diff options
Diffstat (limited to 'ComponentSelector.py')
| -rw-r--r-- | ComponentSelector.py | 172 |
1 files changed, 172 insertions, 0 deletions
diff --git a/ComponentSelector.py b/ComponentSelector.py new file mode 100644 index 0000000..4860c4c --- /dev/null +++ b/ComponentSelector.py @@ -0,0 +1,172 @@ +from PyQt5.QtCore import * +from PyQt5.QtWidgets import * +from PyQt5.QtGui import * +from PyQt5.uic import loadUiType +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.compoundSelection) + self.compoundSelectButton.setAutoDefault(False) + self.pushButton.clicked.connect(self.accept) + self.pushButton_2.clicked.connect(self.cancel) + self.pushButton_3.clicked.connect(self.removeItems) + + 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 isCompSelected(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 compoundSelection(self): + + self.comp = self.lineEdit.text() #gets entered text + if self.comp in self.lines: #matches with the db + 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 + compound_selected.append(self.comp) #appending that in the list + + 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.MolecularFormula=self.obj.get_value(self.comp,'Smiles') + self.MolecularWeight=self.obj.get_value(self.comp,'MolecularWeight') + + Dict={'CAS':self.CAS,'Name':self.Name,'Molecular Formula':self.MolecularFormula,'Molecular Weight':self.MolecularWeight} + #converted everything to a dictionary which will be passes to addtable + #function as a parameter. + print(Dict) + self.addToTable(Dict) + else: + self.Show_Error() + + @staticmethod + def setCompounds(compounds): + #compound_selected = compounds + for i in compounds: + compound_selected.append(i) + + def addToTable(self,a): + try: + rowPosition = self.tableWidget.rowCount() + self.tableWidget.insertRow(rowPosition) + self.tableWidget.setItem(rowPosition , 0, QTableWidgetItem(str(a['CAS']))) + self.tableWidget.setItem(rowPosition , 1, QTableWidgetItem(str(a['Name']))) + self.tableWidget.setItem(rowPosition , 2, QTableWidgetItem(str(a['Molecular Formula']))) + self.tableWidget.setItem(rowPosition , 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 addCompToList(self,comp): # which list? + self.item = QListWidgetItem() + self.item.setText(comp) + self.listWidget.addItem(self.item) + + def removeItems(self): + item = self.tableWidget.item(self.tableWidget.currentRow(),1).text() + self.tableWidget.removeRow(self.tableWidget.currentRow()) + + compound_selected.remove(item) + + 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 getComp(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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