lyt = QtWidgets.QGridLayout(widget)
lyt.addWidget(
QtWidgets.QLabel("<h3>" + QtWidgets.QApplication.translate(
"pychemqt", "Estequiometric reaction") + "</h3>"), 1, 1, 1, 4)
self.Conversion = Tabla(1, verticalHeaderModel="C", filas=3)
self.Conversion.setConnected()
self.Conversion.setFixedWidth(100)
lyt.addWidget(self.Conversion, 2, 1, 3, 1)
mathTex = r"$Conversion = C_o + C_1T + C_2T^2 + \cdots + C_nT^n$"
label = QLabelMath(mathTex)
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)
mathTex = r"$aA + bB \rightleftharpoons cC + dD \therefore "
mathTex += r"K_{eq} = \frac{[C]^c [D]^d}{[A]^a [B]^b}$"
label = QLabelMath(mathTex)
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["CheProcess"] +
"/images/button/plot.png")),
QtWidgets.QApplication.translate("CheProcess", "Plot"))
self.botonTablaPlot.clicked.connect(self.Plot)
lyt.addWidget(self.botonTablaPlot, 4, 7)
self.botonTablaClear = QtWidgets.QPushButton(
QtGui.QIcon(
QtGui.QPixmap(os.environ["CheProcess"] +
"/images/button/clear.png")),
QtWidgets.QApplication.translate("CheProcess", "Clear"))
self.botonTablaClear.clicked.connect(self.KEq_Tab.clear)
lyt.addWidget(self.botonTablaClear, 4, 8)
mathTex = r"$\lnK_eq = A+B/T+C\lnT+DT+ET^2+FT^3+GT^4+HT^5$"
label = QLabelMath(mathTex)
lyt.addWidget(label, 5, 1, 1, 8)
self.checkGibbs = QtWidgets.QRadioButton(
QtWidgets.QApplication.translate(
"pychemqt", "From Gibbs free energy minimization"))
lyt.addWidget(self.checkGibbs, 6, 1, 1, 4)
self.check_KFijo.setChecked(True)
widget = QtWidgets.QWidget()
self.stacked.addWidget(widget)
lyt = QtWidgets.QGridLayout(widget)
widget = QtWidgets.QWidget()
self.stacked.addWidget(widget)
lyt = QtWidgets.QGridLayout(widget)
self.status = Status()
gridLayout.addWidget(self.status, 10, 1)
self.buttonBox = QtWidgets.QDialogButtonBox(
QtWidgets.QDialogButtonBox.Cancel | QtWidgets.QDialogButtonBox.Ok)
self.buttonBox.accepted.connect(self.accept)
self.buttonBox.rejected.connect(self.reject)
gridLayout.addWidget(self.buttonBox, 10, 2, 1, 4)
if reaccion:
self.setReaction(reaccion)
def changeParams(self, parametro, valor):
self.calculo(**{parametro: valor})
def calculo(self, **kwargs):
self.status.setState(4)
self.evaluate.start(self.reaction, kwargs)
def changeHr(self, bool):
self.Hr.setReadOnly(not bool)
self.changeParams("customHr", bool)
def reaccionCambiada(self):
kwargs = {
"componentes": self.indices,
"coeficientes": self.Estequiometria.getColumn(0)[:-1]
}
self.calculo(**kwargs)
def setReaction(self, reaction):
self.reaction = reaction
self.rellenar()
# if self.Estequiometria.getValue(0, self.Base.currentIndex()):
# reaccion=reaction.Reaction(self.indices, self.Estequiometria.getColumn(0), base=self.Base.currentIndex(), estequiometria=[0, 0, 0.5], formulas=self.checkFormula.isChecked(), calor=self.checkCalorEspecificado.isChecked(), Hr=self.Hr.value, tipo=self.tipo.currentIndex(), conversion=self.Conversion.getColumn(0)[-1::-1])
# self.Balance.setValue(reaccion.error)
# if reaccion.state:
# self.Formula.setText(reaccion._txt(self.checkFormula.isChecked()))
# self.Hr.setValue(reaccion.Hr)
# else:
# self.Formula.clear()
# self.Hr.clear()
# self.botonAdd.setEnabled(reaccion.state and not self.botonEdit.isChecked())
# self.reaccion=reaccion
def rellenar(self):
self.blockSignals(True)
for variable in self.reaction.kwargsValue:
self.__getattribute__(variable).setValue(
self.reaction.kwargs[variable])
for combo in self.reaction.kwargsList:
self.__getattribute__(combo).setCurrentIndex(
self.reaction.kwargs[combo])
for check in self.reaction.kwargsCheck:
self.__getattribute__(check).setChecked(
self.reaction.kwargs[check])
self.Estequiometria.setColumn(0, self.reaction.kwargs["coeficientes"])
# self.Conversion.setColumn(0, self.reaction.estequiometria[-1::-1])
self.blockSignals(False)
self.status.setState(self.reaction.status, self.reaction.msg)
self.Estequiometria.item(len(self.indices),
0).setText(str(self.reaction.error))
if self.reaction.status:
self.Formula.setText(self.reaction._txt())
self.Hr.setValue(self.reaction.Hr)
def KeqChanged(self):
self.Keq.setReadOnly(not self.check_KFijo.isChecked())
self.KEq_Dat.setEnabled(self.check_KEq.isChecked())
self.KEq_Tab.setEnabled(self.check_KTabla.isChecked())
self.botonTablaClear.setEnabled(self.check_KTabla.isChecked())
self.botonTablaPlot.setEnabled(self.check_KTabla.isChecked())
def Regresion(self):
t = array(self.KEq_Tab.getColumn(0)[:-1])
k = array(self.KEq_Tab.getColumn(1)[:-1])
if len(t) >= 4:
if 4 <= len(t) < 8:
inicio = r_[0, 0, 0, 0]
f = lambda par, T: exp(par[0] + par[1] / T + par[2] * log(T) +
par[3] * T)
resto = lambda par, T, k: k - f(par, T)
else:
inicio = r_[0, 0, 0, 0, 0, 0, 0, 0]
f = lambda par, T: exp(par[0] + par[1] / T + par[2] * log(
T) + par[3] * T + par[4] * T**2 + par[5] * T**3 + par[6] *
T**4 + par[7] * T**5)
resto = lambda par, T, k: k - f(par, T)
ajuste = leastsq(resto, inicio, args=(t, k))
kcalc = f(ajuste[0], t)
error = (k - kcalc) / k * 100
self.KEq_Dat.setColumn(0, ajuste[0])
self.KEq_Tab.setColumn(2, kcalc)
self.KEq_Tab.setColumn(3, error)
if ajuste[1] in [1, 2, 3, 4]:
self.ajuste = ajuste[0]
def Plot(self):
if self.ajuste != None:
t = array(self.KEq_Tab.getColumn(0)[:-1])
k = array(self.KEq_Tab.getColumn(1)[:-1])
if 4 <= len(t) < 8:
f = lambda par, T: exp(par[0] + par[1] / T + par[2] * log(T) +
par[3] * T)
else:
f = lambda par, T: exp(par[0] + par[1] / T + par[2] * log(
T) + par[3] * T + par[4] * T**2 + par[5] * T**3 + par[6] *
T**4 + par[7] * T**5)
grafico = plot.Plot()
grafico.data(t, k, 'ro', t, f(self.ajuste, t))
grafico.exec_()
class UI_equipment(UI_equip):
"""Spreadsheet interaction equipment edition dialog"""
Equipment = Spreadsheet()
def __init__(self, equipment=None, project=None, parent=None):
"""
equipment: Initial equipment instance to model
"""
super().__init__(Spreadsheet, entrada=True, salida=True,
calculo=False, parent=parent)
self.project = project
# Calculate tab
layout = QtWidgets.QGridLayout(self.Entrada)
label = QtWidgets.QApplication.translate(
"pychemqt", "Spreadsheet path")+":"
msg = QtWidgets.QApplication.translate(
"pychemqt", "Select Spreadsheet")
patrones = []
if os.environ["ezodf"]:
patrones.append(QtWidgets.QApplication.translate(
"pychemqt", "Libreoffice spreadsheet files")+" (*.ods)")
if os.environ["xlwt"]:
patrones.append(QtWidgets.QApplication.translate(
"pychemqt", "Microsoft Excel 97/2000/XP/2003 XML")+" (*.xls)")
if os.environ["openpyxl"]:
patrones.append(QtWidgets.QApplication.translate(
"pychemqt", "Microsoft Excel 2007/2010 XML")+" (*.xlsx)")
patron = ";;".join(patrones)
self.filename = PathConfig(label, msg=msg, patron=patron)
self.filename.valueChanged.connect(self.changeSpreadsheet)
layout.addWidget(self.filename, 1, 1)
header = [QtWidgets.QApplication.translate("pychemqt", "Entity"),
QtWidgets.QApplication.translate("pychemqt", "Variable"),
QtWidgets.QApplication.translate("pychemqt", "Unit value"),
QtWidgets.QApplication.translate("pychemqt", "Sheet"),
QtWidgets.QApplication.translate("pychemqt", "Cell")]
self.datamap = Tabla(
5, filas=1, dinamica=True, horizontalHeader=header,
verticalHeader=False, orientacion=QtCore.Qt.AlignLeft,
delegate=None, delegateforRow=TableDelegate, parent=self)
self.datamap.setEnabled(False)
self.datamap.cellChanged.connect(self.cellChanged)
self.datamap.rowFinished.connect(self.addRow)
layout.addWidget(self.datamap, 2, 1)
layout.addItem(QtWidgets.QSpacerItem(
10, 10, QtWidgets.QSizePolicy.Expanding,
QtWidgets.QSizePolicy.Expanding), 10, 1)
entitys = []
for stream in list(self.project.streams.keys()):
entitys.append("s%i" % stream)
for equip in list(self.project.items.keys()):
if equip[0] == "e":
entitys.append(equip)
self.datamap.itemDelegateForRow(0).setItemsByIndex(0, entitys)
self.entitys = entitys
if equipment:
self.setEquipment(equipment)
def changeSpreadsheet(self, path):
self.datamap.setEnabled(bool(path))
self.changeParams("filename", str(path))
self.datamap.blockSignals(True)
self.datamap.clear()
self.datamap.blockSignals(False)
spreadsheet = ezodf.opendoc(path)
sheets = [name for name in spreadsheet.sheets.names()]
self.datamap.itemDelegateForRow(0).setItemsByIndex(3, sheets)
def rellenarInput(self):
self.blockSignals(True)
self.datamap.itemDelegateForRow(
self.datamap.rowCount()-1).setItemsByIndex(0, self.entitys)
if self.Equipment.status:
self.datamap.setEnabled(True)
self.filename.setText(self.Equipment.kwargs["filename"])
self.datamap.itemDelegateForRow(0).setItemsByIndex(
3, self.Equipment.sheets)
self.datamap.blockSignals(True)
self.datamap.clear()
if self.Equipment.kwargs["datamap"]:
for i, data in enumerate(self.Equipment.kwargs["datamap"]):
self.datamap.addRow()
self.datamap.itemDelegateForRow(i).setItemsByIndex(
0, self.entitys)
self.datamap.itemDelegateForRow(i).setItemsByIndex(
3, self.Equipment.sheets)
self.datamap.setItem(
i, 0, QtWidgets.QTableWidgetItem(data["entity"]))
self.datamap.setItem(
i, 1, QtWidgets.QTableWidgetItem(data["property"]))
self.datamap.setItem(
i, 2, QtWidgets.QTableWidgetItem(data["unit"]))
self.datamap.setItem(
i, 3, QtWidgets.QTableWidgetItem(data["sheet"]))
self.datamap.setItem(
i, 4, QtWidgets.QTableWidgetItem(data["cell"]))
self.datamap.itemDelegateForRow(
self.datamap.rowCount()-1).setItemsByIndex(0, self.entitys)
self.datamap.itemDelegateForRow(
self.datamap.rowCount()-1).setItemsByIndex(
3, self.Equipment.sheets)
self.datamap.blockSignals(False)
self.blockSignals(False)
def rellenar(self):
self.rellenarInput()
self.status.setState(self.Equipment.status, self.Equipment.msg)
def cellChanged(self, i, j):
obj = self.project.getObject(str(self.datamap.item(i, 0).text()))
properties = [prop[0] for prop in obj.propertiesNames()]
if j == 0: # Entity cambiado, cambiar variables disponibles
self.datamap.itemDelegateForRow(i).setItemsByIndex(1, properties)
editor = QtWidgets.QComboBox()
editor.addItems(self.datamap.itemDelegateForRow(i).items[1])
self.datamap.setColumnWidth(1, editor.sizeHint().width())
elif j == 1: # Variable cambiada, cambiar unidades disponibles
value = self.datamap.item(i, 1).text()
ind = properties.index(value)
if obj.propertiesUnit()[ind] == str:
self.datamap.itemDelegateForRow(i).setItemsByIndex(2, [" "])
self.datamap.item(i, 2).setText(" ")
else:
self.datamap.itemDelegateForRow(i).setItemsByIndex(
2, obj.propertiesNames()[ind][2].__text__)
elif j == 3:
self.datamap.item(i, 4).setText("")
def addRow(self, fila):
datamap = self.Equipment.kwargs["datamap"][:]
data = {}
data["entity"] = str(fila[0])
data["property"] = str(fila[1])
data["unit"] = str(fila[2])
data["sheet"] = str(fila[3])
data["cell"] = str(fila[4])
datamap.append(data)
self.changeParams("datamap", datamap)
class UI_equipment(UI_equip):
"""Spreadsheet interaction equipment edition dialog"""
Equipment = Spreadsheet()
def __init__(self, equipment=None, project=None, parent=None):
"""
equipment: Initial equipment instance to model
"""
super(UI_equipment, self).__init__(Spreadsheet,
entrada=True,
salida=True,
calculo=False,
parent=parent)
self.project = project
# Calculate tab
layout = QtGui.QGridLayout(self.entrada)
label = QtGui.QApplication.translate("pychemqt",
"Spreadsheet path") + ":"
msg = QtGui.QApplication.translate("pychemqt", "Select Spreadsheet")
patrones = QtCore.QStringList()
if os.environ["ezodf"]:
patrones.append(
QtGui.QApplication.translate(
"pychemqt", "Libreoffice spreadsheet files") + " (*.ods)")
# if os.environ["xlwt"]:
# patrones.append(QtGui.QApplication.translate(
# "pychemqt", "Microsoft Excel 97/2000/XP/2003 XMLL")+ " (*.xls)")
if os.environ["openpyxl"]:
patrones.append(
QtGui.QApplication.translate(
"pychemqt", "Microsoft Excel 2007/2010 XML") + " (*.xlsx)")
patron = patrones.join(";;")
self.filename = PathConfig(label, msg=msg, patron=patron)
self.filename.valueChanged.connect(self.changeSpreadsheet)
layout.addWidget(self.filename, 1, 1)
header = [
QtGui.QApplication.translate("pychemqt", "Entity"),
QtGui.QApplication.translate("pychemqt", "Variable"),
QtGui.QApplication.translate("pychemqt", "Unit value"),
QtGui.QApplication.translate("pychemqt", "Sheet"),
QtGui.QApplication.translate("pychemqt", "Cell")
]
self.datamap = Tabla(5,
filas=1,
dinamica=True,
horizontalHeader=header,
verticalHeader=False,
orientacion=QtCore.Qt.AlignLeft,
num=False,
delegateforRow=TableDelegate,
parent=self)
self.datamap.setEnabled(False)
self.datamap.cellChanged.connect(self.cellChanged)
self.datamap.rowFinished.connect(self.addRow)
layout.addWidget(self.datamap, 2, 1)
layout.addItem(
QtGui.QSpacerItem(10, 10, QtGui.QSizePolicy.Expanding,
QtGui.QSizePolicy.Expanding), 10, 1)
entitys = []
for stream in self.project.streams.keys():
entitys.append("s%i" % stream)
for equip in self.project.items.keys():
if equip[0] == "e":
entitys.append(equip)
self.datamap.itemDelegateForRow(0).setItemsByIndex(0, entitys)
self.entitys = entitys
if equipment:
self.setEquipment(equipment)
def changeSpreadsheet(self, path):
self.datamap.setEnabled(bool(path))
self.changeParams("filename", str(path))
self.datamap.blockSignals(True)
self.datamap.clear()
self.datamap.blockSignals(False)
spreadsheet = ezodf.opendoc(path)
sheets = [name for name in spreadsheet.sheets.names()]
self.datamap.itemDelegateForRow(0).setItemsByIndex(3, sheets)
def rellenarInput(self):
self.blockSignals(True)
self.datamap.itemDelegateForRow(self.datamap.rowCount() -
1).setItemsByIndex(0, self.entitys)
if self.Equipment.status:
self.datamap.setEnabled(True)
self.filename.setText(self.Equipment.kwargs["filename"])
self.datamap.itemDelegateForRow(0).setItemsByIndex(
3, self.Equipment.sheets)
self.datamap.blockSignals(True)
self.datamap.clear()
if self.Equipment.kwargs["datamap"]:
for i, data in enumerate(self.Equipment.kwargs["datamap"]):
self.datamap.addRow()
self.datamap.itemDelegateForRow(i).setItemsByIndex(
0, self.entitys)
self.datamap.itemDelegateForRow(i).setItemsByIndex(
3, self.Equipment.sheets)
self.datamap.setItem(i, 0,
QtGui.QTableWidgetItem(data["entity"]))
self.datamap.setItem(i, 1,
QtGui.QTableWidgetItem(data["property"]))
self.datamap.setItem(i, 2,
QtGui.QTableWidgetItem(data["unit"]))
self.datamap.setItem(i, 3,
QtGui.QTableWidgetItem(data["sheet"]))
self.datamap.setItem(i, 4,
QtGui.QTableWidgetItem(data["cell"]))
self.datamap.itemDelegateForRow(self.datamap.rowCount() -
1).setItemsByIndex(
0, self.entitys)
self.datamap.itemDelegateForRow(self.datamap.rowCount() -
1).setItemsByIndex(
3, self.Equipment.sheets)
self.datamap.blockSignals(False)
self.blockSignals(False)
def rellenar(self):
self.rellenarInput()
self.status.setState(self.Equipment.status, self.Equipment.msg)
def cellChanged(self, i, j):
obj = self.project.getObject(str(self.datamap.item(i, 0).text()))
properties = [prop[0] for prop in obj.propertiesNames()]
if j == 0: # Entity cambiado, cambiar variables disponibles
self.datamap.itemDelegateForRow(i).setItemsByIndex(1, properties)
editor = QtGui.QComboBox()
editor.addItems(self.datamap.itemDelegateForRow(i).items[1])
self.datamap.setColumnWidth(1, editor.sizeHint().width())
elif j == 1: # Variable cambiada, cambiar unidades disponibles
value = self.datamap.item(i, 1).text()
ind = properties.index(value)
if obj.propertiesUnit()[ind] == str:
self.datamap.itemDelegateForRow(i).setItemsByIndex(2, [" "])
self.datamap.item(i, 2).setText(" ")
else:
self.datamap.itemDelegateForRow(i).setItemsByIndex(
2,
obj.propertiesNames()[ind][2].__text__)
elif j == 3:
self.datamap.item(i, 4).setText("")
def addRow(self, fila):
datamap = self.Equipment.kwargs["datamap"][:]
data = {}
data["entity"] = str(fila[0])
data["property"] = unicode(fila[1])
data["unit"] = unicode(fila[2])
data["sheet"] = unicode(fila[3])
data["cell"] = str(fila[4])
datamap.append(data)
self.changeParams("datamap", datamap)
class widgetReacciones(QtWidgets.QWidget):
"""Widget con la tabla de reacciones y los botones para modificar la lista de reacciones"""
changed = QtCore.pyqtSignal()
reacciones=[]
reaccion=None
activo=None
ajuste=None
def __init__(self, parent=None):
super(widgetReacciones, self).__init__(parent)
self.indices, self.nombres, M=getComponents()
gridLayout = QtWidgets.QGridLayout(self)
self.TablaReacciones=Tabla(5, horizontalHeader=[QtWidgets.QApplication.translate("pychemqt", "Reaction"), "ΔHr, %s" %unidades.MolarEnthalpy(None).text(), QtWidgets.QApplication.translate("pychemqt", "Type"), QtWidgets.QApplication.translate("pychemqt", "Phase"), QtWidgets.QApplication.translate("pychemqt", "Description")], dinamica=False, verticalHeader=True, orientacion=QtCore.Qt.AlignLeft)
self.TablaReacciones.setMinimumWidth(500)
self.TablaReacciones.setSelectionBehavior(QtWidgets.QAbstractItemView.SelectRows)
self.TablaReacciones.setSelectionMode(QtWidgets.QAbstractItemView.SingleSelection)
self.TablaReacciones.horizontalHeader().setStretchLastSection(True)
self.TablaReacciones.setEditTriggers(QtWidgets.QAbstractItemView.NoEditTriggers)
self.TablaReacciones.itemSelectionChanged.connect(self.actualizarBotones)
gridLayout.addWidget(self.TablaReacciones,1,1,6,4)
self.botonAbrir=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/fileOpen.png")), QtWidgets.QApplication.translate("pychemqt", "Open"))
self.botonAbrir.clicked.connect(self.botonAbrirClicked)
gridLayout.addWidget(self.botonAbrir,1,5)
self.botonGuardar=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/fileSave.png")), QtWidgets.QApplication.translate("pychemqt", "Save"))
self.botonGuardar.clicked.connect(self.botonGuardarClicked)
self.botonGuardar.setSizePolicy(QtWidgets.QSizePolicy.Fixed,QtWidgets.QSizePolicy.Fixed)
self.botonGuardar.setEnabled(False)
gridLayout.addWidget(self.botonGuardar,2,5)
self.botonNew=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/fileNew.png")), QtWidgets.QApplication.translate("pychemqt", "New"))
self.botonNew.clicked.connect(self.botonNewClicked)
gridLayout.addWidget(self.botonNew,3,5)
self.botonEdit=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/editor.png")), QtWidgets.QApplication.translate("pychemqt", "Edit"))
self.botonEdit.setEnabled(False)
self.botonEdit.setCheckable(True)
self.botonEdit.clicked.connect(self.botonEditClicked)
gridLayout.addWidget(self.botonEdit,4,5)
self.botonDelete=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/editDelete.png")), QtWidgets.QApplication.translate("pychemqt", "Delete"))
self.botonDelete.setEnabled(False)
self.botonDelete.clicked.connect(self.botonDeleteClicked)
gridLayout.addWidget(self.botonDelete,5,5)
self.botonClear=QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(os.environ["pychemqt"]+"/images/button/clear.png")), QtWidgets.QApplication.translate("pychemqt", "Clear"))
self.botonClear.clicked.connect(self.botonClearClicked)
gridLayout.addWidget(self.botonClear,6,5)
gridLayout.addItem(QtWidgets.QSpacerItem(10,10,QtWidgets.QSizePolicy.Expanding,QtWidgets.QSizePolicy.Expanding),10,1)
def actualizarBotones(self, bool=True):
self.botonEdit.setEnabled(bool)
self.botonDelete.setEnabled(bool)
def botonAbrirClicked(self):
fname = str(QtWidgets.QFileDialog.getOpenFileName(self, QtWidgets.QApplication.translate("pychemqt", "Open reaction file"), "./", QtWidgets.QApplication.translate("pychemqt", "reaction file")+" (*.rec);;"+QtWidgets.QApplication.translate("pychemqt", "All files")+" (*.*)")[0])
if fname:
with open(fname, "r") as archivo:
reacciones=pickle.load(archivo)
print(reacciones)
self.reacciones=reacciones
self.botonGuardar.setEnabled(True)
for fila, reaccion in enumerate(reacciones):
self.TablaReacciones.addRow()
self.TablaReacciones.setValue(fila, 0, reaccion.text)
self.TablaReacciones.setValue(fila, 1, "%0.4e" %reaccion.Hr.config(), QtCore.Qt.AlignRight)
self.TablaReacciones.setValue(fila, 2, str(reaccion.tipo+1)+" - "+reaction.Reaction.TEXT_TYPE[reaccion.tipo])
self.TablaReacciones.setValue(fila, 3, reaction.Reaction.TEXT_PHASE[reaccion.fase])
self.TablaReacciones.item(fila, 4).setFlags(QtCore.Qt.ItemIsEditable|QtCore.Qt.ItemIsEnabled|QtCore.Qt.ItemIsSelectable)
for i in range(4):
self.TablaReacciones.resizeColumnToContents(i)
self.changed.emit()
def botonGuardarClicked(self):
fname = str(QtWidgets.QFileDialog.getSaveFileName(self, QtWidgets.QApplication.translate("pychemqt", "Save reaction to file"), "./", QtWidgets.QApplication.translate("pychemqt", "reaction file")+" (*.rec)")[0])
if fname:
if fname.split(".")[-1]!="rec":
fname+=".rec"
pickle.dump(self.reacciones, open(fname, "w"))
def botonNewClicked(self):
dialog=UI_reacciones(parent=self)
if dialog.exec_():
pass
def botonEditClicked(self, bool):
if bool:
indice=self.TablaReacciones.currentRow()
reaccion=self.reacciones[indice]
dialogo=UI_reacciones(reaccion, self)
dialogo.exec_()
# self.rellenar(self.reaccion)
# self.activo=indice
else:
self.botonAddClicked(self.activo, False)
self.reacciones[self.activo]=self.reaccion
self.TablaReacciones.setCurrentCell(self.activo, 0)
self.activo=-1
self.changed.emit()
self.botonNew.setEnabled(not bool)
self.botonDelete.setEnabled(not bool)
self.botonClear.setEnabled(not bool)
self.botonAdd.setEnabled(not bool)
self.botonAbrir.setEnabled(not bool)
self.botonGuardar.setEnabled(not bool)
def botonDeleteClicked(self):
indice=self.TablaReacciones.currentRow()
self.TablaReacciones.removeRow(indice)
del self.reacciones[indice]
self.TablaReacciones.clearSelection()
self.actualizarBotones(False)
self.changed.emit()
def botonClearClicked(self):
if self.reacciones:
self.reacciones=[]
self.TablaReacciones.setRowCount(0)
self.botonGuardar.setEnabled(False)
def botonAddClicked(self, fila, add=True):
if add:
fila=self.TablaReacciones.rowCount()
self.TablaReacciones.addRow()
self.TablaReacciones.setValue(fila, 0, self.Formula.text())
self.TablaReacciones.setValue(fila, 1, "%0.4e" %self.Hr.value.config(), QtCore.Qt.AlignRight)
self.TablaReacciones.setValue(fila, 2, str(self.tipo.currentIndex()+1)+" - "+self.tipo.currentText())
self.TablaReacciones.setValue(fila, 3, self.Fase.currentText())
self.TablaReacciones.item(fila, 4).setFlags(QtCore.Qt.ItemIsEditable|QtCore.Qt.ItemIsEnabled|QtCore.Qt.ItemIsSelectable)
for i in range(4):
self.TablaReacciones.resizeColumnToContents(i)
self.reacciones.insert(fila, self.reaccion)
self.botonGuardar.setEnabled(True)
self.changed.emit()
class 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["CheProcess"] +
"/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["CheProcess"] +
"/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["CheProcess"] +
"/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()
