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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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53
src/gaspype/__init__.py
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@ -29,9 +29,9 @@ 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
Args: Args:
@ -58,9 +58,9 @@ 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.
The elements can be supplied as list of strings or as comma separated string. The elements can be supplied as list of strings or as comma separated string.
@ -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