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gaspype
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get_species_references function to fluid_system added to show data references

This commit is contained in:
Nicolas 2025-06-02 18:05:59 +02:00
parent 14d6f5a7fb
commit a2744b7b01
2 changed files with 26 additions and 6 deletions
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20
src/gaspype/__init__.py
View File

@ -14,9 +14,9 @@ FloatArray = NDArray[NDFloat]
_T = TypeVar('_T', 'fluid', 'elements') _T = TypeVar('_T', 'fluid', 'elements')
data = pkgutil.get_data(__name__, 'data/therm_data.bin') _data = pkgutil.get_data(__name__, 'data/therm_data.bin')
assert data is not None, 'Could not load thermodynamic data' assert _data is not None, 'Could not load thermodynamic data'
species_db = db_reader(data) _species_db = db_reader(_data)
kB = 1.380649e-23 # J/K kB = 1.380649e-23 # J/K
NA = 6.02214076e23 # 1/mol NA = 6.02214076e23 # 1/mol
@ -86,10 +86,10 @@ def species(pattern: str = '*', element_names: str | list[str] = [], use_regex:
pattern = '^' + pattern + '(,.*)?$' pattern = '^' + pattern + '(,.*)?$'
if element_names == []: if element_names == []:
return [sn for sn in species_db.names if re.fullmatch(pattern, sn)] return [sn for sn in _species_db.names if re.fullmatch(pattern, sn)]
else: else:
return [ return [
s.name for s in species_db s.name for s in _species_db
if re.fullmatch(pattern, s.name) and if re.fullmatch(pattern, s.name) and
(len(elements) == 0 or set(s.composition.keys()).issubset(elements))] (len(elements) == 0 or set(s.composition.keys()).issubset(elements))]
@ -160,7 +160,7 @@ class fluid_system:
element_compositions: list[dict[str, int]] = list() element_compositions: list[dict[str, int]] = list()
for i, s in enumerate(species): for i, s in enumerate(species):
species_data = species_db.read(s) species_data = _species_db.read(s)
if not species_data: if not species_data:
raise Exception(f'Species {s} not found') raise Exception(f'Species {s} not found')
element_compositions.append(species_data.composition) element_compositions.append(species_data.composition)
@ -240,6 +240,14 @@ class fluid_system:
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 get_species_references(self) -> str:
"""Get a string with the references for all fluids of the fluid system
Returns:
String with the references
"""
return '\n'.join([f'{s:<12}: {_species_db[s].ref_string}' for s in self.species])
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__)

12
tests/test_fluid_references.py Normal file
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@ -0,0 +1,12 @@
import gaspype as gp
def test_fluid_references():
fs = gp.fluid_system('Cl, CH4, H2O, C2H6, C3H8')
reference_string = """Cl : Hf:Cox,1989. Moore,1971. Moore,1970a. Gordon,1999. [g 7/97]
CH4 : Gurvich,1991 pt1 p44 pt2 p36. [g 8/99]
H2O : Hf:Cox,1989. Woolley,1987. TRC(10/88) tuv25. [g 8/89]
C2H6 : Ethane. Pamidimukkala,1982. [g 7/00]
C3H8 : Hf:TRC(10/85) w1350. Chao,1973. [g 2/00]"""
assert reference_string == fs.get_species_references(), 'fs.get_species_references() == ' + fs.get_species_references()