def WALLTIME(self, val):
hhmmss = str(val).split(":")
# If given in seconds, not HH:MM:SS
if len(hhmmss) == 1 and utilities.is_number(val):
self.__WALLTIME = int(float(val) // 1)
elif len(hhmmss) == 3:
isn = True
for v in hhmmss:
if not (utilities.is_number(v)):
isn = False
if isn:
self.__WALLTIME = val
else:
errorMessage = (
"Wrong format for walltime: {}. Must be in seconds"
"or HH:MM:SS.".format(val))
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "GLOBAL",
"Variable": "WALLTIME",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
else:
errorMessage = ("Wrong format for walltime: {}. Must be in seconds"
"or HH:MM:SS.".format(val))
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "GLOBAL",
"Variable": "WALLTIME",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def FFT_POOL_SCRATCH_LIMIT(self, val):
if utilities.is_number(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "GLOBAL",
"Variable": "FFT_POOL_SCRATCH_LIMIT",
"Success": True,
"Previous": self.__FFT_POOL_SCRATCH_LIMIT,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__FFT_POOL_SCRATCH_LIMIT = val
else:
errorMessage = (
"FFT_POOL_SCRATCH_LIMIT must be a number. You passed {}".
format(val))
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "GLOBAL",
"Variable": "FFTW_POOL_SCRATCH_LIMIT",
"Success": False,
"Previous": self.__FFTW_POOL_SCRATCH_LIMIT,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "GLOBAL",
"Variable": "EXTENDED_FFTW_POOL_SCRATCH_LIMIT",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def SIGMA(self, val):
if utilities.is_number(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "LENNARD-JONES",
"Variable": "SIGMA",
"Success": True,
"Previous": self.__SIGMA,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__SIGMA = val
else:
errorMessage = "SIGMA must be a number."
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "LENNARD-JONES",
"Variable": "SIGMA",
"Success": False,
"Previous": self.__EPSILON,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "LENNARD-JONES",
"Variable": "SIGMA",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def THETA0(self, val):
if utilities.is_number(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "BEND",
"Variable": "THETA0",
"Success": True,
"Previous": self.__THETA0,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__THETA0 = val
else:
errorMessage = "THETA0 must be a number."
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "BEND",
"Variable": "THETA0",
"Success": False,
"Previous": self.__THETA0,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "BEND",
"Variable": "THETA0",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def PMSWAP(self, val):
if val is None or utilities.is_number(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "MOVE_PROBABILITIES",
"Variable": "PMSWAP",
"Success": True,
"Previous": self.__PMSWAP,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__PMSWAP = val
else:
errorMessage = "Invalid option for PMSWAP: {}. Should be a number.".format(
val)
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "MOVE_PROBABILITIES",
"Variable": "PMSWAP",
"Success": False,
"Previous": self.__PMSWAP,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "MOVE_PROBABILITIES",
"Variable": "PMSWAP",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def TIMECON(self, val):
if utilities.is_number(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "BAROSTAT",
"Variable": "TIMECON",
"Success": True,
"Previous": self.__TIMECON,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__TIMECON = val
else:
errorMessage = "PRESSURE must be a number."
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "BAROSTAT",
"Variable": "TIMECON",
"Success": False,
"Previous": self.__TIMECON,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "BAROSTAT",
"Variable": "TIMECON",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def _validate_timestep(val, errorLog=[]):
if utilities.is_number(val) or (val is None):
return val
else:
errorMessage = "MD TIMESTEP must be a number."
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "MD",
"Variable": "TIMESTEP",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_KBS32(val, errorLog=[]):
if utilities.is_number(val) or (val is None):
return val
else:
errorMessage = "KBS32 should be a number."
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "BEND",
"Variable": "KBS32",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_THETA0(val, errorLog=[]):
if utilities.is_number(val) or (val is None):
return val
else:
errorMessage = "THETA0 should be number"
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "THETA0",
"Variable": "KIND",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_SIGMA(val, errorLog=[]):
if utilities.is_number(val) or (val is None):
return val
else:
errorMessage = "SIGMA should be a number."
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "LENNARD-JONES",
"Variable": "SIGMA",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_timecon(val, errorLog=[]):
if utilities.is_number(val) or (val is None):
return val
else:
errorMessage = "BAROSTAT TIMECON must be a number."
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "BAROSTAT",
"Variable": "TIMECON",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_temperature(val, errorLog=[]):
if utilities.is_number(val) or (val is None):
return val
else:
errorMessage = "MD TEMPERATURE must be a number. You provided {}".format(
val)
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "MD",
"Variable": "TEMPERATURE",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_PMTRANS(val, errorLog=[]):
if utilities.is_number(val) or (val is None):
return val
else:
errorMessage = "Invalid option for PMTRANS: {}. Must be a number.".format(
val)
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "MOVE_PROBABILITIES",
"Variable": "PMTRANS",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_RMCLTRANS(val, errorLog=[]):
if val is None or utilities.is_number(val):
return val
else:
errorMessage = "Invalid option for RMCLTRANS: {}. Must be an number.".format(
val)
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "BOX_DISPLACEMENTS",
"Variable": "RMCLTRANS",
"ErrorMessage": errorMessage,
})
raise TypeError
def RMCLTRANS(self, val):
if val is None or utilities.is_number(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "BOX_DISPLACEMENTS",
"Variable": "RMCLTRANS",
"Success": True,
"Previous": self.__RMCLTRANS,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__RMCLTRANS = val
else:
errorMessage = (
"Invalid option for RMCLTRANS: {}. It should be a number.".
format(val))
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "BOX_DISPLACEMENTS",
"Variable": "RMCLTRANS",
"Success": False,
"Previous": self.__RMCLTRANS,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "BOX_DISPLACEMENTS",
"Variable": "RMCLTRANS",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def PMCLUS_BOX(self, val):
if utilities.is_number(val) or val is None:
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "BOX_PROBABILITIES",
"Variable": "PMCLUS_BOX",
"Success": True,
"Previous": self.__PMCLUS_BOX,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__PMCLUS_BOX = val
else:
errorMessage = (
"Invalid option for PMCLUS_BOX: {}. Should be a number.".
format(val))
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "BOX_PROBABILITIES",
"Variable": "PMCLUS_BOX",
"Success": False,
"Previous": self.__PMCLUS_BOX,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "BOX_PROBABILITIES",
"Variable": "PMCLUS_BOX",
"ErrorMessage": errorMessage,
"Location": self.__location,
})