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, })