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Change the error messages

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Léo Gaspard 2019-05-09 14:23:29 +02:00
parent 92a00d2e59
commit 5efb06e67d
1 changed files with 6 additions and 6 deletions
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12
crystal_met.py
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@ -439,7 +439,7 @@ def symmetry(coord,atoms,charges, operations): #Find symmetry elements in the co
toDel.append(index) toDel.append(index)
elif da < distance(t,b) and distance(t,b) < DA: elif da < distance(t,b) and distance(t,b) < DA:
print("Error : This atom should not be there",distance(t,d),t,d,a,charges[index]) print("Error : This atom should not be there",distance(t,d),t,d,a,charges[index])
print("Are you sure about the xOz symmetry operation ?") print("Are you sure about the yOz symmetry operation ?")
break break
if 'C2z' in operations: if 'C2z' in operations:
if distance(t,c) <= da: if distance(t,c) <= da:
@ -450,7 +450,7 @@ def symmetry(coord,atoms,charges, operations): #Find symmetry elements in the co
toDel.append(index) toDel.append(index)
elif da < distance(t,c) and distance(t,c) < DA: elif da < distance(t,c) and distance(t,c) < DA:
print("Error : This atom should not be there",distance(t,d),t,d,a,charges[index]) print("Error : This atom should not be there",distance(t,d),t,d,a,charges[index])
print("Are you sure about the xOz symmetry operation ?") print("Are you sure about the C2z symmetry operation ?")
break break
if 'xOy' in operations: if 'xOy' in operations:
if distance(t,e) <= da: if distance(t,e) <= da:
@ -461,7 +461,7 @@ def symmetry(coord,atoms,charges, operations): #Find symmetry elements in the co
toDel.append(index) toDel.append(index)
elif da < distance(t,e) and distance(t,e) < DA: elif da < distance(t,e) and distance(t,e) < DA:
print("Error : This atom should not be there",distance(t,d),t,d,a,charges[index]) print("Error : This atom should not be there",distance(t,d),t,d,a,charges[index])
print("Are you sure about the xOz symmetry operation ?") print("Are you sure about the xOy symmetry operation ?")
break break
if 'C2y' in operations: if 'C2y' in operations:
if distance(t,f) <= da: if distance(t,f) <= da:
@ -472,7 +472,7 @@ def symmetry(coord,atoms,charges, operations): #Find symmetry elements in the co
toDel.append(index) toDel.append(index)
elif da < distance(t,f) and distance(t,f) < DA: elif da < distance(t,f) and distance(t,f) < DA:
print("Error : This atom should not be there",distance(t,d),t,d,a,charges[index]) print("Error : This atom should not be there",distance(t,d),t,d,a,charges[index])
print("Are you sure about the xOz symmetry operation ?") print("Are you sure about the C2y symmetry operation ?")
break break
if 'C2x' in operations: if 'C2x' in operations:
if distance(t,g) <= da: if distance(t,g) <= da:
@ -483,7 +483,7 @@ def symmetry(coord,atoms,charges, operations): #Find symmetry elements in the co
toDel.append(index) toDel.append(index)
elif da < distance(t,g) and distance(t,g) < DA: elif da < distance(t,g) and distance(t,g) < DA:
print("Error : This atom should not be there",distance(t,d),t,d,a,charges[index]) print("Error : This atom should not be there",distance(t,d),t,d,a,charges[index])
print("Are you sure about the xOz symmetry operation ?") print("Are you sure about the C2x symmetry operation ?")
break break
if 'i' in operations: if 'i' in operations:
if distance(t,h) <= da: if distance(t,h) <= da:
@ -494,7 +494,7 @@ def symmetry(coord,atoms,charges, operations): #Find symmetry elements in the co
toDel.append(index) toDel.append(index)
elif da < distance(t,h) and distance(t,h) < DA: elif da < distance(t,h) and distance(t,h) < DA:
print("Error : This atom should not be there",distance(t,d),t,d,a,charges[index]) print("Error : This atom should not be there",distance(t,d),t,d,a,charges[index])
print("Are you sure about the xOz symmetry operation ?") print("Are you sure about the i symmetry operation ?")
break break
now = datetime.datetime.now() now = datetime.datetime.now()
printProgressBar(start,now,progress,total,prefix='Treating Symmetry',length=50,decimals=3) printProgressBar(start,now,progress,total,prefix='Treating Symmetry',length=50,decimals=3)