musica 0.11.1.4__cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl → 0.12.0__cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl

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Files changed (39) hide show
  1. musica/_musica.cpython-311-i386-linux-gnu.so +0 -0
  2. musica/_version.py +1 -1
  3. musica/constants.py +3 -0
  4. musica/mechanism_configuration/__init__.py +1 -0
  5. musica/mechanism_configuration/aqueous_equilibrium.py +101 -0
  6. musica/mechanism_configuration/arrhenius.py +121 -0
  7. musica/mechanism_configuration/branched.py +116 -0
  8. musica/mechanism_configuration/condensed_phase_arrhenius.py +116 -0
  9. musica/mechanism_configuration/condensed_phase_photolysis.py +91 -0
  10. musica/mechanism_configuration/emission.py +67 -0
  11. musica/mechanism_configuration/first_order_loss.py +67 -0
  12. musica/mechanism_configuration/henrys_law.py +85 -0
  13. musica/mechanism_configuration/mechanism_configuration.py +161 -0
  14. musica/mechanism_configuration/phase.py +43 -0
  15. musica/mechanism_configuration/photolysis.py +83 -0
  16. musica/mechanism_configuration/reactions.py +61 -0
  17. musica/mechanism_configuration/simpol_phase_transfer.py +88 -0
  18. musica/mechanism_configuration/species.py +72 -0
  19. musica/mechanism_configuration/surface.py +89 -0
  20. musica/mechanism_configuration/troe.py +137 -0
  21. musica/mechanism_configuration/tunneling.py +103 -0
  22. musica/mechanism_configuration/user_defined.py +83 -0
  23. musica/mechanism_configuration/utils.py +10 -0
  24. musica/mechanism_configuration/wet_deposition.py +49 -0
  25. musica/mechanism_configuration.cpp +0 -1
  26. musica/test/examples/v1/full_configuration/full_configuration.json +30 -15
  27. musica/test/examples/v1/full_configuration/full_configuration.yaml +16 -1
  28. musica/test/test_analytical.py +1 -1
  29. musica/test/test_parser.py +3 -639
  30. musica/test/test_serializer.py +69 -0
  31. musica/test/test_util_full_mechanism.py +668 -0
  32. musica/types.py +1 -4
  33. {musica-0.11.1.4.dist-info → musica-0.12.0.dist-info}/METADATA +61 -46
  34. musica-0.12.0.dist-info/RECORD +57 -0
  35. musica-0.12.0.dist-info/licenses/AUTHORS.md +59 -0
  36. musica/mechanism_configuration.py +0 -1291
  37. musica-0.11.1.4.dist-info/RECORD +0 -33
  38. {musica-0.11.1.4.dist-info → musica-0.12.0.dist-info}/WHEEL +0 -0
  39. {musica-0.11.1.4.dist-info → musica-0.12.0.dist-info}/licenses/LICENSE +0 -0
musica/_version.py CHANGED
@@ -1 +1 @@
1
- version = "0.11.1.4"
1
+ version = "0.12.0"
musica/constants.py ADDED
@@ -0,0 +1,3 @@
1
+ AVOGADRO = 6.02214076e23 # mol^-1
2
+ BOLTZMANN = 1.380649e-23 # J K^-1
3
+ GAS_CONSTANT = AVOGADRO * BOLTZMANN # J K^-1 mol^-1
@@ -0,0 +1 @@
1
+ from .mechanism_configuration import *
@@ -0,0 +1,101 @@
1
+ from typing import Optional, Any, Dict, List, Union, Tuple
2
+ from musica import _AqueousEquilibrium, _ReactionComponent
3
+ from .phase import Phase
4
+ from .species import Species
5
+ from .reactions import ReactionComponentSerializer
6
+ from .utils import _add_other_properties, _remove_empty_keys
7
+
8
+
9
+ class AqueousEquilibrium(_AqueousEquilibrium):
10
+ """
11
+ A class representing an aqueous equilibrium reaction rate constant.
12
+
13
+ Attributes:
14
+ name (str): The name of the aqueous equilibrium reaction rate constant.
15
+ gas_phase (Phase): The gas phase in which the reaction occurs.
16
+ aerosol_phase (Phase): The aerosol phase in which the reaction occurs.
17
+ aerosol_phase_water (Species): The water species in the aerosol phase.
18
+ reactants (List[Union[Species, Tuple[float, Species]]]): A list of reactants involved in the reaction.
19
+ products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the reaction.
20
+ A (float): Pre-exponential factor [(mol m-3)^(n-1)s-1].
21
+ C (float): Exponential term [K-1].
22
+ k_reverse (float): Reverse rate constant [(mol m-3)^(n-1)s-1].
23
+ other_properties (Dict[str, Any]): A dictionary of other properties of the aqueous equilibrium reaction rate constant.
24
+ """
25
+
26
+ def __init__(
27
+ self,
28
+ name: Optional[str] = None,
29
+ aerosol_phase: Optional[Phase] = None,
30
+ aerosol_phase_water: Optional[Species] = None,
31
+ reactants: Optional[List[Union[Species, Tuple[float, Species]]]] = None,
32
+ products: Optional[List[Union[Species, Tuple[float, Species]]]] = None,
33
+ A: Optional[float] = None,
34
+ C: Optional[float] = None,
35
+ k_reverse: Optional[float] = None,
36
+ other_properties: Optional[Dict[str, Any]] = None,
37
+ ):
38
+ """
39
+ Initializes the AqueousEquilibrium object with the given parameters.
40
+
41
+ Args:
42
+ name (str): The name of the aqueous equilibrium reaction rate constant.
43
+ aerosol_phase (Phase): The aerosol phase in which the reaction occurs.
44
+ aerosol_phase_water (Species): The water species in the aerosol phase.
45
+ reactants (List[Union[Species, Tuple[float, Species]]]): A list of reactants involved in the reaction.
46
+ products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the reaction.
47
+ A (float): Pre-exponential factor [(mol m-3)^(n-1)s-1].
48
+ C (float): Exponential term [K-1].
49
+ k_reverse (float): Reverse rate constant [(mol m-3)^(n-1)s-1].
50
+ other_properties (Dict[str, Any]): A dictionary of other properties of the aqueous equilibrium reaction rate constant.
51
+ """
52
+ super().__init__()
53
+ self.name = name if name is not None else self.name
54
+ self.aerosol_phase = aerosol_phase.name if aerosol_phase is not None else self.aerosol_phase
55
+ self.aerosol_phase_water = (
56
+ aerosol_phase_water.name if aerosol_phase_water is not None else self.aerosol_phase_water
57
+ )
58
+ self.reactants = (
59
+ [
60
+ (
61
+ _ReactionComponent(r.name)
62
+ if isinstance(r, Species)
63
+ else _ReactionComponent(r[1].name, r[0])
64
+ )
65
+ for r in reactants
66
+ ]
67
+ if reactants is not None
68
+ else self.reactants
69
+ )
70
+ self.products = (
71
+ [
72
+ (
73
+ _ReactionComponent(p.name)
74
+ if isinstance(p, Species)
75
+ else _ReactionComponent(p[1].name, p[0])
76
+ )
77
+ for p in products
78
+ ]
79
+ if products is not None
80
+ else self.products
81
+ )
82
+ self.A = A if A is not None else self.A
83
+ self.C = C if C is not None else self.C
84
+ self.k_reverse = k_reverse if k_reverse is not None else self.k_reverse
85
+ self.other_properties = other_properties if other_properties is not None else self.other_properties
86
+
87
+ @staticmethod
88
+ def serialize(instance) -> Dict:
89
+ serialize_dict = {
90
+ "type": "AQUEOUS_EQUILIBRIUM",
91
+ "name": instance.name,
92
+ "aerosol phase": instance.aerosol_phase,
93
+ "aerosol-phase water": instance.aerosol_phase_water,
94
+ "reactants": ReactionComponentSerializer.serialize_list_reaction_components(instance.reactants),
95
+ "products": ReactionComponentSerializer.serialize_list_reaction_components(instance.products),
96
+ "A": instance.A,
97
+ "C": instance.C,
98
+ "k_reverse": instance.k_reverse,
99
+ }
100
+ _add_other_properties(serialize_dict, instance.other_properties)
101
+ return _remove_empty_keys(serialize_dict)
@@ -0,0 +1,121 @@
1
+ from typing import Optional, Any, Dict, List, Union, Tuple
2
+ from musica import _Arrhenius, _ReactionComponent
3
+ from .phase import Phase
4
+ from .species import Species
5
+ from .reactions import ReactionComponentSerializer
6
+ from .utils import _add_other_properties, _remove_empty_keys
7
+ from musica.constants import BOLTZMANN
8
+
9
+
10
+ class Arrhenius(_Arrhenius):
11
+ """
12
+ A class representing an Arrhenius rate constant.
13
+
14
+ k = A * exp( C / T ) * ( T / D )^B * exp( 1 - E * P )
15
+
16
+ where:
17
+ k = rate constant
18
+ A = pre-exponential factor [(mol m-3)^(n-1)s-1]
19
+ B = temperature exponent [unitless]
20
+ C = exponential term [K-1]
21
+ D = reference temperature [K]
22
+ E = pressure scaling term [Pa-1]
23
+ T = temperature [K]
24
+ P = pressure [Pa]
25
+ n = number of reactants
26
+
27
+ Attributes:
28
+ name (str): The name of the Arrhenius rate constant.
29
+ A (float): Pre-exponential factor [(mol m-3)^(n-1)s-1] where n is the number of reactants.
30
+ B (float): Temperature exponent [unitless].
31
+ C (float): Exponential term [K-1].
32
+ D (float): Reference Temperature [K].
33
+ E (float): Pressure scaling term [Pa-1].
34
+ reactants (List[Union[Species, Tuple[float, Species]]]): A list of reactants involved in the reaction.
35
+ products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the reaction.
36
+ gas_phase (Phase): The gas phase in which the reaction occurs.
37
+ other_properties (Dict[str, Any]): A dictionary of other properties of the Arrhenius rate constant.
38
+ """
39
+
40
+ def __init__(
41
+ self,
42
+ name: Optional[str] = None,
43
+ A: Optional[float] = None,
44
+ B: Optional[float] = None,
45
+ C: Optional[float] = None,
46
+ Ea: Optional[float] = None,
47
+ D: Optional[float] = None,
48
+ E: Optional[float] = None,
49
+ reactants: Optional[List[Union[Species, Tuple[float, Species]]]] = None,
50
+ products: Optional[List[Union[Species, Tuple[float, Species]]]] = None,
51
+ gas_phase: Optional[Phase] = None,
52
+ other_properties: Optional[Dict[str, Any]] = None,
53
+ ):
54
+ """
55
+ Initializes the Arrhenius object with the given parameters.
56
+
57
+ Args:
58
+ name (str): The name of the Arrhenius rate constant.
59
+ A (float): Pre-exponential factor [(mol m-3)^(n-1)s-1] where n is the number of reactants.
60
+ B (float): Temperature exponent [unitless].
61
+ C (float): Exponential term [K-1].
62
+ Ea (float): Activation energy [J molecule-1].
63
+ D (float): Reference Temperature [K].
64
+ E (float): Pressure scaling term [Pa-1].
65
+ reactants (List[Union[Species, Tuple[float, Species]]]): A list of reactants involved in the reaction.
66
+ products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the reaction.
67
+ gas_phase (Phase): The gas phase in which the reaction occurs.
68
+ other_properties (Dict[str, Any]): A dictionary of other properties of the Arrhenius rate constant.
69
+ """
70
+ super().__init__()
71
+ self.name = name if name is not None else self.name
72
+ self.A = A if A is not None else self.A
73
+ self.B = B if B is not None else self.B
74
+ if C is not None and Ea is not None:
75
+ raise ValueError("Cannot specify both C and Ea.")
76
+ self.C = -Ea / BOLTZMANN if Ea is not None else C if C is not None else self.C
77
+ self.D = D if D is not None else self.D
78
+ self.E = E if E is not None else self.E
79
+ self.reactants = (
80
+ [
81
+ (
82
+ _ReactionComponent(r.name)
83
+ if isinstance(r, Species)
84
+ else _ReactionComponent(r[1].name, r[0])
85
+ )
86
+ for r in reactants
87
+ ]
88
+ if reactants is not None
89
+ else self.reactants
90
+ )
91
+ self.products = (
92
+ [
93
+ (
94
+ _ReactionComponent(p.name)
95
+ if isinstance(p, Species)
96
+ else _ReactionComponent(p[1].name, p[0])
97
+ )
98
+ for p in products
99
+ ]
100
+ if products is not None
101
+ else self.products
102
+ )
103
+ self.gas_phase = gas_phase.name if gas_phase is not None else self.gas_phase
104
+ self.other_properties = other_properties if other_properties is not None else self.other_properties
105
+
106
+ @staticmethod
107
+ def serialize(instance) -> Dict:
108
+ serialize_dict = {
109
+ "type": "ARRHENIUS",
110
+ "name": instance.name,
111
+ "A": instance.A,
112
+ "B": instance.B,
113
+ "C": instance.C,
114
+ "D": instance.D,
115
+ "E": instance.E,
116
+ "reactants": ReactionComponentSerializer.serialize_list_reaction_components(instance.reactants),
117
+ "products": ReactionComponentSerializer.serialize_list_reaction_components(instance.products),
118
+ "gas phase": instance.gas_phase,
119
+ }
120
+ _add_other_properties(serialize_dict, instance.other_properties)
121
+ return _remove_empty_keys(serialize_dict)
@@ -0,0 +1,116 @@
1
+ from typing import Optional, Any, Dict, List, Union, Tuple
2
+ from musica import _Branched, _ReactionComponent
3
+ from .phase import Phase
4
+ from .species import Species
5
+ from .reactions import ReactionComponentSerializer
6
+ from .utils import _add_other_properties, _remove_empty_keys
7
+
8
+
9
+ class Branched(_Branched):
10
+ """
11
+ A class representing a branched reaction rate constant.
12
+
13
+ (TODO: get details from MusicBox)
14
+
15
+ Attributes:
16
+ name (str): The name of the branched reaction rate constant.
17
+ X (float): Pre-exponential branching factor [(mol m-3)^-(n-1)s-1].
18
+ Y (float): Exponential branching factor [K-1].
19
+ a0 (float): Z parameter [unitless].
20
+ n (float): A parameter [unitless].
21
+ reactants (List[Union[Species, Tuple[float, Species]]]): A list of reactants involved in the reaction.
22
+ nitrate_products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the nitrate branch.
23
+ alkoxy_products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the alkoxy branch.
24
+ gas_phase (Phase): The gas phase in which the reaction occurs.
25
+ other_properties (Dict[str, Any]): A dictionary of other properties of the branched reaction rate constant.
26
+ """
27
+
28
+ def __init__(
29
+ self,
30
+ name: Optional[str] = None,
31
+ X: Optional[float] = None,
32
+ Y: Optional[float] = None,
33
+ a0: Optional[float] = None,
34
+ n: Optional[float] = None,
35
+ reactants: Optional[List[Union[Species, Tuple[float, Species]]]] = None,
36
+ nitrate_products: Optional[List[Union[Species, Tuple[float, Species]]]] = None,
37
+ alkoxy_products: Optional[List[Union[Species, Tuple[float, Species]]]] = None,
38
+ gas_phase: Optional[Phase] = None,
39
+ other_properties: Optional[Dict[str, Any]] = None,
40
+ ):
41
+ """
42
+ Initializes the Branched object with the given parameters.
43
+
44
+ Args:
45
+ name (str): The name of the branched reaction rate constant.
46
+ X (float): Pre-exponential branching factor [(mol m-3)^-(n-1)s-1].
47
+ Y (float): Exponential branching factor [K-1].
48
+ a0 (float): Z parameter [unitless].
49
+ n (float): A parameter [unitless].
50
+ reactants (List[Union[Species, Tuple[float, Species]]]): A list of reactants involved in the reaction.
51
+ nitrate_products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the nitrate branch.
52
+ alkoxy_products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the alkoxy branch.
53
+ gas_phase (Phase): The gas phase in which the reaction occurs.
54
+ other_properties (Dict[str, Any]): A dictionary of other properties of the branched reaction rate constant.
55
+ """
56
+ super().__init__()
57
+ self.name = name if name is not None else self.name
58
+ self.X = X if X is not None else self.X
59
+ self.Y = Y if Y is not None else self.Y
60
+ self.a0 = a0 if a0 is not None else self.a0
61
+ self.n = n if n is not None else self.n
62
+ self.reactants = (
63
+ [
64
+ (
65
+ _ReactionComponent(r.name)
66
+ if isinstance(r, Species)
67
+ else _ReactionComponent(r[1].name, r[0])
68
+ )
69
+ for r in reactants
70
+ ]
71
+ if reactants is not None
72
+ else self.reactants
73
+ )
74
+ self.nitrate_products = (
75
+ [
76
+ (
77
+ _ReactionComponent(p.name)
78
+ if isinstance(p, Species)
79
+ else _ReactionComponent(p[1].name, p[0])
80
+ )
81
+ for p in nitrate_products
82
+ ]
83
+ if nitrate_products is not None
84
+ else self.nitrate_products
85
+ )
86
+ self.alkoxy_products = (
87
+ [
88
+ (
89
+ _ReactionComponent(p.name)
90
+ if isinstance(p, Species)
91
+ else _ReactionComponent(p[1].name, p[0])
92
+ )
93
+ for p in alkoxy_products
94
+ ]
95
+ if alkoxy_products is not None
96
+ else self.alkoxy_products
97
+ )
98
+ self.gas_phase = gas_phase.name if gas_phase is not None else self.gas_phase
99
+ self.other_properties = other_properties if other_properties is not None else self.other_properties
100
+
101
+ @staticmethod
102
+ def serialize(instance) -> Dict:
103
+ serialize_dict = {
104
+ "type": "BRANCHED_NO_RO2",
105
+ "name": instance.name,
106
+ "X": instance.X,
107
+ "Y": instance.Y,
108
+ "a0": instance.a0,
109
+ "n": instance.n,
110
+ "reactants": ReactionComponentSerializer.serialize_list_reaction_components(instance.reactants),
111
+ "nitrate products": ReactionComponentSerializer.serialize_list_reaction_components(instance.nitrate_products),
112
+ "alkoxy products": ReactionComponentSerializer.serialize_list_reaction_components(instance.alkoxy_products),
113
+ "gas phase": instance.gas_phase,
114
+ }
115
+ _add_other_properties(serialize_dict, instance.other_properties)
116
+ return _remove_empty_keys(serialize_dict)
@@ -0,0 +1,116 @@
1
+ from typing import Optional, Any, Dict, List, Union, Tuple
2
+ from musica import _CondensedPhaseArrhenius, _ReactionComponent
3
+ from .phase import Phase
4
+ from .species import Species
5
+ from .reactions import ReactionComponentSerializer
6
+ from .utils import _add_other_properties, _remove_empty_keys
7
+ from musica.constants import BOLTZMANN
8
+
9
+
10
+ class CondensedPhaseArrhenius(_CondensedPhaseArrhenius):
11
+ """
12
+ A class representing a condensed phase Arrhenius rate constant.
13
+
14
+ Attributes:
15
+ name (str): The name of the condensed phase Arrhenius rate constant.
16
+ A (float): Pre-exponential factor [(mol m-3)^(n-1)s-1].
17
+ B (float): Temperature exponent [unitless].
18
+ C (float): Exponential term [K-1].
19
+ Ea (float): Activation energy [J molecule-1].
20
+ D (float): Reference Temperature [K].
21
+ E (float): Pressure scaling term [Pa-1].
22
+ reactants (List[Union[Species, Tuple[float, Species]]]): A list of reactants involved in the reaction.
23
+ products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the reaction.
24
+ aerosol_phase (Phase): The aerosol phase in which the reaction occurs.
25
+ aerosol_phase_water (Species): The water species in the aerosol phase.
26
+ other_properties (Dict[str, Any]): A dictionary of other properties of the condensed phase Arrhenius rate constant.
27
+ """
28
+
29
+ def __init__(
30
+ self,
31
+ name: Optional[str] = None,
32
+ A: Optional[float] = None,
33
+ B: Optional[float] = None,
34
+ C: Optional[float] = None,
35
+ Ea: Optional[float] = None,
36
+ D: Optional[float] = None,
37
+ E: Optional[float] = None,
38
+ reactants: Optional[List[Union[Species, Tuple[float, Species]]]] = None,
39
+ products: Optional[List[Union[Species, Tuple[float, Species]]]] = None,
40
+ aerosol_phase: Optional[Phase] = None,
41
+ aerosol_phase_water: Optional[Species] = None,
42
+ other_properties: Optional[Dict[str, Any]] = None,
43
+ ):
44
+ """
45
+ Initializes the CondensedPhaseArrhenius object with the given parameters.
46
+
47
+ Args:
48
+ name (str): The name of the condensed phase Arrhenius rate constant.
49
+ A (float): Pre-exponential factor [(mol m-3)^(n-1)s-1].
50
+ B (float): Temperature exponent [unitless].
51
+ C (float): Exponential term [K-1].
52
+ Ea (float): Activation energy [J molecule-1].
53
+ D (float): Reference Temperature [K].
54
+ E (float): Pressure scaling term [Pa-1].
55
+ reactants (List[Union[Species, Tuple[float, Species]]]]: A list of reactants involved in the reaction.
56
+ products (List[Union[Species, Tuple[float, Species]]]]: A list of products formed in the reaction.
57
+ aerosol_phase (Phase): The aerosol phase in which the reaction occurs.
58
+ aerosol_phase_water (Species): The water species in the aerosol phase.
59
+ other_properties (Dict[str, Any]): A dictionary of other properties of the condensed phase Arrhenius rate constant.
60
+ """
61
+ super().__init__()
62
+ self.name = name if name is not None else self.name
63
+ self.A = A if A is not None else self.A
64
+ self.B = B if B is not None else self.B
65
+ if C is not None and Ea is not None:
66
+ raise ValueError("Cannot specify both C and Ea.")
67
+ self.C = -Ea / BOLTZMANN if Ea is not None else C if C is not None else self.C
68
+ self.D = D if D is not None else self.D
69
+ self.E = E if E is not None else self.E
70
+ self.reactants = (
71
+ [
72
+ (
73
+ _ReactionComponent(r.name)
74
+ if isinstance(r, Species)
75
+ else _ReactionComponent(r[1].name, r[0])
76
+ )
77
+ for r in reactants
78
+ ]
79
+ if reactants is not None
80
+ else self.reactants
81
+ )
82
+ self.products = (
83
+ [
84
+ (
85
+ _ReactionComponent(p.name)
86
+ if isinstance(p, Species)
87
+ else _ReactionComponent(p[1].name, p[0])
88
+ )
89
+ for p in products
90
+ ]
91
+ if products is not None
92
+ else self.products
93
+ )
94
+ self.aerosol_phase = aerosol_phase.name if aerosol_phase is not None else self.aerosol_phase
95
+ self.aerosol_phase_water = (
96
+ aerosol_phase_water.name if aerosol_phase_water is not None else self.aerosol_phase_water
97
+ )
98
+ self.other_properties = other_properties if other_properties is not None else self.other_properties
99
+
100
+ @staticmethod
101
+ def serialize(instance) -> Dict:
102
+ serialize_dict = {
103
+ "type": "CONDENSED_PHASE_ARRHENIUS",
104
+ "name": instance.name,
105
+ "A": instance.A,
106
+ "B": instance.B,
107
+ "C": instance.C,
108
+ "D": instance.D,
109
+ "E": instance.E,
110
+ "reactants": ReactionComponentSerializer.serialize_list_reaction_components(instance.reactants),
111
+ "products": ReactionComponentSerializer.serialize_list_reaction_components(instance.products),
112
+ "aerosol phase": instance.aerosol_phase,
113
+ "aerosol-phase water": instance.aerosol_phase_water,
114
+ }
115
+ _add_other_properties(serialize_dict, instance.other_properties)
116
+ return _remove_empty_keys(serialize_dict)
@@ -0,0 +1,91 @@
1
+ from typing import Optional, Any, Dict, List, Union, Tuple
2
+ from musica import _CondensedPhasePhotolysis, _ReactionComponent
3
+ from .phase import Phase
4
+ from .species import Species
5
+ from .reactions import ReactionComponentSerializer
6
+ from .utils import _add_other_properties, _remove_empty_keys
7
+
8
+
9
+
10
+ class CondensedPhasePhotolysis(_CondensedPhasePhotolysis):
11
+ """
12
+ A class representing a condensed phase photolysis reaction rate constant.
13
+
14
+ Attributes:
15
+ name (str): The name of the condensed phase photolysis reaction rate constant.
16
+ scaling_factor (float): The scaling factor for the photolysis rate constant.
17
+ reactants (List[Union[Species, Tuple[float, Species]]]): A list of reactants involved in the reaction.
18
+ products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the reaction.
19
+ aerosol_phase (Phase): The aerosol phase in which the reaction occurs.
20
+ aerosol_phase_water (float): The water species in the aerosol phase [unitless].
21
+ other_properties (Dict[str, Any]): A dictionary of other properties of the condensed phase photolysis reaction rate constant.
22
+ """
23
+
24
+ def __init__(
25
+ self,
26
+ name: Optional[str] = None,
27
+ scaling_factor: Optional[float] = None,
28
+ reactants: Optional[List[Union[Species, Tuple[float, Species]]]] = None,
29
+ products: Optional[List[Union[Species, Tuple[float, Species]]]] = None,
30
+ aerosol_phase: Optional[Phase] = None,
31
+ aerosol_phase_water: Optional[Species] = None,
32
+ other_properties: Optional[Dict[str, Any]] = None,
33
+ ):
34
+ """
35
+ Initializes the CondensedPhasePhotolysis object with the given parameters.
36
+
37
+ Args:
38
+ name (str): The name of the condensed phase photolysis reaction rate constant.
39
+ scaling_factor (float): The scaling factor for the photolysis rate constant.
40
+ reactants (List[Union[Species, Tuple[float, Species]]]): A list of reactants involved in the reaction.
41
+ products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the reaction.
42
+ aerosol_phase (Phase): The aerosol phase in which the reaction occurs.
43
+ aerosol_phase_water (Species): The water species in the aerosol phase [unitless].
44
+ other_properties (Dict[str, Any]): A dictionary of other properties of the condensed phase photolysis reaction rate constant.
45
+ """
46
+ super().__init__()
47
+ self.name = name if name is not None else self.name
48
+ self.scaling_factor = scaling_factor if scaling_factor is not None else self.scaling_factor
49
+ self.reactants = (
50
+ [
51
+ (
52
+ _ReactionComponent(r.name)
53
+ if isinstance(r, Species)
54
+ else _ReactionComponent(r[1].name, r[0])
55
+ )
56
+ for r in reactants
57
+ ]
58
+ if reactants is not None
59
+ else self.reactants
60
+ )
61
+ self.products = (
62
+ [
63
+ (
64
+ _ReactionComponent(p.name)
65
+ if isinstance(p, Species)
66
+ else _ReactionComponent(p[1].name, p[0])
67
+ )
68
+ for p in products
69
+ ]
70
+ if products is not None
71
+ else self.products
72
+ )
73
+ self.aerosol_phase = aerosol_phase.name if aerosol_phase is not None else self.aerosol_phase
74
+ self.aerosol_phase_water = (
75
+ aerosol_phase_water.name if aerosol_phase_water is not None else self.aerosol_phase_water
76
+ )
77
+ self.other_properties = other_properties if other_properties is not None else self.other_properties
78
+
79
+ @staticmethod
80
+ def serialize(instance) -> Dict:
81
+ serialize_dict = {
82
+ "type": "CONDENSED_PHASE_PHOTOLYSIS",
83
+ "name": instance.name,
84
+ "scaling factor": instance.scaling_factor,
85
+ "reactants": ReactionComponentSerializer.serialize_list_reaction_components(instance.reactants),
86
+ "products": ReactionComponentSerializer.serialize_list_reaction_components(instance.products),
87
+ "aerosol phase": instance.aerosol_phase,
88
+ "aerosol-phase water": instance.aerosol_phase_water,
89
+ }
90
+ _add_other_properties(serialize_dict, instance.other_properties)
91
+ return _remove_empty_keys(serialize_dict)
@@ -0,0 +1,67 @@
1
+ from typing import Optional, Any, Dict, List, Union, Tuple
2
+ from musica import _Emission, _ReactionComponent
3
+ from .phase import Phase
4
+ from .species import Species
5
+ from .reactions import ReactionComponentSerializer
6
+ from .utils import _add_other_properties, _remove_empty_keys
7
+
8
+
9
+ class Emission(_Emission):
10
+ """
11
+ A class representing an emission reaction rate constant.
12
+
13
+ Attributes:
14
+ name (str): The name of the emission reaction rate constant.
15
+ scaling_factor (float): The scaling factor for the emission rate constant.
16
+ products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the reaction.
17
+ gas_phase (Phase): The gas phase in which the reaction occurs.
18
+ other_properties (Dict[str, Any]): A dictionary of other properties of the emission reaction rate constant.
19
+ """
20
+
21
+ def __init__(
22
+ self,
23
+ name: Optional[str] = None,
24
+ scaling_factor: Optional[float] = None,
25
+ products: Optional[List[Union[Species, Tuple[float, Species]]]] = None,
26
+ gas_phase: Optional[Phase] = None,
27
+ other_properties: Optional[Dict[str, Any]] = None,
28
+ ):
29
+ """
30
+ Initializes the Emission object with the given parameters.
31
+
32
+ Args:
33
+ name (str): The name of the emission reaction rate constant.
34
+ scaling_factor (float): The scaling factor for the emission rate constant.
35
+ products (List[Union[Species, Tuple[float, Species]]]): A list of products formed in the reaction.
36
+ gas_phase (Phase): The gas phase in which the reaction occurs.
37
+ other_properties (Dict[str, Any]): A dictionary of other properties of the emission reaction rate constant.
38
+ """
39
+ super().__init__()
40
+ self.name = name if name is not None else self.name
41
+ self.scaling_factor = scaling_factor if scaling_factor is not None else self.scaling_factor
42
+ self.products = (
43
+ [
44
+ (
45
+ _ReactionComponent(p.name)
46
+ if isinstance(p, Species)
47
+ else _ReactionComponent(p[1].name, p[0])
48
+ )
49
+ for p in products
50
+ ]
51
+ if products is not None
52
+ else self.products
53
+ )
54
+ self.gas_phase = gas_phase.name if gas_phase is not None else self.gas_phase
55
+ self.other_properties = other_properties if other_properties is not None else self.other_properties
56
+
57
+ @staticmethod
58
+ def serialize(instance) -> Dict:
59
+ serialize_dict = {
60
+ "type": "EMISSION",
61
+ "name": instance.name,
62
+ "scaling factor": instance.scaling_factor,
63
+ "products": ReactionComponentSerializer.serialize_list_reaction_components(instance.products),
64
+ "gas phase": instance.gas_phase,
65
+ }
66
+ _add_other_properties(serialize_dict, instance.other_properties)
67
+ return _remove_empty_keys(serialize_dict)