Coverage for backend/django/core/auxiliary/methods/custom_property_packages/add_compound_to_package.py: 60%

1from ...models.CustomPropertyPackage import CustomPropertyPackage, CustomPropertyPackageProperty, CustomPropertyPackagePropertyEnum, Kappa, CustomCompound 

2 

3def add_compound_to_property_package(package: CustomPropertyPackage, compound: CustomCompound): 

4 """ 

5 We need to make sure every pair benzene-toluene, toluene-benzene, benzene-benzene, toluene-toluene has a kappa entry. 

6 We assume that all existing ones are set up correctly, and just add the missing ones. 

7 """ 

8 

9 

10 # add the kappas 

11 kappas :list[Kappa] = [] 

12 for compound2 in package.compounds.all(): 12 ↛ 13line 12 didn't jump to line 13 because the loop on line 12 never started

13 kappas.append(Kappa( 

14 flowsheet=package.flowsheet, 

15 package=package, 

16 compound1=compound, 

17 compound2=compound2, 

18 )) 

19 # and add the inverse 

20 kappas.append(Kappa( 

21 flowsheet=package.flowsheet, 

22 package=package, 

23 compound1=compound2, 

24 compound2=compound, 

25 )) 

26 

27 # and add the self interaction kappa 

28 kappas.append(Kappa( 

29 flowsheet=package.flowsheet, 

30 package=package, 

31 compound1=compound, 

32 compound2=compound, 

33 )) 

34 

35 package.compounds.add(compound) 

36 

37 Kappa.objects.bulk_create(kappas) 

38 

39def remove_compound_from_property_package(package: CustomPropertyPackage, compound: CustomCompound): 

40 """ 

41 We need to remove all the kappas that involve this compound. 

42 Note that this does not remove the compound from the flowsheet, it can be used elsewhere. 

43 """ 

44 

45 Kappa.objects.filter( 

46 package=package, 

47 compound1=compound 

48 ).delete() 

49 

50 Kappa.objects.filter( 

51 package=package, 

52 compound2=compound 

53 ).delete() 

54 

55 package.compounds.remove(compound) 

56