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from PyQt5.QtCore import *
from PyQt5.QtWidgets import *
from PyQt5.QtGui import *
from PyQt5.uic import loadUiType
import os, sys
import pandas as pd
from Simulator.Databases.Databases import ChemsepDatabase
ui_dialog,_ = loadUiType('ComponentSelector.ui')
#df = pd.read_csv("compoundsDatabase.csv")
compound_selected = [] #list storing components that are selected inintialised as empty
class ComponentSelector(QDialog,ui_dialog):
def __init__(self,parent=None):
QDialog.__init__(self,parent)
self.setupUi(self)
self.dict1=dict()#empty dictionary which will store the obj and its compound
#self.DB1=#instance of Database class in Database.py module
self.instance=[ChemsepDatabase()] #list of all the instances
self.lines=[]
for i in self.instance:
x=i.get_comp_name_list()
self.dict1[i]=x
self.lines+=x
print(self.lines)
#self.DB1_list=self.DB1.get_comp_name_list()
#storingchemsep
#database compound list in DB1_list
#self.dict1[self.DB1]=self.DB1_list #storing the list as a value and the db as key in dictionary
#self.lines=self.DB1_list #combined list of all the edited compounds
self.model = QStringListModel()
self.model.setStringList(self.lines)
self.completer = QCompleter()
self.completer.setCaseSensitivity(Qt.CaseInsensitive)
self.completer.setModel(self.model)
# QCompleter completes the text written in lineedit
self.lineEdit.setCompleter(self.completer)
self.compoundSelectButton.clicked.connect(self.compound_selection)
self.compoundSelectButton.setAutoDefault(False)
self.pushButton.clicked.connect(self.accept)
self.pushButton_2.clicked.connect(self.cancel)
self.pushButton_3.clicked.connect(self.remove_items)
def final_list(self,*list_name):
self.list_final=[]
#add multiple lists
for i in list_name:
self.list_final+=i
return (self.list_final)
def is_compound_selected(self):
if not compound_selected:
return False
else:
return True
#attrib:
#CAS fro CAS Number
#CompoundID for Name
#Smiles for Molecular Formula
#MolecularWeight for Molecular Weight
#the below function will match the entered compound and get the database obj
#of the corresponding database
def get_object(self,component):
for ele in self.dict1:
values=self.dict1[ele]
for ind in values:
if ind ==component:
return(ele)
#the below finction removes the before added extra string from the cmpounds
def get_original_name(self,component,removing_attrib):
self.temp_comp= component.replace(removing_attrib,'')
return(self.temp_comp)
def compound_selection(self, *args):
if len(args) == 2:
self.comp = args[1] #helpful when loading saved data
else:
self.comp = self.lineEdit.text() #gets entered text
if self.comp in self.lines: #matches with the db
if self.comp not in compound_selected:
compound_selected.append(self.comp) # appending compound in the list
self.obj=self.get_object(self.comp) #obj will store the key of the dictionary
#and thus store the instance of the class to which the component belongs
self.removing_attrib='(' + self.obj.name + ')' #getting the attribute that is to be removed
self.comp=self.get_original_name(self.comp,self.removing_attrib)
#getting only air, water etc from air chemsep etc
self.prop_list=self.obj.get_comp_prop(self.comp) #getting prop of the comp
#obj is the required class object
# self.creating_mo_file()
self.final_mo()
self.lineEdit.clear()
print(compound_selected)
self.CAS=self.obj.get_value(self.comp,'CAS')
self.name=self.comp
self.molecular_formula=self.obj.get_value(self.comp, 'StructureFormula')
self.molecular_weight=self.obj.get_value(self.comp, 'MolecularWeight')
dict={'CAS':self.CAS,'Name':self.name,'Molecular Formula':self.molecular_formula,'Molecular Weight':self.molecular_weight}
#converted everything to a dictionary which will be passes to addtable
#function as a parameter.
print(dict)
self.add_to_table(dict)
else:
self.show_error()
@staticmethod
def set_compounds(compounds):
# compound_selected = compounds
for i in compounds:
compound_selected.append(i)
def add_to_table(self,a):
try:
row_position = self.tableWidget.rowCount()
self.tableWidget.insertRow(row_position)
self.tableWidget.setItem(row_position , 0, QTableWidgetItem(str(a['CAS'])))
self.tableWidget.setItem(row_position , 1, QTableWidgetItem(str(a['Name'])))
self.tableWidget.setItem(row_position , 2, QTableWidgetItem(str(a['Molecular Formula'])))
self.tableWidget.setItem(row_position , 3, QTableWidgetItem(str(a['Molecular Weight'])))
except Exception as e:
exc_type, exc_obj, exc_tb = sys.exc_info()
fname = os.path.split(exc_tb.tb_frame.f_code.co_filename)[1]
print(exc_type, fname, exc_tb.tb_lineno)
def add_compounds_to_list(self,comp): # which list?
self.item = QListWidgetItem()
self.item.setText(comp)
self.listWidget.addItem(self.item)
def remove_items(self):
try:
item = self.tableWidget.item(self.tableWidget.currentRow(),1).text() + '(chemsep)'
self.tableWidget.removeRow(self.tableWidget.currentRow())
compound_selected.remove(item)
except Exception as e:
print(e)
def show_error(self):
QMessageBox.about(self, 'Important', "Selected Compound is not Available")
def cancel(self):
compound_selected.clear()
self.tableWidget.setRowCount(0)
self.reject()
def get_compounds(self):
return compound_selected
def final_mo(self):
self.f_mo=open('Simulator/database.mo','w+')
self.f_mo.write('package database\n')
for line in self.prop_list:
self.f_mo.write(line)
self.f_mo.write('\n')
self.f_mo.write('\nend database;')
self.f_mo.close()
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