diff options
Diffstat (limited to 'component_selector.py')
| -rw-r--r-- | component_selector.py | 176 |
1 files changed, 143 insertions, 33 deletions
diff --git a/component_selector.py b/component_selector.py index 5d11087..89fbf86 100644 --- a/component_selector.py +++ b/component_selector.py @@ -1,59 +1,156 @@ +# -*- coding: utf-8 -*- +""" +Created on Wed Dec 25 17:41:56 2019 + +@author: Eshika Mahajan +""" + +''' + +after one simulation all the instances get recreated and the program runs afresh. +Thus new database.mo wil not have the gen prop of the previous iteration's compounds' +same goes with lists and all ot + +''' +''' +FUNCTION(COMPOUNDSELECTION) +any compound selected , compound selection function will first check whether the text +written in lineEdit is a part of database or not by checking the text entered with +LINES that contain the list of all the compiundsin the database. +if it is a part of database then it will proceed further else it will show error + +''' +''' +FINCTION(CREATIN_MO_FILE) +the below codes fetch the general properties of the compiund selected from +Database.py in the form of lists. +first creates the combined list 'comp_prop_list' of gen prop of all the compounds +then appended with one starting line 'package database' and end with 'end database' +and the extension will be changed to .mo file. + +''' + 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('comp_selector.ui') -df = pd.read_csv("compoundsDatabase.csv") -compound_selected = [] +#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): #super(componentSelector,self).__init__(parent) + QDialog.__init__(self,parent) - self.setupUi(self) - - self.lines = [line.rstrip('\n') for line in open('compounds.txt')] - model = QStringListModel() - model.setStringList(self.lines) - completer = QCompleter() - completer.setCaseSensitivity(Qt.CaseInsensitive) - completer.setModel(model) + self.setupUi(self) - self.lineEdit.setCompleter(completer) + 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 - - def compoundSelection(self): - comp = self.lineEdit.text() - if comp in self.lines: + return True + + #attrib: + #CAS fro CAS Number + #CompoundID for Name + #Smiles for Molecular Formula + #MolecularWeight for Molecular Weight - compound_selected.append(comp) +#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.addCompToList(comp) - a = df.loc[df['Name'] == comp] - print(a) - self.addToTable(a) - #print(compound_selected) - ''' - 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) - ''' + + 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() @@ -61,10 +158,10 @@ class componentSelector(QDialog,ui_dialog): try: rowPosition = self.tableWidget.rowCount() self.tableWidget.insertRow(rowPosition) - self.tableWidget.setItem(rowPosition , 0, QTableWidgetItem(str(a.iloc[0][0]))) - self.tableWidget.setItem(rowPosition , 1, QTableWidgetItem(str(a.iloc[0][1]))) - self.tableWidget.setItem(rowPosition , 2, QTableWidgetItem(str(a.iloc[0][2]))) - self.tableWidget.setItem(rowPosition , 3, QTableWidgetItem(str(a.iloc[0][3]))) + 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] @@ -79,7 +176,7 @@ class componentSelector(QDialog,ui_dialog): item = self.tableWidget.item(self.tableWidget.currentRow(),1).text() self.tableWidget.removeRow(self.tableWidget.currentRow()) - compound_selected.remove(item) + compound_selected.remove(item) def Show_Error(self): QMessageBox.about(self, 'Important', "Selected Compound is not Available") @@ -91,7 +188,20 @@ class componentSelector(QDialog,ui_dialog): 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() + + + + |