#!/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 with wizard project configuration, it's launched when it creates a new
pychemqt project to configure:
* :doc:`Component list </tools.UI_confComponents>`
* :doc:`Thermodynamic properties methods </tools.UI_confThermo>`
* :doc:`Transport properties methods </tools.UI_confTransport>`
* :doc:`Units prefered </tools.UI_confUnits>`
The wizard can be launch whanever you want using its menu entry
The module include all related wizard functionality:
* :func:`auto`: Function to calculate autovalues for thermo calculation
* :class:`AutoDialog`: Dialog to define values for auto function, this \
dialog can be launch in thermo page of wizard to autoselect a good stimation \
of values
* :class:`Wizard`: Wizard dialog for project configuration
API reference
-------------
'''
from configparser import ConfigParser
import os
from numpy import count_nonzero
from lib import mEoS, gerg, refProp, coolProp, EoS
from lib.bip import Kij
from lib.compuestos import Componente
from lib.config import conf_dir
from lib.unidades import Temperature, Pressure
from tools import (UI_confComponents, UI_confTransport, UI_confThermo,
UI_confUnits, UI_confResolution)
from tools.qt import QtGui, QtWidgets
from UI.widgets import Entrada_con_unidades
[docs]
def auto(tmin=None, tmax=None, pmin=None, pmax=None, components=None):
"""Function to calculate autovalues for thermo calculation
tmin: Stimated minimum temperature from project
tmax: Stimated maximum temperature from project
pmin: Stimated minimum pressure from project
pmax: Stimated maximum pressure from project
Components: array with ids numbers component from project"""
if components is None:
components = []
config = ConfigParser()
config = UI_confThermo.UI_confThermo_widget.default(config)
GERG_available = True
REFPROP_available = True
for idx in components:
if idx not in gerg.id_GERG:
GERG_available = False
if idx not in refProp.__all__:
REFPROP_available = False
if len(components) == 1 and components[0] == 62:
config.set("Thermo", "iapws", "True")
if os.environ["freesteam"] == "True":
config.set("Thermo", "freesteam", "True")
if len(components) == 1 and components[0] in mEoS.id_mEoS:
config.set("Thermo", "MEoS", "True")
if os.environ["CoolProp"] == "True" and len(components) == 1 and \
components[0] in coolProp.all__:
config.set("Thermo", "coolprop", "True")
if os.environ["refprop"] == "True" and REFPROP_available:
config.set("Thermo", "refprop", "True")
if GERG_available:
config.set("Thermo", "GERG", "True")
# TODO: add EOS configuration
# Decission tree for EoS
# Carlson, E.C.
# Don't Gamble with Physical Properties for Simulations
cmps = [Componente(cmp) for cmp in components]
polar = False
for cmp in cmps:
if cmp.dipole:
polar = True
break
# TODO: Add pseudocompound properties to database to identifier it
# For now consider all user defined compound as pseudocomponent
real = True
for cmp in cmps:
if cmp.id > 10000:
real = False
break
# TODO: Add electrolytes detection logic
electrolyte = False
if polar:
if electrolyte:
pass
else:
# Figure 2
pass
elif real:
# Find equation with more bip in database
ids = [cmp.id for cmp in cmps]
bip_pr = count_nonzero(Kij(ids, EOS="PR"))
bip_srk = count_nonzero(Kij(ids, EOS="SRK"))
bip_apisrk = count_nonzero(Kij(ids, EOS="APISRK"))
bip_bwrs = count_nonzero(Kij(ids, EOS="BWRS"))
if bip_bwrs > max(bip_apisrk, bip_srk, bip_pr):
idx = EoS.K.index(EoS.BWRS.BWRS)
elif bip_apisrk > max(bip_srk, bip_pr):
idx = EoS.K.index(EoS.Cubic.SRKAPI)
elif bip_srk > bip_pr:
idx = EoS.K.index(EoS.Cubic.SRK)
else:
idx = EoS.K.index(EoS.Cubic.PR)
config.set("Thermo", "k", str(idx))
else:
idx = EoS.K.index(EoS.Grayson_Streed)
config.set("Thermo", "k", str(idx))
return config
[docs]
class AutoDialog(QtWidgets.QDialog):
"""Dialog to input value for auto thermal function"""
[docs]
def __init__(self, parent=None):
super().__init__(parent)
layout = QtWidgets.QGridLayout(self)
layout.addWidget(QtWidgets.QLabel(self.tr("T<sub>min</sub>")), 1, 1)
self.Tmin = Entrada_con_unidades(Temperature)
layout.addWidget(self.Tmin, 1, 2)
layout.addWidget(QtWidgets.QLabel(self.tr("T<sub>max</sub>")), 2, 1)
self.Tmax = Entrada_con_unidades(Temperature)
layout.addWidget(self.Tmax, 2, 2)
layout.addWidget(QtWidgets.QLabel(self.tr("P<sub>min</sub>")), 3, 1)
self.Pmin = Entrada_con_unidades(Pressure)
layout.addWidget(self.Pmin, 3, 2)
layout.addWidget(QtWidgets.QLabel(self.tr("P<sub>max</sub>")), 4, 1)
self.Pmax = Entrada_con_unidades(Pressure)
layout.addWidget(self.Pmax, 4, 2)
self.buttonBox = QtWidgets.QDialogButtonBox(
QtWidgets.QDialogButtonBox.StandardButton.Cancel
| QtWidgets.QDialogButtonBox.StandardButton.Ok)
self.buttonBox.accepted.connect(self.accept)
self.buttonBox.rejected.connect(self.reject)
layout.addWidget(self.buttonBox, 5, 1, 1, 2)
[docs]
class Wizard(QtWidgets.QWizard):
"""Wizard dialog for project configuration"""
[docs]
def __init__(self, config=None, parent=None):
super().__init__(parent)
self.config = config
self.setWindowTitle(self.tr("Configuration wizard..."))
self.setOptions(QtWidgets.QWizard.WizardOption.ExtendedWatermarkPixmap
| QtWidgets.QWizard.WizardOption.IndependentPages
| QtWidgets.QWizard.WizardOption.HaveCustomButton1)
self.setWizardStyle(QtWidgets.QWizard.WizardStyle.ModernStyle)
botonAuto = QtWidgets.QPushButton(self.tr("Auto"))
botonAuto.setToolTip(self.tr(
"Choose good values from project components and conditions"))
self.setButton(QtWidgets.QWizard.WizardButton.CustomButton1, botonAuto)
self.customButtonClicked.connect(self.auto)
page1_welcome = QtWidgets.QWizardPage()
page1_welcome.setTitle(self.tr("Welcome"))
page1_welcome.setSubTitle(self.tr(
"That's the configuration wizard of a new project from pychemqt"))
page1_welcome.setPixmap(
QtWidgets.QWizard.WizardPixmap.LogoPixmap,
QtGui.QPixmap(
os.path.join(os.environ["pychemqt"], "images", "pychemqt_98.png")))
page1_welcome.setPixmap(
QtWidgets.QWizard.WizardPixmap.WatermarkPixmap, QtGui.QPixmap(
os.path.join(os.environ["pychemqt"], "images", "logo_2.jpg")))
lyt = QtWidgets.QVBoxLayout(page1_welcome)
lyt.addWidget(QtWidgets.QLabel(self.tr(
"""<html><body>
This wizard let's you configure all parameters necessary in a pychemqt's
project<br>
All options will can be changed later using the options in menu Edit, and this
wizard<br>
can be run at any time later.<br>
These are the options you must expecific next:<br>
<ul>
<li>Component list</li>
<li>Thermodinamic properties</li>
<li>Transport properties</li>
<li>Engineering units preferred</li>
</ul>
<body></html>""")))
self.addPage(page1_welcome)
page2_components = QtWidgets.QWizardPage()
page2_components.setTitle(self.tr("Define components"))
page2_components.setSubTitle(self.tr("Add componentes from database"))
page2_components.setPixmap(
QtWidgets.QWizard.WizardPixmap.LogoPixmap, QtGui.QPixmap(
os.path.join(os.environ["pychemqt"], "images", "pychemqt_98.png")))
lyt = QtWidgets.QVBoxLayout(page2_components)
self.componentes = UI_confComponents.UI_confComponents_widget(config)
self.componentes.componentChanged.connect(self.button(
QtWidgets.QWizard.WizardButton.NextButton).setEnabled)
lyt.addWidget(self.componentes)
self.addPage(page2_components)
page3_thermo = QtWidgets.QWizardPage()
page3_thermo.setTitle(self.tr("Define thermodynamics procedures"))
page3_thermo.setSubTitle(self.tr(
"The thermodynamics properties are the basic of "
"pychemqt, a bad selection would be disastrous for the results"))
page3_thermo.setPixmap(
QtWidgets.QWizard.WizardPixmap.LogoPixmap, QtGui.QPixmap(
os.path.join(os.environ["pychemqt"], "images", "pychemqt_98.png")))
lyt = QtWidgets.QVBoxLayout(page3_thermo)
self.thermo = UI_confThermo.UI_confThermo_widget(config)
lyt.addWidget(self.thermo)
self.addPage(page3_thermo)
page4_transport = QtWidgets.QWizardPage()
page4_transport.setTitle(self.tr("Define transport procedures"))
page4_transport.setSubTitle(self.tr(
"The transport properties are important too for good simulation "
"results"))
page4_transport.setPixmap(QtWidgets.QWizard.WizardPixmap.LogoPixmap, QtGui.QPixmap(
os.path.join(os.environ["pychemqt"], "images", "pychemqt_98.png")))
lyt = QtWidgets.QVBoxLayout(page4_transport)
self.transport = UI_confTransport.UI_confTransport_widget(config)
lyt.addWidget(self.transport)
self.addPage(page4_transport)
page5_units = QtWidgets.QWizardPage()
page5_units.setTitle(self.tr("Define preferred units"))
page5_units.setSubTitle(self.tr(
"The preferred units are not necessary for the simulation, "
"but a good election let you only focus in simulation"))
page5_units.setPixmap(QtWidgets.QWizard.WizardPixmap.LogoPixmap, QtGui.QPixmap(
os.path.join(os.environ["pychemqt"], "images", "pychemqt_98.png")))
lyt = QtWidgets.QVBoxLayout(page5_units)
self.units = UI_confUnits.UI_confUnits_widget(config)
lyt.addWidget(self.units)
self.addPage(page5_units)
self.currentIdChanged.connect(self.checkComponents)
[docs]
def checkComponents(self, idx):
"""Component window can be only passed with any added components"""
if idx == 1:
self.button(QtWidgets.QWizard.WizardButton.NextButton).setEnabled(len(
self.componentes.indices) != 0)
self.button(QtWidgets.QWizard.WizardButton.CustomButton1).setVisible(idx == 2)
[docs]
def auto(self):
"""Dialog to define project parameter to auto thermal configuration"""
dialogo = AutoDialog()
if dialogo.exec():
tmin = dialogo.Tmin.value
tmax = dialogo.Tmax.value
pmin = dialogo.Pmin.value
pmax = dialogo.Pmax.value
config = auto(tmin, tmax, pmin, pmax, self.componentes.indices)
self.thermo.setConfig(config)
@property
def value(self):
"""Return config dict defined in wizard"""
config = self.componentes.value(self.config)
config = self.thermo.value(config)
config = self.transport.value(config)
config = self.units.value(config)
if not config.has_section("PFD"):
config.add_section("PFD")
Preferences = ConfigParser()
Preferences.read(conf_dir+"pychemqtrc")
config.set("PFD", "x", Preferences.get("PFD", "x"))
config.set("PFD", "y", Preferences.get("PFD", "y"))
return config
[docs]
@classmethod
def default(cls):
"""Set default config"""
config = ConfigParser()
config = UI_confComponents.UI_confComponents_widget.default(config)
config = UI_confThermo.UI_confThermo_widget.default(config)
config = UI_confTransport.UI_confTransport_widget.default(config)
config = UI_confUnits.UI_confUnits_widget.default(config)
config = UI_confResolution.UI_confResolution_widget.default(config)
return config
if __name__ == "__main__":
import sys
app = QtWidgets.QApplication(sys.argv)
ui = Wizard()
ui.show()
sys.exit(app.exec())
