#!/usr/bin/python3
# -*- coding: utf-8 -*-
'''Pychemqt, Chemical Engineering Process simulator
Copyright (C) 2009-2025, Juan José Gómez Romera <jjgomera@gmail.com>
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see <http://www.gnu.org/licenses/>.
Module to implement new component by group contribution methods UI interfaces
* :class:`newComponent`: Main dialog class with common functionality
* :class:`UI_Contribution`: Definition for group contribution
* :class:`View_Contribution`: Dialog to show the properties of a group \
contribution
'''
import os
from functools import partial
from tools.qt import QtCore, QtGui, QtWidgets
from lib.config import IMAGE_PATH
from lib import sql
from lib.newComponent import _methods
from lib.unidades import (Enthalpy, Pressure, SolubilityParameter,
SpecificVolume, Temperature)
from UI.delegate import SpinEditor
from UI.viewComponents import View_Component
from UI.widgets import Entrada_con_unidades, Status
[docs]
class newComponent(QtWidgets.QDialog):
"""Main dialog class with common functionality"""
[docs]
def loadUI(self):
"""Define common widget for chid class"""
layoutBottom = QtWidgets.QHBoxLayout()
self.status = Status()
layoutBottom.addWidget(self.status)
self.buttonShowDetails = QtWidgets.QPushButton(self.tr("Show Details"))
self.buttonShowDetails.clicked.connect(self.showDetails)
self.buttonShowDetails.setEnabled(False)
layoutBottom.addWidget(self.buttonShowDetails)
self.btonBox = QtWidgets.QDialogButtonBox(
QtWidgets.QDialogButtonBox.StandardButton.Cancel
| QtWidgets.QDialogButtonBox.StandardButton.Save)
self.btonBox.button(
QtWidgets.QDialogButtonBox.StandardButton.Save).setEnabled(False)
self.btonBox.accepted.connect(self.save)
self.btonBox.rejected.connect(self.reject)
layoutBottom.addWidget(self.btonBox)
self.layout().addLayout(layoutBottom)
[docs]
def save(self):
"""Save new componente in user database"""
elemento = self.unknown.export2Component()
sql.inserElementsFromArray(sql.databank_Custom_name, [elemento])
dlg = View_Component(10001+sql.N_comp_Custom)
dlg.show()
QtWidgets.QDialog.accept(self)
[docs]
def changeParams(self, parametro, valor):
"""Update new component when change any parameters"""
self.calculo(**{parametro: valor})
[docs]
def calculo(self, **kwargs):
"""Does UI changes when make new component calculation"""
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.StandardButton.Save).setEnabled(
self.unknown.status)
[docs]
def showDetails(self):
"""Show details of new component"""
dialog = self.ViewDetails(self.unknown)
dialog.exec()
[docs]
class View_Contribution(QtWidgets.QDialog):
"""Dialog to show the properties of a group contribution"""
[docs]
def __init__(self, cmp=None, parent=None):
"""Constructor
cmp: optional new component to show the properties"""
super().__init__(parent)
self.setWindowTitle(self.tr("Group Contribution new component"))
layout = QtWidgets.QGridLayout(self)
self.name = QtWidgets.QLabel()
layout.addWidget(self.name, 1, 1, 1, 5)
label = QtWidgets.QLabel("M")
label.setToolTip(self.tr("Molecular Weight"))
layout.addWidget(label, 2, 1)
self.M = Entrada_con_unidades(float, textounidad="g/mol")
layout.addWidget(self.M, 2, 2)
label = QtWidgets.QLabel("Tb")
label.setToolTip(self.tr("Boiling Temperature"))
layout.addWidget(label, 3, 1)
self.Tb = Entrada_con_unidades(Temperature)
layout.addWidget(self.Tb, 3, 2)
label = QtWidgets.QLabel("Tm")
label.setToolTip(self.tr("Melting Temperature"))
layout.addWidget(label, 4, 1)
self.Tf = Entrada_con_unidades(Temperature)
layout.addWidget(self.Tf, 4, 2)
layout.addWidget(QtWidgets.QLabel("Tc"), 5, 1)
self.Tc = Entrada_con_unidades(Temperature)
layout.addWidget(self.Tc, 5, 2)
layout.addWidget(QtWidgets.QLabel("Pc"), 6, 1)
self.Pc = Entrada_con_unidades(Pressure)
layout.addWidget(self.Pc, 6, 2)
layout.addWidget(QtWidgets.QLabel("Vc"), 7, 1)
self.Vc = Entrada_con_unidades(SpecificVolume)
layout.addWidget(self.Vc, 7, 2)
label = QtWidgets.QLabel("ΔHf")
label.setToolTip(self.tr("Enthalpy of formation of ideal gas"))
layout.addWidget(label, 8, 1)
self.Hf = Entrada_con_unidades(Enthalpy)
layout.addWidget(self.Hf, 8, 2)
label = QtWidgets.QLabel("ΔGf")
label.setToolTip(self.tr("Gibbs free energy of formation of ideal gas"))
layout.addWidget(label, 9, 1)
self.Gf = Entrada_con_unidades(Enthalpy)
layout.addWidget(self.Gf, 9, 2)
label = QtWidgets.QLabel("ΔHf")
label.setToolTip(self.tr("Enthalpy of fusion"))
layout.addWidget(label, 2, 4)
self.Hm = Entrada_con_unidades(Enthalpy)
layout.addWidget(self.Hm, 2, 5)
label = QtWidgets.QLabel("ΔHv")
label.setToolTip(self.tr("Enthalpy of vaporization"))
layout.addWidget(label, 3, 4)
self.Hv = Entrada_con_unidades(Enthalpy)
layout.addWidget(self.Hv, 3, 5)
layout.addWidget(QtWidgets.QLabel("Cpa"), 4, 4)
self.cpa = Entrada_con_unidades(float)
layout.addWidget(self.cpa, 4, 5)
layout.addWidget(QtWidgets.QLabel("Cpb"), 5, 4)
self.cpb = Entrada_con_unidades(float)
layout.addWidget(self.cpb, 5, 5)
layout.addWidget(QtWidgets.QLabel("Cpc"), 6, 4)
self.cpc = Entrada_con_unidades(float)
layout.addWidget(self.cpc, 6, 5)
layout.addWidget(QtWidgets.QLabel("Cpd"), 7, 4)
self.cpd = Entrada_con_unidades(float)
layout.addWidget(self.cpd, 7, 5)
layout.addWidget(QtWidgets.QLabel("μa"), 8, 4)
self.mua = Entrada_con_unidades(float)
layout.addWidget(self.mua, 8, 5)
layout.addWidget(QtWidgets.QLabel("μb"), 9, 4)
self.mub = Entrada_con_unidades(float)
layout.addWidget(self.mub, 9, 5)
label = QtWidgets.QLabel("SG")
label.setToolTip(self.tr("Specific gravity at 60ºF"))
layout.addWidget(label, 2, 7)
self.gravity = Entrada_con_unidades(float)
layout.addWidget(self.gravity, 2, 8)
label = QtWidgets.QLabel("API")
label.setToolTip(self.tr("API Specific gravity"))
layout.addWidget(label, 3, 7)
self.API = Entrada_con_unidades(float)
layout.addWidget(self.API, 3, 8)
label = QtWidgets.QLabel("Kw")
label.setToolTip(self.tr("Watson characterization factor"))
layout.addWidget(label, 4, 7)
self.watson = Entrada_con_unidades(float)
layout.addWidget(self.watson, 4, 8)
label = QtWidgets.QLabel("w")
label.setToolTip(self.tr("Acentric factor"))
layout.addWidget(label, 5, 7)
self.f_acent = Entrada_con_unidades(float)
layout.addWidget(self.f_acent, 5, 8)
label = QtWidgets.QLabel("Ra")
label.setToolTip(self.tr("Rackett constant"))
layout.addWidget(label, 6, 7)
self.rackett = Entrada_con_unidades(float)
layout.addWidget(self.rackett, 6, 8)
label = QtWidgets.QLabel("Vliq")
label.setToolTip(self.tr("Volume Liquid Constant"))
layout.addWidget(label, 7, 7)
self.Vliq = Entrada_con_unidades(float)
layout.addWidget(self.Vliq, 7, 8)
label = QtWidgets.QLabel("Sol")
label.setToolTip(self.tr("Solubility Parameter"))
layout.addWidget(label, 8, 7)
self.SolubilityParameter = Entrada_con_unidades(SolubilityParameter)
layout.addWidget(self.SolubilityParameter, 8, 8)
layout.addItem(QtWidgets.QSpacerItem(
20, 20, QtWidgets.QSizePolicy.Policy.Expanding,
QtWidgets.QSizePolicy.Policy.Expanding), 15, 8)
btn = QtWidgets.QDialogButtonBox(
QtWidgets.QDialogButtonBox.StandardButton.Close)
btn.rejected.connect(self.accept)
layout.addWidget(btn, 16, 1, 1, 8)
self.setReadOnly(True)
if cmp:
self.fill(cmp)
[docs]
def setReadOnly(self, boolean):
"""Set readonly state for child widgets"""
self.M.setReadOnly(boolean)
self.Tb.setReadOnly(boolean)
self.Tf.setReadOnly(boolean)
self.Tc.setReadOnly(boolean)
self.Pc.setReadOnly(boolean)
self.Vc.setReadOnly(boolean)
self.Hf.setReadOnly(boolean)
self.Gf.setReadOnly(boolean)
self.Hm.setReadOnly(boolean)
self.Hv.setReadOnly(boolean)
self.cpa.setReadOnly(boolean)
self.cpb.setReadOnly(boolean)
self.cpc.setReadOnly(boolean)
self.cpd.setReadOnly(boolean)
self.mua.setReadOnly(boolean)
self.mub.setReadOnly(boolean)
self.gravity.setReadOnly(boolean)
self.API.setReadOnly(boolean)
self.watson.setReadOnly(boolean)
self.f_acent.setReadOnly(boolean)
self.rackett.setReadOnly(boolean)
self.Vliq.setReadOnly(boolean)
self.SolubilityParameter.setReadOnly(boolean)
[docs]
def fill(self, cmp):
"""Add cmp properties in widgets"""
self.name.setText(cmp.name)
self.M.setValue(cmp.M)
self.Tb.setValue(cmp.Tb)
self.Tf.setValue(cmp.Tf)
self.Tc.setValue(cmp.Tc)
self.Pc.setValue(cmp.Pc)
self.Vc.setValue(cmp.Vc)
self.Hf.setValue(cmp.Hf)
self.Gf.setValue(cmp.Gf)
self.Hm.setValue(cmp.Hm)
self.Hv.setValue(cmp.Hv)
self.cpa.setValue(cmp.cp[0])
self.cpb.setValue(cmp.cp[1])
self.cpc.setValue(cmp.cp[2])
self.cpd.setValue(cmp.cp[3])
self.gravity.setValue(cmp.SG)
self.API.setValue(cmp.API)
self.watson.setValue(cmp.Kw)
self.f_acent.setValue(cmp.f_acent)
self.rackett.setValue(cmp.rackett)
self.Vliq.setValue(cmp.Vliq)
self.SolubilityParameter.setValue(cmp.Parametro_solubilidad)
[docs]
class Ui_Contribution(newComponent):
"""Dialog to define hypotethical new component with several group
contribucion methods"""
ViewDetails = View_Contribution
[docs]
def __init__(self, metodo, parent=None):
"""Metodo: name of group contribution method:
Joback, Constantinou, Wilson, Marrero, Elliott, Ambrose, ...
"""
super().__init__(parent)
# Initialization variables
self.grupo = []
self.indices = []
self.contribucion = []
func = {}
for f in _methods:
func[f.__name__] = f
self.unknown = func[metodo]()
title = self.unknown.__title__
title += " " + self.tr("new component definition")
self.setWindowTitle(title)
lyt = QtWidgets.QVBoxLayout(self)
widget = QtWidgets.QWidget()
layout = QtWidgets.QGridLayout(widget)
layout.addWidget(QtWidgets.QLabel(self.tr("Name")), 1, 0)
self.name = QtWidgets.QLineEdit()
self.name.textChanged.connect(partial(self.changeParams, "name"))
layout.addWidget(self.name, 1, 1, 1, 3)
self.Group = QtWidgets.QTableWidget()
self.Group.verticalHeader().hide()
self.Group.setRowCount(0)
self.Group.setColumnCount(2)
self.Group.setHorizontalHeaderItem(0, QtWidgets.QTableWidgetItem("Nk"))
self.Group.setHorizontalHeaderItem(1, QtWidgets.QTableWidgetItem(
self.tr("Group")))
self.Group.setSelectionBehavior(
QtWidgets.QAbstractItemView.SelectionBehavior.SelectRows)
self.Group.setSortingEnabled(True)
self.Group.horizontalHeader().setStretchLastSection(True)
self.Group.setColumnWidth(0, 50)
self.Group.setItemDelegateForColumn(0, SpinEditor(self))
self.Group.cellChanged.connect(self.cellChanged)
self.Group.setEditTriggers(
QtWidgets.QAbstractItemView.EditTrigger.AllEditTriggers)
layout.addWidget(self.Group, 2, 0, 3, 3)
self.Formula = QtWidgets.QLabel()
font = QtGui.QFont()
font.setPointSize(12)
self.Formula.setFont(font)
self.Formula.setAlignment(QtCore.Qt.AlignmentFlag.AlignCenter
| QtCore.Qt.AlignmentFlag.AlignVCenter)
self.Formula.setFixedHeight(50)
layout.addWidget(self.Formula, 2, 3)
self.btnDelete = QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(
os.path.join(IMAGE_PATH, "button", "editDelete.png"))),
self.tr("Delete"))
self.btnDelete.clicked.connect(self.borrar)
layout.addWidget(self.btnDelete, 3, 3)
self.btnClear = QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(
os.path.join(IMAGE_PATH, "button", "clear.png"))),
self.tr("Clear"))
self.btnClear.clicked.connect(self.clear)
layout.addWidget(self.btnClear, 4, 3)
self.line = QtWidgets.QFrame()
self.line.setFrameShape(QtWidgets.QFrame.Shape.HLine)
self.line.setFrameShadow(QtWidgets.QFrame.Shadow.Sunken)
layout.addWidget(self.line, 5, 0, 1, 4)
self.groupContributions = QtWidgets.QListWidget()
self.groupContributions.currentItemChanged.connect(self.selectChanged)
self.groupContributions.itemDoubleClicked.connect(self.add)
layout.addWidget(self.groupContributions, 6, 0, 6, 3)
self.btnAdd = QtWidgets.QPushButton(QtGui.QIcon(QtGui.QPixmap(
os.path.join(IMAGE_PATH, "button", "add.png"))),
self.tr("Add"))
self.btnAdd.setDisabled(True)
self.btnAdd.clicked.connect(self.add)
layout.addWidget(self.btnAdd, 6, 3)
layout.addItem(QtWidgets.QSpacerItem(
20, 20, QtWidgets.QSizePolicy.Policy.Expanding,
QtWidgets.QSizePolicy.Policy.Expanding), 7, 1)
# Show selection for method with several order contributions
if self.unknown.SecondOrder:
self.Order1 = QtWidgets.QRadioButton(self.tr("1st order"))
self.Order1.setChecked(True)
self.Order1.toggled.connect(self.Order)
layout.addWidget(self.Order1, 9, 3)
self.Order2 = QtWidgets.QRadioButton(self.tr("2nd order"))
self.Order2.toggled.connect(self.Order)
layout.addWidget(self.Order2, 10, 3)
if self.unknown.ThirdOrder:
self.Order3 = QtWidgets.QRadioButton(self.tr("3rd order"))
layout.addWidget(self.Order3, 11, 3)
self.Order3.toggled.connect(self.Order)
layout.addItem(QtWidgets.QSpacerItem(
10, 10, QtWidgets.QSizePolicy.Policy.Fixed,
QtWidgets.QSizePolicy.Policy.Fixed), 12, 1)
labelTb = QtWidgets.QLabel("Tb")
labelTb.setToolTip(self.tr("Experimental Boiling Temperature"))
layout.addWidget(labelTb, 13, 0)
self.Tb = Entrada_con_unidades(Temperature)
self.Tb.valueChanged.connect(partial(self.changeParams, "Tb"))
layout.addWidget(self.Tb, 13, 1)
labelM = QtWidgets.QLabel("M")
labelM.setToolTip(self.tr("Molecular Weight"))
layout.addWidget(labelM, 14, 0)
self.M = Entrada_con_unidades(float, textounidad="g/mol")
self.M.valueChanged.connect(partial(self.changeParams, "M"))
layout.addWidget(self.M, 14, 1)
label = QtWidgets.QLabel("SG")
label.setToolTip(self.tr("Experimental Specific Gravity at 60ºF"))
layout.addWidget(label, 15, 0)
self.SG = Entrada_con_unidades(float)
self.SG.valueChanged.connect(partial(self.changeParams, "SG"))
layout.addWidget(self.SG, 15, 1)
lyt.addWidget(widget)
# Show widget for specific method
if metodo == "Constantinou":
# Disable Tb as input parameter
labelTb.setEnabled(False)
self.Tb.setEnabled(False)
elif metodo in ("Lydersen", "Li"):
self.Tb.setResaltado(True)
elif metodo == "Wilson":
self.Tb.setResaltado(True)
layout.addWidget(QtWidgets.QLabel(self.tr("Rings")), 16, 0)
self.ring = QtWidgets.QSpinBox()
self.ring.setFixedWidth(80)
self.ring.valueChanged.connect(partial(self.changeParams, "ring"))
layout.addWidget(self.ring, 16, 1)
elif metodo == "Elliott":
self.M.setResaltado(True)
elif metodo == "Ambrose":
self.Tb.setResaltado(True)
layout.addWidget(QtWidgets.QLabel(self.tr("Platt number")), 16, 0)
self.plat = QtWidgets.QSpinBox()
self.plat.setFixedWidth(80)
t = "The Platt number is the number of pairs of carbon atoms "
t += "which are separated by three carbon-carbon bonds and is an "
t += "indicator of the degree of branching in the molecule. The "
t += "Platt number of an n-alkane is equal to the number of "
t += "carbons minus three"
self.plat.setToolTip(self.tr(t))
self.plat.valueChanged.connect(partial(self.changeParams, "platt"))
layout.addWidget(self.plat, 16, 1)
elif metodo == "Klincewicz":
self.Tb.setResaltado(True)
self.nogroupKlincewicz = QtWidgets.QCheckBox(
self.tr("Use the simple no group contribution method"))
self.nogroupKlincewicz.toggled.connect(self.nogroupCheckToggled)
layout.addWidget(self.nogroupKlincewicz, 16, 0, 1, 4)
layout.addWidget(QtWidgets.QLabel(self.tr("Atoms")), 17, 0)
self.atoms = QtWidgets.QSpinBox()
self.atoms.setFixedWidth(80)
self.atoms.valueChanged.connect(
partial(self.changeParams, "atoms"))
layout.addWidget(self.atoms, 17, 1)
newComponent.loadUI(self)
for name in self.unknown.__coeff__["txt"]:
self.groupContributions.addItem(name[0])
if self.unknown.SecondOrder:
self.Order()
if metodo == "Klincewicz":
self.nogroupCheckToggled(False)
[docs]
def Order(self):
"""Show/Hide group of undesired order"""
for i in range(self.unknown.FirstOrder):
item = self.groupContributions.item(i)
item.setHidden(not self.Order1.isChecked())
for i in range(self.unknown.FirstOrder, self.unknown.SecondOrder):
item = self.groupContributions.item(i)
item.setHidden(not self.Order2.isChecked())
if self.unknown.ThirdOrder:
for i in range(self.unknown.SecondOrder, self.unknown.ThirdOrder):
item = self.groupContributions.item(i)
item.setHidden(not self.Order3.isChecked())
[docs]
def nogroupCheckToggled(self, boolean):
"""Set advanced properties input status for Klincewitcz method"""
self.changeParams("nogroup", boolean)
self.M.setResaltado(boolean)
self.atoms.setEnabled(boolean)
self.Group.setDisabled(boolean)
self.Formula.setDisabled(boolean)
self.btnDelete.setDisabled(boolean)
self.btnClear.setDisabled(boolean)
self.btnAdd.setDisabled(boolean)
self.groupContributions.setDisabled(boolean)
[docs]
def borrar(self, indice=None):
"""Remove some group contribution from added group list"""
if not indice:
indice = self.Group.currentRow()
if indice != -1:
self.Group.removeRow(indice)
del self.grupo[indice]
del self.indices[indice]
del self.contribucion[indice]
self.calculo(**{"group": self.indices,
"contribution": self.contribucion})
[docs]
def clear(self):
"""Clear widgets from dialog"""
self.Group.clearContents()
self.Group.setRowCount(0)
self.grupo = []
self.indices = []
self.contribucion = []
self.Formula.clear()
self.M.clear()
self.name.clear()
self.Tb.clear()
self.SG.clear()
self.unknown.clear()
self.status.setState(self.unknown.status, self.unknown.msg)
[docs]
def cellChanged(self, i, j):
"""Process the user manual count of group contribution changed"""
if j == 0:
valor = int(self.Group.item(i, j).text())
if valor <= 0:
self.borrar(i)
else:
self.contribucion[i] = int(valor)
kw = {"group": self.indices, "contribution": self.contribucion}
self.calculo(**kw)
[docs]
def selectChanged(self, i):
"""The add button is only enabled when the group list have any selected
row"""
self.btnAdd.setEnabled(i != -1)
[docs]
def add(self):
"""Add the current selected item to the list of group"""
indice = self.Group.rowCount()
grupo = self.groupContributions.currentItem().text()
if grupo not in self.grupo:
self.grupo.append(grupo)
self.indices.append(self.groupContributions.currentRow())
self.contribucion.append(1)
self.Group.setRowCount(indice+1)
self.Group.setItem(indice, 0, QtWidgets.QTableWidgetItem("1"))
self.Group.item(indice, 0).setTextAlignment(
QtCore.Qt.AlignmentFlag.AlignRight
| QtCore.Qt.AlignmentFlag.AlignVCenter)
self.Group.setItem(indice, 1, QtWidgets.QTableWidgetItem(grupo))
self.Group.item(indice, 1).setFlags(
QtCore.Qt.ItemFlag.ItemIsSelectable
| QtCore.Qt.ItemFlag.ItemIsEnabled)
self.Group.setRowHeight(indice, 20)
else:
indice = self.grupo.index(grupo)
self.contribucion[indice] += 1
self.Group.item(indice, 0).setText(str(int(
self.Group.item(indice, 0).text())+1))
kw = {"group": self.indices, "contribution": self.contribucion}
self.calculo(**kw)
[docs]
def calculo(self, **kwargs):
"""Calculate function"""
newComponent.calculo(self, **kwargs)
if self.unknown.status in (1, 3):
self.Formula.setText(self.unknown.formula)
if __name__ == "__main__":
import sys
app = QtWidgets.QApplication(sys.argv)
Dialog = Ui_Contribution("Constantinou")
Dialog.show()
sys.exit(app.exec())
