Updated component selector with multiple databases

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()
+        
+ 
 
 
+    
+