def LEGENDRE(self, val):
if utilities.is_string(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "BEND",
"Variable": "LEGENDRE",
"Success": True,
"Previous": self.__LEGENDRE,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__LEGENDRE = val
else:
errorMessage = "LEGENDRE must be a string (of numbers)."
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "BEND",
"Variable": "LEGENDRE",
"Success": False,
"Previous": self.__LEGENDRE,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "BEND",
"Variable": "LEGENDRE",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def KIND(self, val):
if utilities.is_string(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "BOND",
"Variable": "KIND",
"Success": True,
"Previous": self.__KIND,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__KIND = val
else:
errorMessage = "KIND must be a string ."
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "BOND",
"Variable": "KIND",
"Success": False,
"Previous": self.__KIND,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "BOND",
"Variable": "KIND",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def ATOMS(self, val):
if utilities.is_string(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "BEND",
"Variable": "ATOMS",
"Success": True,
"Previous": self.__ATOMS,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__ATOMS = val
else:
errorMessage = "ATOMS must be a string containing the name of the atoms in the bend angle separated by spaces."
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "BEND",
"Variable": "ATOMS",
"Success": False,
"Previous": self.__ATOMS,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "BEND",
"Variable": "ATOMS",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def ATOM(self, val):
if utilities.is_string(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "CHARGE",
"Variable": "ATOM",
"Success": True,
"Previous": self.__ATOM,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__ATOM = val
else:
errorMessage = "ATOM must be a string containing the name of the atom."
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "CHARGE",
"Variable": "ATOM",
"Success": False,
"Previous": self.__ATOM,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "CHARGE",
"Variable": "ATOM",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def PARM_FILE_NAME(self, val):
if utilities.is_string(val) or (val is None):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "FORCEFIELD",
"Variable": "PARM_FILE_NAME",
"Success": True,
"Previous": self.__PARM_FILE_NAME,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__PARM_FILE_NAME = val
else:
errorMessage = "Invalid option for PARM_FILE_NAME. It should be a string."
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "FORCEFIELD",
"Variable": "PARM_FILE_NAME",
"Success": False,
"Previous": self.__PARM_FILE_NAME,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "FORCEFIELD",
"Variable": "PARM_FILE_NAME",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def _validate_LEGENDRE(val, errorLog=[]):
if utilities.is_string(val) or (val is None):
return val
else:
errorMessage = "LEGENDRE should be string"
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "BEND",
"Variable": "LEGENDRE",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_ATOMS(val, errorLog=[]):
if utilities.is_string(val) or (val is None):
return val
else:
errorMessage = "ATOMS should be a string containing atom names"
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "BEND",
"Variable": "ATOMS",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_PARM_FILE_NAME(val, errorLog=[]):
if utilities.is_string(val) or (val is None):
return val
else:
errorMessage = "PARM_FILE_NAME must be string."
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "FORCEFIELD",
"Variable": "PARM_FILE_NAME",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_CONN_FILE_NAME(val, errorLog=[]):
if utilities.is_string(val) or (val is None):
return val
else:
errorMessage = (
"Invalid option for CONN_FILE_NAME: {}. Should be a string".format(
val))
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "MOLECULE",
"Variable": "CONN_FILE_NAME",
"ErrorMessage": errorMessage,
})
raise TypeError
def CONN_FILE_NAME(self, val):
if utilities.is_string(val) or val is None:
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "MOLECULE",
"Variable": "CONN_FILE_NAME",
"Success": True,
"Previous": self.__CONN_FILE_NAME,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__CONN_FILE_NAME = val
else:
errorMessage = (
"Invalid option for CONN_FILE_NAME: {}. Should be a string.".
format(val))
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "MOLECULE",
"Variable": "CONN_FILE_NAME",
"Success": False,
"Previous": self.__CONN_FILE_NAME,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "MOLECULE",
"Variable": "CONN_FILE_NAME",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
