def __init__(self, data_dict):
super().__init__(data_dict)
self.name = "liquid_density"
tmp = {
"min_density_fraction": (1.0 / 300000.0),
"density_increment": 10.0,
"max_volume_increment": 1.0e-4,
}
if "density_opts" in self.thermodict:
tmp.update(self.thermodict["density_opts"])
self.thermodict["density_opts"] = tmp
if self.thermodict["calculation_type"] == None:
self.thermodict["calculation_type"] = "liquid_properties"
if "xi" in data_dict:
self.thermodict["xilist"] = data_dict["xi"]
del data_dict["xi"]
if "T" in data_dict:
self.thermodict["Tlist"] = data_dict["T"]
del data_dict["T"]
if "P" in data_dict:
self.thermodict["Plist"] = data_dict["P"]
del data_dict["P"]
self.thermodict.update(data_dict)
thermo_keys = ["Plist", "xilist", "Tlist"]
self.result_keys = ["rhol", "phil"]
key_list = list(set(thermo_keys + self.result_keys))
self.thermodict.update(gtb.check_length_dict(self.thermodict,
key_list))
self.npoints = np.size(self.thermodict["Tlist"])
if "xilist" not in self.thermodict and self.Eos.number_of_components > 1:
raise ValueError("Ambiguous mixture composition. Define xi")
thermo_defaults = [
constants.standard_pressure,
np.array([[1.0] for x in range(self.npoints)]),
constants.standard_temperature,
]
self.thermodict.update(
gtb.set_defaults(self.thermodict,
thermo_keys,
thermo_defaults,
lx=self.npoints))
self.weights.update(
gtb.check_length_dict(self.weights,
self.result_keys,
lx=self.npoints))
self.weights.update(
gtb.set_defaults(self.weights, self.result_keys, 1.0))
if "Tlist" not in self.thermodict and "rhol" not in self.thermodict:
raise ImportError(
"Given liquid property data, values for T, xi, and rhol should have been provided."
)
logger.info(
"Data type 'liquid_properties' initiated with calculation_type, {}, and data types: {}.\nWeight data by: {}"
.format(
self.thermodict["calculation_type"],
", ".join(self.result_keys),
self.weights,
))
def __init__(self, data_dict):
data_dict = data_dict.copy()
super().__init__(data_dict)
self.name = "flash"
if self.thermodict["calculation_type"] == None:
logger.warning("No calculation type has been provided.")
self.thermodict["calculation_type"] = "flash"
tmp = {
"min_density_fraction": (1.0 / 300000.0),
"density_increment": 10.0,
"max_volume_increment": 1.0e-4,
}
if "density_opts" in self.thermodict:
tmp.update(self.thermodict["density_opts"])
self.thermodict["density_opts"] = tmp
if "xi" in data_dict:
self.thermodict["xilist"] = data_dict["xi"]
del data_dict["xi"]
if "xi" in self.weights:
self.weights["xilist"] = self.weights.pop("xi")
if "yi" in data_dict:
self.thermodict["yilist"] = data_dict["yi"]
del data_dict["yi"]
if "yi" in self.weights:
self.weights["yilist"] = self.weights.pop("yi")
if "T" in data_dict:
self.thermodict["Tlist"] = data_dict["T"]
del data_dict["T"]
if "P" in data_dict:
self.thermodict["Plist"] = data_dict["P"]
del data_dict["P"]
self.thermodict.update(data_dict)
thermo_keys = ["Plist", "Tlist"]
self.result_keys = ["xilist", "yilist"]
key_list = list(set(thermo_keys + self.result_keys))
self.thermodict.update(gtb.check_length_dict(self.thermodict,
key_list))
self.npoints = np.size(self.thermodict["Tlist"])
thermo_defaults = [
constants.standard_pressure, constants.standard_temperature
]
self.thermodict.update(
gtb.set_defaults(self.thermodict,
thermo_keys,
thermo_defaults,
lx=self.npoints))
self.weights.update(
gtb.check_length_dict(self.weights,
self.result_keys,
lx=self.npoints))
self.weights.update(
gtb.set_defaults(self.weights, self.result_keys, 1.0))
if "Plist" not in self.thermodict and "Tlist" not in self.thermodict:
raise ImportError(
"Given flash data, values for P and T should have been provided."
)
if "xilist" not in self.thermodict or "yilist" not in self.thermodict:
raise ImportError(
"Given flash data, mole fractions should have been provided.")
logger.info(
"Data type 'flash' initiated with calculation_type, {}, and data types: {}.\nWeight data by: {}"
.format(
self.thermodict["calculation_type"],
", ".join(self.result_keys),
self.weights,
))
def __init__(self, data_dict):
super().__init__(data_dict)
self.name = "TLVE"
self.thermodict["density_opts"] = {}
if "density_opts" in self.thermodict:
self.thermodict["density_opts"].update(
self.thermodict["density_opts"])
if "T" in data_dict:
self.thermodict["Tlist"] = data_dict["T"]
del data_dict["T"]
if "xi" in data_dict:
self.thermodict["xilist"] = data_dict["xi"]
del data_dict["xi"]
if "xi" in self.weights:
self.weights["xilist"] = self.weights.pop("xi")
if "yi" in data_dict:
self.thermodict["yilist"] = data_dict["yi"]
del data_dict["yi"]
if "yi" in self.weights:
self.weights["yilist"] = self.weights.pop("yi")
if "P" in data_dict:
self.thermodict["Plist"] = data_dict["P"]
self.thermodict["Pguess"] = data_dict["P"]
del data_dict["P"]
if "P" in self.weights:
self.weights["Plist"] = self.weights.pop("P")
self.thermodict.update(data_dict)
thermo_keys = ["Plist", "xilist", "Tlist"]
self.result_keys = ["Plist", "xilist", "yilist"]
key_list = list(set(thermo_keys + self.result_keys))
self.thermodict.update(gtb.check_length_dict(self.thermodict,
key_list))
self.npoints = np.size(self.thermodict["Tlist"])
self.thermodict.update(
gtb.set_defaults(
self.thermodict,
"Tlist",
constants.standard_temperature,
lx=self.npoints,
))
self.weights.update(
gtb.check_length_dict(self.weights,
self.result_keys,
lx=self.npoints))
self.weights.update(
gtb.set_defaults(self.weights, self.result_keys, 1.0))
if "Tlist" not in self.thermodict:
raise ImportError(
"Given TLVE data, values for T should have been provided.")
thermo_keys = ["xilist", "yilist", "Plist"]
if not any([key in self.thermodict for key in thermo_keys]):
raise ImportError(
"Given TLVE data, mole fractions and/or pressure should have been provided."
)
if self.thermodict["calculation_type"] == None:
if self.thermodict["xilist"]:
self.thermodict["calculation_type"] = "bubble_pressure"
logger.warning(
"No calculation type has been provided. Assume a calculation type of bubble_pressure"
)
elif self.thermodict["yilist"]:
self.thermodict["calculation_type"] = "dew_pressure"
logger.warning(
"No calculation type has been provided. Assume a calculation type of dew_pressure"
)
else:
raise ValueError("Unknown calculation instructions")
if self.thermodict["calculation_type"] == "bubble_pressure":
self.result_keys.remove("xilist")
del self.weights["xilist"]
elif self.thermodict["calculation_type"] == "dew_pressure":
self.result_keys.remove("yilist")
del self.weights["yilist"]
logger.info(
"Data type 'TLVE' initiated with calculation_type, {}, and data types: {}.\nWeight data by: {}"
.format(
self.thermodict["calculation_type"],
", ".join(self.result_keys),
self.weights,
))
def __init__(self, data_dict):
data_dict = data_dict.copy()
super().__init__(data_dict)
self.name = "solubility_parameter"
if self.thermodict["calculation_type"] == None:
self.thermodict["calculation_type"] = "solubility_parameter"
if "density_opts" not in self.thermodict:
self.thermodict["density_opts"] = {}
if "xi" in data_dict:
self.thermodict["xilist"] = data_dict["xi"]
del data_dict["xi"]
if "yi" in data_dict:
self.thermodict["xilist"] = data_dict["yi"]
del data_dict["yi"]
logger.info("Vapor mole fraction recorded as 'xi'")
if "T" in data_dict:
self.thermodict["Tlist"] = data_dict["T"]
del data_dict["T"]
if "P" in data_dict:
self.thermodict["Plist"] = data_dict["P"]
del data_dict["P"]
if "P" in self.weights:
self.weights["Plist"] = self.weights.pop("P")
self.thermodict.update(data_dict)
thermo_keys = ["Plist", "xilist", "Tlist"]
self.result_keys = ["rhol", "delta"]
key_list = list(set(thermo_keys + self.result_keys))
self.thermodict.update(gtb.check_length_dict(self.thermodict, key_list))
self.npoints = np.size(self.thermodict["delta"])
if "xilist" not in self.thermodict and self.Eos.number_of_components > 1:
raise ValueError("Ambiguous mixture composition. Define xi")
thermo_defaults = [
constants.standard_pressure,
np.array([[1.0] for x in range(self.npoints)]),
constants.standard_temperature,
]
self.thermodict.update(
gtb.set_defaults(
self.thermodict, thermo_keys, thermo_defaults, lx=self.npoints
)
)
self.weights.update(
gtb.check_length_dict(self.weights, self.result_keys, lx=self.npoints)
)
self.weights.update(gtb.set_defaults(self.weights, self.result_keys, 1.0))
if "Tlist" not in self.thermodict and "delta" not in self.thermodict:
raise ImportError(
"Given solubility data, value(s) for T and delta should have been provided."
)
logger.info(
"Data type 'solubility parameter' initiated with calculation_type, {}, and data types: {}.\nWeight data by: {}".format(
self.thermodict["calculation_type"],
", ".join(self.result_keys),
self.weights,
)
)
def __init__(self, data_dict):
super().__init__(data_dict)
# If required items weren't defined, set defaults
self.name = "saturation_properties"
if self.thermodict["calculation_type"] == None:
self.thermodict["calculation_type"] = "saturation_properties"
tmp = {
"min_density_fraction": (1.0 / 80000.0),
"density_increment": 10.0,
"max_volume_increment": 1.0e-4,
}
if "density_opts" in self.thermodict:
tmp.update(self.thermodict["density_opts"])
self.thermodict["density_opts"] = tmp
# Extract system data
if "xi" in data_dict:
self.thermodict["xilist"] = data_dict["xi"]
del data_dict["xi"]
if "yi" in data_dict:
self.thermodict["xilist"] = data_dict["yi"]
logger.info("Vapor mole fraction recorded as 'xi'")
del data_dict["yi"]
if "T" in data_dict:
self.thermodict["Tlist"] = data_dict["T"]
del data_dict["T"]
if "P" in data_dict:
self.thermodict["Psat"] = data_dict["P"]
del data_dict["P"]
if "P" in self.weights:
if gtb.isiterable(self.weights["P"]) and len(
self.weights["P"]) != len(self.thermodict["Psat"]):
raise ValueError(
"Array of weights for '{}' values not equal to number of experimental values given."
.format("P"))
else:
self.weights["Psat"] = self.weights.pop("P")
self.thermodict.update(data_dict)
thermo_keys = ["xilist", "Tlist"]
self.result_keys = ["rhol", "rhov", "Psat"]
key_list = list(set(thermo_keys + self.result_keys))
self.thermodict.update(gtb.check_length_dict(self.thermodict,
key_list))
for key in self.result_keys:
if key in self.thermodict:
self.npoints = np.size(self.thermodict[key])
break
if "xilist" not in self.thermodict and self.Eos.number_of_components > 1:
raise ValueError(
"Ambiguous instructions. Include xi to define intended component to obtain saturation properties"
)
thermo_defaults = [
np.array([[1.0] for x in range(self.npoints)]),
constants.standard_temperature,
]
self.thermodict.update(
gtb.set_defaults(self.thermodict,
thermo_keys,
thermo_defaults,
lx=self.npoints))
self.weights.update(
gtb.check_length_dict(self.weights,
self.result_keys,
lx=self.npoints))
self.weights.update(
gtb.set_defaults(self.weights, self.result_keys, 1.0))
if "Tlist" not in self.thermodict:
raise ImportError(
"Given saturation data, value(s) for T should have been provided."
)
tmp = ["Psat", "rhol", "rhov"]
if not any([x in self.thermodict for x in tmp]):
raise ImportError(
"Given saturation data, values for Psat, rhol, and/or rhov should have been provided."
)
logger.info(
"Data type 'saturation_properties' initiated with calculation_type, {}, and data types: {}.\nWeight data by: {}"
.format(
self.thermodict["calculation_type"],
", ".join(self.result_keys),
self.weights,
))