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gaspype
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Docstrings updated: types for properties and solver description added

This commit is contained in:
Nicolas Kruse 2025-06-06 10:11:54 +02:00
parent b158a86852
commit 9fc5ea2dc1
1 changed files with 31 additions and 22 deletions
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47
src/gaspype/__init__.py
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@ -29,7 +29,7 @@ p_atm = 101325 # Pa
_epsy = 1e-18 _epsy = 1e-18
def lookup(prop_array: FloatArray, def _lookup(prop_array: FloatArray,
temperature: FloatArray | float, temperature: FloatArray | float,
t_offset: float) -> FloatArray: t_offset: float) -> FloatArray:
"""linear interpolates values from the given prop_array """linear interpolates values from the given prop_array
@ -58,8 +58,8 @@ def species(pattern: str = '*', element_names: str | list[str] = [], use_regex:
Args: Args:
pattern: Optional filter for specific molecules pattern: Optional filter for specific molecules
Placeholder characters: Placeholder characters:
# A number including non written ones: 'C#H#' matches 'CH4' # A number including non written ones: 'C#H#' matches 'CH4';
$ Arbitrary element name $ Arbitrary element name;
* Any sequence of characters * Any sequence of characters
element_names: element_names:
restrict results to species that contain only the specified elements. restrict results to species that contain only the specified elements.
@ -95,7 +95,17 @@ def species(pattern: str = '*', element_names: str | list[str] = [], use_regex:
def set_solver(solver: Literal['gibs minimization', 'system of equations']) -> None: def set_solver(solver: Literal['gibs minimization', 'system of equations']) -> None:
"""Select a solver for chemical equilibrium. """
Select a solver for chemical equilibrium.
Solvers:
- **system of equations** (default): Finds the root for a system of
equations covering a minimal set of equilibrium equations and elemental balance.
The minimal set of equilibrium equations is derived by SVD using the null_space
implementation of scipy.
- **gibs minimization**: Minimizes the total Gibbs Enthalpy while keeping
the elemental composition constant using the SLSQP implementation of scipy
Args: Args:
solver: Name of the solver solver: Name of the solver
@ -127,10 +137,10 @@ class fluid_system:
Attributes: Attributes:
species_names (list[str]): List of selected species in the fluid_system species_names (list[str]): List of selected species in the fluid_system
array_molar_mass: Array of the molar masses of the species in the fluid_system array_molar_mass (FloatArray): Array of the molar masses of the species in the fluid_system
array_element_composition: Array of the element composition of the species in the fluid_system. array_element_composition (FloatArray): Array of the element composition of the species in the fluid_system.
Dimension is: (number of species, number of elements) Dimension is: (number of species, number of elements)
array_atomic_mass: Array of the atomic masses of the elements in the fluid_system array_atomic_mass (FloatArray): Array of the atomic masses of the elements in the fluid_system
""" """
def __init__(self, species: list[str] | str, t_min: int = 250, t_max: int = 2000): def __init__(self, species: list[str] | str, t_min: int = 250, t_max: int = 2000):
@ -202,7 +212,7 @@ class fluid_system:
Returns: Returns:
Array with the enthalpies of each specie in J/mol Array with the enthalpies of each specie in J/mol
""" """
return lookup(self._h_array, t, self._t_offset) return _lookup(self._h_array, t, self._t_offset)
def get_species_s(self, t: float | FloatArray) -> FloatArray: def get_species_s(self, t: float | FloatArray) -> FloatArray:
"""Get the molar entropies for all species in the fluid system """Get the molar entropies for all species in the fluid system
@ -213,7 +223,7 @@ class fluid_system:
Returns: Returns:
Array with the entropies of each specie in J/mol/K Array with the entropies of each specie in J/mol/K
""" """
return lookup(self._s_array, t, self._t_offset) return _lookup(self._s_array, t, self._t_offset)
def get_species_cp(self, t: float | FloatArray) -> FloatArray: def get_species_cp(self, t: float | FloatArray) -> FloatArray:
"""Get the isobaric molar heat capacity for all species in the fluid system """Get the isobaric molar heat capacity for all species in the fluid system
@ -224,7 +234,7 @@ class fluid_system:
Returns: Returns:
Array with the heat capacities of each specie in J/mol/K Array with the heat capacities of each specie in J/mol/K
""" """
return lookup(self._cp_array, t, self._t_offset) return _lookup(self._cp_array, t, self._t_offset)
# def get_species_g(self, t: float | NDArray[_Float]) -> NDArray[_Float]: # def get_species_g(self, t: float | NDArray[_Float]) -> NDArray[_Float]:
# return lookup(self._g_array, t, self._t_offset) # return lookup(self._g_array, t, self._t_offset)
@ -239,7 +249,7 @@ class fluid_system:
Returns: Returns:
Array of gibbs free energy divided by RT (dimensionless) Array of gibbs free energy divided by RT (dimensionless)
""" """
return lookup(self._g_rt_array, t, self._t_offset) return _lookup(self._g_rt_array, t, self._t_offset)
def __add__(self, other: 'fluid_system') -> 'fluid_system': def __add__(self, other: 'fluid_system') -> 'fluid_system':
assert isinstance(other, self.__class__) assert isinstance(other, self.__class__)
@ -255,13 +265,12 @@ class fluid:
one or more species. one or more species.
Attributes: Attributes:
fs: Reference to the fluid_system used for this fluid species (list[str]): List of species names in the associated fluid_system
species: List of species names in the associated fluid_system array_composition (FloatArray): Array of the molar amounts of the species in the fluid
array_composition: Array of the molar amounts of the species in the fluid array_element_composition (FloatArray): Array of the element composition in the fluid
array_element_composition: Array of the element composition in the fluid array_fractions (FloatArray): Array of the molar fractions of the species in the fluid
array_fractions: Array of the molar fractions of the species in the fluid total (FloatArray | float): Array of the sums of the molar amount of all species
total: Array of the sums of the molar amount of all species fs (fluid_system): Reference to the fluid_system used for this fluid
fs: Reference to the fluid_system used for this fluid
""" """
__array_priority__ = 100 __array_priority__ = 100
@ -598,7 +607,7 @@ class elements:
"""Represent a fluid by composition of elements. """Represent a fluid by composition of elements.
Attributes: Attributes:
array_element_composition: Array of the element composition array_element_composition (FloatArray): Array of the element composition
""" """
__array_priority__ = 100 __array_priority__ = 100