musica 0.12.2__cp39-cp39-manylinux_2_26_i686.manylinux_2_28_i686.whl
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- musica/CMakeLists.txt +68 -0
- musica/__init__.py +11 -0
- musica/_musica.cpython-39-i386-linux-gnu.so +0 -0
- musica/_version.py +1 -0
- musica/backend.py +41 -0
- musica/binding_common.cpp +33 -0
- musica/binding_common.hpp +7 -0
- musica/carma.cpp +911 -0
- musica/carma.py +1729 -0
- musica/constants.py +3 -0
- musica/cpu_binding.cpp +11 -0
- musica/cuda.cpp +12 -0
- musica/cuda.py +13 -0
- musica/examples/__init__.py +1 -0
- musica/examples/carma_aluminum.py +124 -0
- musica/examples/carma_sulfate.py +246 -0
- musica/examples/examples.py +165 -0
- musica/examples/sulfate_box_model.py +439 -0
- musica/examples/ts1_latin_hypercube.py +245 -0
- musica/gpu_binding.cpp +11 -0
- musica/main.py +89 -0
- musica/mechanism_configuration/__init__.py +1 -0
- musica/mechanism_configuration/aqueous_equilibrium.py +274 -0
- musica/mechanism_configuration/arrhenius.py +307 -0
- musica/mechanism_configuration/branched.py +299 -0
- musica/mechanism_configuration/condensed_phase_arrhenius.py +309 -0
- musica/mechanism_configuration/condensed_phase_photolysis.py +88 -0
- musica/mechanism_configuration/emission.py +71 -0
- musica/mechanism_configuration/first_order_loss.py +174 -0
- musica/mechanism_configuration/henrys_law.py +44 -0
- musica/mechanism_configuration/mechanism_configuration.py +234 -0
- musica/mechanism_configuration/phase.py +47 -0
- musica/mechanism_configuration/photolysis.py +88 -0
- musica/mechanism_configuration/reactions.py +73 -0
- musica/mechanism_configuration/simpol_phase_transfer.py +217 -0
- musica/mechanism_configuration/species.py +91 -0
- musica/mechanism_configuration/surface.py +94 -0
- musica/mechanism_configuration/ternary_chemical_activation.py +352 -0
- musica/mechanism_configuration/troe.py +352 -0
- musica/mechanism_configuration/tunneling.py +250 -0
- musica/mechanism_configuration/user_defined.py +88 -0
- musica/mechanism_configuration/utils.py +10 -0
- musica/mechanism_configuration/wet_deposition.py +52 -0
- musica/mechanism_configuration.cpp +607 -0
- musica/musica.cpp +201 -0
- musica/test/examples/v1/full_configuration/full_configuration.json +466 -0
- musica/test/examples/v1/full_configuration/full_configuration.yaml +295 -0
- musica/test/integration/test_analytical.py +324 -0
- musica/test/integration/test_carma.py +227 -0
- musica/test/integration/test_carma_aluminum.py +12 -0
- musica/test/integration/test_carma_sulfate.py +17 -0
- musica/test/integration/test_chapman.py +139 -0
- musica/test/integration/test_sulfate_box_model.py +34 -0
- musica/test/integration/test_tuvx.py +62 -0
- musica/test/unit/test_parser.py +64 -0
- musica/test/unit/test_serializer.py +69 -0
- musica/test/unit/test_state.py +325 -0
- musica/test/unit/test_util_full_mechanism.py +698 -0
- musica/tools/prepare_build_environment_linux.sh +32 -0
- musica/tools/prepare_build_environment_macos.sh +1 -0
- musica/tools/repair_wheel_gpu.sh +40 -0
- musica/tuvx.cpp +93 -0
- musica/tuvx.py +199 -0
- musica/types.py +407 -0
- musica-0.12.2.dist-info/METADATA +473 -0
- musica-0.12.2.dist-info/RECORD +70 -0
- musica-0.12.2.dist-info/WHEEL +6 -0
- musica-0.12.2.dist-info/entry_points.txt +3 -0
- musica-0.12.2.dist-info/licenses/AUTHORS.md +59 -0
- musica-0.12.2.dist-info/licenses/LICENSE +201 -0
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from .utils import _add_other_properties
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from .reactions import ReactionComponentSerializer
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from .species import Species
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from .phase import Phase
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from typing import Optional, Any, Dict, List, Union, Tuple
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from .. import backend
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_backend = backend.get_backend()
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_Emission = _backend._mechanism_configuration._Emission
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_ReactionComponent = _backend._mechanism_configuration._ReactionComponent
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class Emission(_Emission):
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"""
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A class representing an emission reaction rate constant.
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Attributes:
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name (str): The name of the emission reaction rate constant.
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scaling_factor (float): The scaling factor for the emission rate constant.
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products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the reaction.
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gas_phase (Phase): The gas phase in which the reaction occurs.
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other_properties (Dict[str, Any]): A dictionary of other properties of the emission reaction rate constant.
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"""
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def __init__(
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self,
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name: Optional[str] = None,
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scaling_factor: Optional[float] = None,
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products: Optional[List[Union[Species, Tuple[float, Species]]]] = None,
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gas_phase: Optional[Phase] = None,
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other_properties: Optional[Dict[str, Any]] = None,
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):
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"""
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Initializes the Emission object with the given parameters.
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Args:
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name (str): The name of the emission reaction rate constant.
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scaling_factor (float): The scaling factor for the emission rate constant.
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products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the reaction.
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gas_phase (Phase): The gas phase in which the reaction occurs.
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other_properties (Dict[str, Any]): A dictionary of other properties of the emission reaction rate constant.
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"""
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super().__init__()
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self.name = name if name is not None else self.name
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self.scaling_factor = scaling_factor if scaling_factor is not None else self.scaling_factor
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self.products = (
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[
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(
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_ReactionComponent(p.name)
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if isinstance(p, Species)
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else _ReactionComponent(p[1].name, p[0])
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)
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for p in products
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]
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if products is not None
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else self.products
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)
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self.gas_phase = gas_phase.name if gas_phase is not None else self.gas_phase
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self.other_properties = other_properties if other_properties is not None else self.other_properties
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@staticmethod
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def serialize(instance) -> Dict:
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serialize_dict = {
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"type": "EMISSION",
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"name": instance.name,
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"scaling factor": instance.scaling_factor,
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"products": ReactionComponentSerializer.serialize_list_reaction_components(instance.products),
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"gas phase": instance.gas_phase,
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}
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_add_other_properties(serialize_dict, instance.other_properties)
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return serialize_dict
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from .utils import _add_other_properties
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from .reactions import ReactionComponentSerializer
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from .species import Species
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from .phase import Phase
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from typing import Optional, Any, Dict, List, Union, Tuple
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from .. import backend
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_backend = backend.get_backend()
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_FirstOrderLoss = _backend._mechanism_configuration._FirstOrderLoss
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_ReactionComponent = _backend._mechanism_configuration._ReactionComponent
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ReactionType = _backend._mechanism_configuration._ReactionType
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class FirstOrderLoss:
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"""
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A class representing a first-order loss reaction rate constant.
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Attributes:
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name (str): The name of the first-order loss reaction rate constant.
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scaling_factor (float): The scaling factor for the first-order loss rate constant.
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reactants (List[Union[Species, Tuple[float, Species]]]): A list of reactants involved in the reaction.
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gas_phase (Phase): The gas phase in which the reaction occurs.
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other_properties (Dict[str, Any]): A dictionary of other properties of the first-order loss reaction rate constant.
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"""
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def __init__(
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self,
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name: Optional[str] = None,
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scaling_factor: Optional[float] = None,
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reactants: Optional[List[Union[Species,
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Tuple[float, Species]]]] = None,
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gas_phase: Optional[Phase] = None,
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other_properties: Optional[Dict[str, Any]] = None,
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):
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"""
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Initializes the FirstOrderLoss object with the given parameters.
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Args:
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name (str): The name of the first-order loss reaction rate constant.
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scaling_factor (float): The scaling factor for the first-order loss rate constant.
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reactants (List[Union[Species, Tuple[float, Species]]]): A list of reactants involved in the reaction.
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gas_phase (Phase): The gas phase in which the reaction occurs.
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other_properties (Dict[str, Any]): A dictionary of other properties of the first-order loss reaction rate constant.
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"""
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# Create the internal C++ instance
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self._instance = _FirstOrderLoss()
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# Set properties if provided
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if name is not None:
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self.name = name
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if scaling_factor is not None:
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self.scaling_factor = scaling_factor
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if reactants is not None:
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self.reactants = reactants
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if gas_phase is not None:
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self.gas_phase = gas_phase
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if other_properties is not None:
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self.other_properties = other_properties
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@property
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def name(self) -> str:
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"""Get the name."""
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return self._instance.name
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@name.setter
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def name(self, value: str):
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"""Set the name."""
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self._instance.name = value
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@property
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def scaling_factor(self) -> float:
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"""Get the scaling factor."""
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return self._instance.scaling_factor
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@scaling_factor.setter
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def scaling_factor(self, value: float):
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"""Set the scaling factor."""
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self._instance.scaling_factor = value
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@property
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def reactants(self) -> List[Union[Species, Tuple[float, Species]]]:
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"""Get the reactants as Python objects."""
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# Convert from C++ _ReactionComponent objects to Python Species objects
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result = []
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for rc in self._instance.reactants:
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if hasattr(rc, 'coefficient') and rc.coefficient != 1.0:
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# Create a tuple with coefficient and species
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species = Species(name=rc.species_name)
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result.append((rc.coefficient, species))
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else:
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# Just the species
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species = Species(name=rc.species_name)
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result.append(species)
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return result
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@reactants.setter
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def reactants(self, value: List[Union[Species, Tuple[float, Species]]]):
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"""Set the reactants, converting from Python to C++ objects."""
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cpp_reactants = []
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for r in value:
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if isinstance(r, Species):
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cpp_reactants.append(_ReactionComponent(r.name))
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elif isinstance(r, tuple) and len(r) == 2:
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coefficient, species = r
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cpp_reactants.append(_ReactionComponent(species.name, coefficient))
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else:
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raise ValueError(f"Invalid reactant format: {r}")
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self._instance.reactants = cpp_reactants
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@property
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def gas_phase(self) -> str:
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"""Get the gas phase name."""
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return self._instance.gas_phase
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@gas_phase.setter
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def gas_phase(self, value: Union[Phase, str]):
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"""Set the gas phase."""
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if isinstance(value, Phase):
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self._instance.gas_phase = value.name
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else:
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self._instance.gas_phase = value
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@property
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def other_properties(self) -> Dict[str, Any]:
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"""Get the other properties."""
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return self._instance.other_properties
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@other_properties.setter
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def other_properties(self, value: Dict[str, Any]):
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"""Set the other properties."""
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self._instance.other_properties = value
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@property
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def type(self):
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"""Get the reaction type."""
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return ReactionType.FirstOrderLoss
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def serialize(self) -> Dict:
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"""
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Serialize the FirstOrderLoss object to a dictionary using only Python-visible data.
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Returns:
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Dict: A dictionary representation of the FirstOrderLoss object.
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"""
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serialize_dict = {
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"type": "FIRST_ORDER_LOSS",
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"name": self.name,
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"scaling factor": self.scaling_factor,
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"reactants": ReactionComponentSerializer.serialize_list_reaction_components(self._instance.reactants),
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"gas phase": self.gas_phase,
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}
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_add_other_properties(serialize_dict, self.other_properties)
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return _remove_empty_keys(serialize_dict)
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@staticmethod
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def serialize_static(instance) -> Dict:
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"""
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Static serialize method for compatibility with C++ _FirstOrderLoss objects.
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Args:
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instance: The _FirstOrderLoss instance to serialize.
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Returns:
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Dict: A dictionary representation of the FirstOrderLoss object.
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"""
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serialize_dict = {
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"type": "FIRST_ORDER_LOSS",
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"name": instance.name,
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"scaling factor": instance.scaling_factor,
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"reactants": ReactionComponentSerializer.serialize_list_reaction_components(instance.reactants),
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"gas phase": instance.gas_phase,
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}
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_add_other_properties(serialize_dict, instance.other_properties)
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return serialize_dict
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from typing import Optional, Any, Dict, Union, Tuple
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from .. import backend
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from .phase import Phase
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from .species import Species
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from .utils import _add_other_properties
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_backend = backend.get_backend()
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_HenrysLaw = _backend._mechanism_configuration._HenrysLaw
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_ReactionComponent = _backend._mechanism_configuration._ReactionComponent
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class HenrysLaw(_HenrysLaw):
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"""
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A class representing a Henry's law reaction rate constant.
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Attributes:
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name (str): The name of the Henry's law reaction rate constant.
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other_properties (Dict[str, Any]): A dictionary of other properties of the Henry's law reaction rate constant.
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"""
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def __init__(
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self,
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name: Optional[str] = None,
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other_properties: Optional[Dict[str, Any]] = None,
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):
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"""
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Initializes the HenrysLaw object with the given parameters.
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Args:
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name (str): The name of the Henry's law reaction rate constant.
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other_properties (Dict[str, Any]): A dictionary of other properties of the Henry's law reaction rate constant.
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"""
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super().__init__()
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self.name = name if name is not None else self.name
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self.other_properties = other_properties if other_properties is not None else self.other_properties
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@staticmethod
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def serialize(instance) -> Dict:
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serialize_dict = {
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"type": "HL_PHASE_TRANSFER",
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"name": instance.name,
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}
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_add_other_properties(serialize_dict, instance.other_properties)
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return serialize_dict
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# Copyright (C) 2025 University Corporation for Atmospheric Research
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# SPDX-License-Identifier: Apache-2.0
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#
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# This file is part of the musica Python package.
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# For more information, see the LICENSE file in the top-level directory of this distribution.
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from .reactions import Reactions, ReactionType
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from .user_defined import UserDefined, _UserDefined
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from .simpol_phase_transfer import SimpolPhaseTransfer, _SimpolPhaseTransfer
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from .henrys_law import HenrysLaw, _HenrysLaw
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from .wet_deposition import WetDeposition, _WetDeposition
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from .aqueous_equilibrium import AqueousEquilibrium, _AqueousEquilibrium
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from .first_order_loss import FirstOrderLoss, _FirstOrderLoss
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from .emission import Emission, _Emission
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from .condensed_phase_photolysis import CondensedPhasePhotolysis, _CondensedPhasePhotolysis
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from .photolysis import Photolysis, _Photolysis
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from .surface import Surface, _Surface
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from .tunneling import Tunneling, _Tunneling
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from .branched import Branched, _Branched
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from .troe import Troe, _Troe
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from .ternary_chemical_activation import TernaryChemicalActivation, _TernaryChemicalActivation
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from .condensed_phase_arrhenius import CondensedPhaseArrhenius, _CondensedPhaseArrhenius
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from .arrhenius import Arrhenius, _Arrhenius
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from .phase import Phase
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from .species import Species
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import os
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import json
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import yaml
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from typing import Optional, Any, Dict, List
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from .. import backend
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_backend = backend.get_backend()
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_mc = _backend._mechanism_configuration
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_Mechanism = _mc._Mechanism
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_Version = _mc._Version
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_Parser = _mc._Parser
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class Version(_Version):
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"""
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A class representing the version of the mechanism.
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"""
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class Mechanism(_Mechanism):
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"""
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A class representing a chemical mechanism.
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Attributes:
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name (str): The name of the mechanism.
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reactions (List[Reaction]): A list of reactions in the mechanism.
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species (List[Species]): A list of species in the mechanism.
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phases (List[Phase]): A list of phases in the mechanism.
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version (Version): The version of the mechanism.
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"""
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def __init__(
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self,
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name: Optional[str] = None,
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reactions: Optional[List[Any]] = None,
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species: Optional[List[Species]] = None,
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phases: Optional[List[Phase]] = None,
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version: Optional[Version] = None,
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):
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"""
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Initializes the Mechanism object with the given parameters.
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Args:
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name (str): The name of the mechanism.
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reactions (List[]): A list of reactions in the mechanism.
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species (List[Species]): A list of species in the mechanism.
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phases (List[Phase]): A list of phases in the mechanism.
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version (Version): The version of the mechanism.
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+
"""
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super().__init__()
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self.name = name
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self.species = species if species is not None else []
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self.phases = phases if phases is not None else []
|
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+
self.reactions = Reactions(
|
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reactions=reactions if reactions is not None else [])
|
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+
self.version = version if version is not None else Version()
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+
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+
def to_dict(self) -> Dict:
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species_list = []
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for species in self.species:
|
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species_list.append(Species.serialize(species))
|
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+
|
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|
+
phases_list = []
|
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for phase in self.phases:
|
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|
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phases_list.append(Phase.serialize(phase))
|
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+
|
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91
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+
reactions_list = []
|
|
92
|
+
for reaction in self.reactions:
|
|
93
|
+
if isinstance(reaction, _Arrhenius):
|
|
94
|
+
# Handle C++ _Arrhenius objects with static serialize call
|
|
95
|
+
reactions_list.append(Arrhenius.serialize_static(reaction))
|
|
96
|
+
elif isinstance(reaction, Arrhenius):
|
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97
|
+
# Handle Python Arrhenius objects with instance serialize call
|
|
98
|
+
reactions_list.append(reaction.serialize())
|
|
99
|
+
elif isinstance(reaction, _Branched):
|
|
100
|
+
# Handle C++ _Branched objects with static serialize call
|
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+
reactions_list.append(Branched.serialize_static(reaction))
|
|
102
|
+
elif isinstance(reaction, Branched):
|
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103
|
+
# Handle Python Branched objects with instance serialize call
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+
reactions_list.append(reaction.serialize())
|
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105
|
+
elif isinstance(reaction, (_CondensedPhaseArrhenius, CondensedPhaseArrhenius)):
|
|
106
|
+
reactions_list.append(
|
|
107
|
+
CondensedPhaseArrhenius.serialize_static(reaction))
|
|
108
|
+
elif isinstance(reaction, (_CondensedPhasePhotolysis, CondensedPhasePhotolysis)):
|
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109
|
+
reactions_list.append(
|
|
110
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+
CondensedPhasePhotolysis.serialize(reaction))
|
|
111
|
+
elif isinstance(reaction, (_Emission, Emission)):
|
|
112
|
+
reactions_list.append(Emission.serialize(reaction))
|
|
113
|
+
elif isinstance(reaction, _FirstOrderLoss):
|
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114
|
+
# Handle C++ _FirstOrderLoss objects with static serialize call
|
|
115
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+
reactions_list.append(FirstOrderLoss.serialize_static(reaction))
|
|
116
|
+
elif isinstance(reaction, FirstOrderLoss):
|
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117
|
+
# Handle Python FirstOrderLoss objects with instance serialize call
|
|
118
|
+
reactions_list.append(reaction.serialize())
|
|
119
|
+
elif isinstance(reaction, _SimpolPhaseTransfer):
|
|
120
|
+
# Handle C++ _SimpolPhaseTransfer objects with static serialize call
|
|
121
|
+
reactions_list.append(
|
|
122
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+
SimpolPhaseTransfer.serialize_static(reaction))
|
|
123
|
+
elif isinstance(reaction, SimpolPhaseTransfer):
|
|
124
|
+
# Handle Python SimpolPhaseTransfer objects with instance serialize call
|
|
125
|
+
reactions_list.append(reaction.serialize())
|
|
126
|
+
elif isinstance(reaction, _AqueousEquilibrium):
|
|
127
|
+
# Handle C++ _AqueousEquilibrium objects with static serialize call
|
|
128
|
+
reactions_list.append(
|
|
129
|
+
AqueousEquilibrium.serialize_static(reaction))
|
|
130
|
+
elif isinstance(reaction, AqueousEquilibrium):
|
|
131
|
+
# Handle Python AqueousEquilibrium objects with instance serialize call
|
|
132
|
+
reactions_list.append(reaction.serialize())
|
|
133
|
+
elif isinstance(reaction, (_WetDeposition, WetDeposition)):
|
|
134
|
+
reactions_list.append(WetDeposition.serialize(reaction))
|
|
135
|
+
elif isinstance(reaction, (_HenrysLaw, HenrysLaw)):
|
|
136
|
+
reactions_list.append(HenrysLaw.serialize(reaction))
|
|
137
|
+
elif isinstance(reaction, (_Photolysis, Photolysis)):
|
|
138
|
+
reactions_list.append(Photolysis.serialize(reaction))
|
|
139
|
+
elif isinstance(reaction, (_Surface, Surface)):
|
|
140
|
+
reactions_list.append(Surface.serialize(reaction))
|
|
141
|
+
elif isinstance(reaction, _Troe):
|
|
142
|
+
# Handle C++ _Troe objects with static serialize call
|
|
143
|
+
reactions_list.append(Troe.serialize_static(reaction))
|
|
144
|
+
elif isinstance(reaction, Troe):
|
|
145
|
+
# Handle Python Troe objects with instance serialize call
|
|
146
|
+
reactions_list.append(reaction.serialize())
|
|
147
|
+
elif isinstance(reaction, _TernaryChemicalActivation):
|
|
148
|
+
# Handle C++ _TernaryChemicalActivation objects with static serialize call
|
|
149
|
+
reactions_list.append(TernaryChemicalActivation.serialize_static(reaction))
|
|
150
|
+
elif isinstance(reaction, TernaryChemicalActivation):
|
|
151
|
+
# Handle Python TernaryChemicalActivation objects with instance serialize call
|
|
152
|
+
reactions_list.append(reaction.serialize())
|
|
153
|
+
elif isinstance(reaction, _Tunneling):
|
|
154
|
+
# Handle C++ _Tunneling objects with static serialize call
|
|
155
|
+
reactions_list.append(Tunneling.serialize_static(reaction))
|
|
156
|
+
elif isinstance(reaction, Tunneling):
|
|
157
|
+
# Handle Python Tunneling objects with instance serialize call
|
|
158
|
+
reactions_list.append(reaction.serialize())
|
|
159
|
+
elif isinstance(reaction, (_UserDefined, UserDefined)):
|
|
160
|
+
reactions_list.append(UserDefined.serialize(reaction))
|
|
161
|
+
else:
|
|
162
|
+
raise TypeError(
|
|
163
|
+
f'Reaction type {type(reaction)} is not supported for export.')
|
|
164
|
+
|
|
165
|
+
return {
|
|
166
|
+
"name": self.name,
|
|
167
|
+
"reactions": reactions_list,
|
|
168
|
+
"species": species_list,
|
|
169
|
+
"phases": phases_list,
|
|
170
|
+
"version": self.version.to_string(),
|
|
171
|
+
}
|
|
172
|
+
|
|
173
|
+
def export(self, file_path: str) -> None:
|
|
174
|
+
MechanismSerializer.serialize(self, file_path)
|
|
175
|
+
|
|
176
|
+
|
|
177
|
+
class Parser(_Parser):
|
|
178
|
+
"""
|
|
179
|
+
A class for parsing a chemical mechanism.
|
|
180
|
+
"""
|
|
181
|
+
|
|
182
|
+
|
|
183
|
+
class MechanismSerializer():
|
|
184
|
+
"""
|
|
185
|
+
A class for exporting a chemical mechanism.
|
|
186
|
+
"""
|
|
187
|
+
|
|
188
|
+
@staticmethod
|
|
189
|
+
def _convert_cpp_mechanism_to_python(cpp_mechanism: Any) -> Mechanism:
|
|
190
|
+
"""
|
|
191
|
+
Convert a C++ _Mechanism object to a Python Mechanism object.
|
|
192
|
+
"""
|
|
193
|
+
reactions_list = []
|
|
194
|
+
for reaction in cpp_mechanism.reactions:
|
|
195
|
+
reactions_list.append(reaction)
|
|
196
|
+
|
|
197
|
+
python_mechanism = Mechanism(
|
|
198
|
+
name=cpp_mechanism.name,
|
|
199
|
+
reactions=reactions_list,
|
|
200
|
+
species=list(cpp_mechanism.species),
|
|
201
|
+
phases=list(cpp_mechanism.phases),
|
|
202
|
+
version=Version() if cpp_mechanism.version is None else cpp_mechanism.version
|
|
203
|
+
)
|
|
204
|
+
|
|
205
|
+
return python_mechanism
|
|
206
|
+
|
|
207
|
+
@staticmethod
|
|
208
|
+
def serialize(mechanism: Mechanism, file_path: str = "./mechanism.json") -> None:
|
|
209
|
+
if not isinstance(mechanism, (Mechanism, _Mechanism)):
|
|
210
|
+
raise TypeError(f"Object {mechanism} is not of type Mechanism.")
|
|
211
|
+
|
|
212
|
+
directory, file = os.path.split(file_path)
|
|
213
|
+
if directory:
|
|
214
|
+
os.makedirs(directory, exist_ok=True)
|
|
215
|
+
|
|
216
|
+
if isinstance(mechanism, _Mechanism) and not isinstance(mechanism, Mechanism):
|
|
217
|
+
mechanism = MechanismSerializer._convert_cpp_mechanism_to_python(
|
|
218
|
+
mechanism)
|
|
219
|
+
|
|
220
|
+
# Now we can use the standard to_dict method
|
|
221
|
+
dictionary = mechanism.to_dict()
|
|
222
|
+
|
|
223
|
+
_, file_ext = os.path.splitext(file)
|
|
224
|
+
file_ext = file_ext.lower()
|
|
225
|
+
if file_ext in ['.yaml', '.yml']:
|
|
226
|
+
with open(file_path, 'w') as file:
|
|
227
|
+
yaml.dump(dictionary, file)
|
|
228
|
+
elif '.json' == file_ext:
|
|
229
|
+
json_str = json.dumps(dictionary, indent=4)
|
|
230
|
+
with open(file_path, 'w') as file:
|
|
231
|
+
file.write(json_str)
|
|
232
|
+
else:
|
|
233
|
+
raise ValueError(
|
|
234
|
+
'Allowable write formats are .json, .yaml, and .yml')
|
|
@@ -0,0 +1,47 @@
|
|
|
1
|
+
from typing import Optional, Any, Dict, List
|
|
2
|
+
from .. import backend
|
|
3
|
+
from .species import Species
|
|
4
|
+
from .utils import _add_other_properties, _remove_empty_keys
|
|
5
|
+
|
|
6
|
+
_backend = backend.get_backend()
|
|
7
|
+
_Phase = _backend._mechanism_configuration._Phase
|
|
8
|
+
|
|
9
|
+
|
|
10
|
+
class Phase(_Phase):
|
|
11
|
+
"""
|
|
12
|
+
A class representing a phase in a chemical mechanism.
|
|
13
|
+
|
|
14
|
+
Attributes:
|
|
15
|
+
name (str): The name of the phase.
|
|
16
|
+
species (List[Species]): A list of species in the phase.
|
|
17
|
+
other_properties (Dict[str, Any]): A dictionary of other properties of the phase.
|
|
18
|
+
"""
|
|
19
|
+
|
|
20
|
+
def __init__(
|
|
21
|
+
self,
|
|
22
|
+
name: Optional[str] = None,
|
|
23
|
+
species: Optional[List[Species]] = None,
|
|
24
|
+
other_properties: Optional[Dict[str, Any]] = None,
|
|
25
|
+
):
|
|
26
|
+
"""
|
|
27
|
+
Initializes the Phase object with the given parameters.
|
|
28
|
+
|
|
29
|
+
Args:
|
|
30
|
+
name (str): The name of the phase.
|
|
31
|
+
species (List[Species]): A list of species in the phase.
|
|
32
|
+
other_properties (Dict[str, Any]): A dictionary of other properties of the phase.
|
|
33
|
+
"""
|
|
34
|
+
super().__init__()
|
|
35
|
+
self.name = name if name is not None else self.name
|
|
36
|
+
self.species = [
|
|
37
|
+
s.name for s in species] if species is not None else self.species
|
|
38
|
+
self.other_properties = other_properties if other_properties is not None else self.other_properties
|
|
39
|
+
|
|
40
|
+
@staticmethod
|
|
41
|
+
def serialize(instance):
|
|
42
|
+
serialize_dict = {
|
|
43
|
+
"name": instance.name,
|
|
44
|
+
"species": instance.species,
|
|
45
|
+
}
|
|
46
|
+
_add_other_properties(serialize_dict, instance.other_properties)
|
|
47
|
+
return _remove_empty_keys(serialize_dict)
|
|
@@ -0,0 +1,88 @@
|
|
|
1
|
+
from .utils import _add_other_properties
|
|
2
|
+
from .reactions import ReactionComponentSerializer
|
|
3
|
+
from .species import Species
|
|
4
|
+
from .phase import Phase
|
|
5
|
+
from typing import Optional, Any, Dict, List, Union, Tuple
|
|
6
|
+
from .. import backend
|
|
7
|
+
|
|
8
|
+
_backend = backend.get_backend()
|
|
9
|
+
_Photolysis = _backend._mechanism_configuration._Photolysis
|
|
10
|
+
_ReactionComponent = _backend._mechanism_configuration._ReactionComponent
|
|
11
|
+
|
|
12
|
+
|
|
13
|
+
class Photolysis(_Photolysis):
|
|
14
|
+
"""
|
|
15
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+
A class representing a photolysis reaction rate constant.
|
|
16
|
+
|
|
17
|
+
Attributes:
|
|
18
|
+
name (str): The name of the photolysis reaction rate constant.
|
|
19
|
+
scaling_factor (float): The scaling factor for the photolysis rate constant.
|
|
20
|
+
reactants (List[Union[Species, Tuple[float, Species]]]): A list of reactants involved in the reaction.
|
|
21
|
+
products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the reaction.
|
|
22
|
+
gas_phase (Phase): The gas phase in which the reaction occurs.
|
|
23
|
+
other_properties (Dict[str, Any]): A dictionary of other properties of the photolysis reaction rate constant.
|
|
24
|
+
"""
|
|
25
|
+
|
|
26
|
+
def __init__(
|
|
27
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+
self,
|
|
28
|
+
name: Optional[str] = None,
|
|
29
|
+
scaling_factor: Optional[float] = None,
|
|
30
|
+
reactants: Optional[List[Union[Species,
|
|
31
|
+
Tuple[float, Species]]]] = None,
|
|
32
|
+
products: Optional[List[Union[Species, Tuple[float, Species]]]] = None,
|
|
33
|
+
gas_phase: Optional[Phase] = None,
|
|
34
|
+
other_properties: Optional[Dict[str, Any]] = None,
|
|
35
|
+
):
|
|
36
|
+
"""
|
|
37
|
+
Initializes the Photolysis object with the given parameters.
|
|
38
|
+
|
|
39
|
+
Args:
|
|
40
|
+
name (str): The name of the photolysis reaction rate constant.
|
|
41
|
+
scaling_factor (float): The scaling factor for the photolysis rate constant.
|
|
42
|
+
reactants (List[Union[Species, Tuple[float, Species]]]): A list of reactants involved in the reaction.
|
|
43
|
+
products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the reaction.
|
|
44
|
+
gas_phase (Phase): The gas phase in which the reaction occurs.
|
|
45
|
+
other_properties (Dict[str, Any]): A dictionary of other properties of the photolysis reaction rate constant.
|
|
46
|
+
"""
|
|
47
|
+
super().__init__()
|
|
48
|
+
self.name = name if name is not None else self.name
|
|
49
|
+
self.scaling_factor = scaling_factor if scaling_factor is not None else self.scaling_factor
|
|
50
|
+
self.reactants = (
|
|
51
|
+
[
|
|
52
|
+
(
|
|
53
|
+
_ReactionComponent(r.name)
|
|
54
|
+
if isinstance(r, Species)
|
|
55
|
+
else _ReactionComponent(r[1].name, r[0])
|
|
56
|
+
)
|
|
57
|
+
for r in reactants
|
|
58
|
+
]
|
|
59
|
+
if reactants is not None
|
|
60
|
+
else self.reactants
|
|
61
|
+
)
|
|
62
|
+
self.products = (
|
|
63
|
+
[
|
|
64
|
+
(
|
|
65
|
+
_ReactionComponent(p.name)
|
|
66
|
+
if isinstance(p, Species)
|
|
67
|
+
else _ReactionComponent(p[1].name, p[0])
|
|
68
|
+
)
|
|
69
|
+
for p in products
|
|
70
|
+
]
|
|
71
|
+
if products is not None
|
|
72
|
+
else self.products
|
|
73
|
+
)
|
|
74
|
+
self.gas_phase = gas_phase.name if gas_phase is not None else self.gas_phase
|
|
75
|
+
self.other_properties = other_properties if other_properties is not None else self.other_properties
|
|
76
|
+
|
|
77
|
+
@staticmethod
|
|
78
|
+
def serialize(instance) -> Dict:
|
|
79
|
+
serialize_dict = {
|
|
80
|
+
"type": "PHOTOLYSIS",
|
|
81
|
+
"name": instance.name,
|
|
82
|
+
"scaling factor": instance.scaling_factor,
|
|
83
|
+
"reactants": ReactionComponentSerializer.serialize_list_reaction_components(instance.reactants),
|
|
84
|
+
"products": ReactionComponentSerializer.serialize_list_reaction_components(instance.products),
|
|
85
|
+
"gas phase": instance.gas_phase,
|
|
86
|
+
}
|
|
87
|
+
_add_other_properties(serialize_dict, instance.other_properties)
|
|
88
|
+
return serialize_dict
|