diff --git a/src/box_model.py b/src/box_model.py index ebcc4bfc..e780baa3 100644 --- a/src/box_model.py +++ b/src/box_model.py @@ -420,6 +420,7 @@ def solve(self, path_to_output = None): rate_constant_ordering = musica.user_defined_reaction_rates(self.solver) species_constant_ordering = musica.species_ordering(self.solver) + #adds species headers to output ordered_species_headers = [k for k, v in sorted(species_constant_ordering.items(), key=lambda item: item[1])] for spec in ordered_species_headers: headers.append("CONC." + spec) diff --git a/src/configs/test_config_3/camp_data/reactions.json b/src/configs/test_config_3/camp_data/reactions.json index f768cde2..e2a92616 100644 --- a/src/configs/test_config_3/camp_data/reactions.json +++ b/src/configs/test_config_3/camp_data/reactions.json @@ -23,7 +23,22 @@ "O2": { "yield": 2 }, - "irr__228bcf53-cf76-46cb-b952-68a76a044353": { + "irr__071b97cd-d37e-41e1-9ff1-308e3179f910": { + "yield": 1 + } + } + }, + { + "type": "PHOTOLYSIS", + "MUSICA name": "O2_1", + "reactants": { + "O2": {} + }, + "products": { + "O": { + "yield": 2 + }, + "irr__17773fe3-c1f6-4015-87e2-f20278517a59": { "yield": 1 } } @@ -53,15 +68,33 @@ "M": { "yield": 1 }, - "irr__2f09b69b-d831-453a-9d3d-716c6df06d9b": { + "irr__1fce6ca9-960d-4ef9-9435-b5e4ef3f1534": { + "yield": 1 + } + } + }, + { + "type": "PHOTOLYSIS", + "MUSICA name": "O3_1", + "reactants": { + "O3": {} + }, + "products": { + "O1D": { + "yield": 1 + }, + "O2": { + "yield": 1 + }, + "irr__427192a6-365c-4d22-9174-8ad91126afab": { "yield": 1 } } }, { "type": "ARRHENIUS", - "A": 2.15e-11, - "Ea": -1.518e-21, + "A": 3.3e-11, + "Ea": -7.59e-22, "B": 0, "D": 300, "E": 0, @@ -69,7 +102,7 @@ "O1D": { "qty": 1 }, - "N2": { + "O2": { "qty": 1 } }, @@ -77,18 +110,18 @@ "O": { "yield": 1 }, - "N2": { + "O2": { "yield": 1 }, - "irr__bddff497-90b2-4af9-9b1d-39cb2bc5ea39": { + "irr__93f71f99-b360-451d-b698-cc7f7cfe061b": { "yield": 1 } } }, { "type": "ARRHENIUS", - "A": 3.3e-11, - "Ea": -7.59e-22, + "A": 2.15e-11, + "Ea": -1.518e-21, "B": 0, "D": 300, "E": 0, @@ -96,10 +129,28 @@ "O1D": { "qty": 1 }, - "O2": { + "N2": { "qty": 1 } }, + "products": { + "O": { + "yield": 1 + }, + "N2": { + "yield": 1 + }, + "irr__d41171b4-5f9b-4c24-9f0c-4a5bc0041ebc": { + "yield": 1 + } + } + }, + { + "type": "PHOTOLYSIS", + "MUSICA name": "O3_2", + "reactants": { + "O3": {} + }, "products": { "O": { "yield": 1 @@ -107,7 +158,7 @@ "O2": { "yield": 1 }, - "irr__cf3f20f2-140d-4cb7-a99d-8a37c3c25705": { + "irr__f6bf24e9-1b52-497b-b50c-74eaccc28120": { "yield": 1 } } diff --git a/src/configs/test_config_3/camp_data/species.json b/src/configs/test_config_3/camp_data/species.json index 2f7d99da..3e132f84 100644 --- a/src/configs/test_config_3/camp_data/species.json +++ b/src/configs/test_config_3/camp_data/species.json @@ -1 +1 @@ -{"camp-data": [{"name": "M", "type": "CHEM_SPEC", "tracer type": "CONSTANT"}, {"name": "Ar", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "CO2", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "H2O", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "O1D", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "O", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "O2", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "O3", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "N2", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "irr__228bcf53-cf76-46cb-b952-68a76a044353", "type": "CHEM_SPEC"}, {"name": "irr__2f09b69b-d831-453a-9d3d-716c6df06d9b", "type": "CHEM_SPEC"}, {"name": "irr__bddff497-90b2-4af9-9b1d-39cb2bc5ea39", "type": "CHEM_SPEC"}, {"name": "irr__cf3f20f2-140d-4cb7-a99d-8a37c3c25705", "type": "CHEM_SPEC"}]} \ No newline at end of file +{"camp-data": [{"name": "M", "type": "CHEM_SPEC", "tracer type": "CONSTANT"}, {"name": "Ar", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "CO2", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "H2O", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "O1D", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "O", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "O2", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "O3", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "N2", "type": "CHEM_SPEC", "absolute tolerance": 1e-12}, {"name": "irr__071b97cd-d37e-41e1-9ff1-308e3179f910", "type": "CHEM_SPEC"}, {"name": "irr__17773fe3-c1f6-4015-87e2-f20278517a59", "type": "CHEM_SPEC"}, {"name": "irr__1fce6ca9-960d-4ef9-9435-b5e4ef3f1534", "type": "CHEM_SPEC"}, {"name": "irr__427192a6-365c-4d22-9174-8ad91126afab", "type": "CHEM_SPEC"}, {"name": "irr__93f71f99-b360-451d-b698-cc7f7cfe061b", "type": "CHEM_SPEC"}, {"name": "irr__d41171b4-5f9b-4c24-9f0c-4a5bc0041ebc", "type": "CHEM_SPEC"}, {"name": "irr__f6bf24e9-1b52-497b-b50c-74eaccc28120", "type": "CHEM_SPEC"}]} \ No newline at end of file diff --git a/src/output.csv b/src/output.csv index dc46fdbf..b6273e6e 100644 --- a/src/output.csv +++ b/src/output.csv @@ -1,19 +1,19 @@ -time,ENV.temperature,ENV.pressure,CONC.irr__31756ead-3e33-4d3f-b44e-0ef0912bffe8,CONC.irr__4a00b2d9-b3e3-4475-8bfe-9dd3fc51125f,CONC.irr__7b6cd256-750e-4071-bc95-ee5839ce3b0e,CONC.H2O,CONC.Ar,CONC.CO2,CONC.N2,CONC.irr__6c3f2b45-a51b-4214-84a8-79bb8bfb3d08,CONC.O1D,CONC.M,CONC.O2,CONC.O3,CONC.irr__442f813d-7ad9-442d-8f7d-441040e0ff4a,CONC.O,CONC.irr__b899f8c2-2c4a-450d-ae40-6581658f4d82,CONC.irr__f0226a95-cd26-4b46-b99c-fe554df0c225 +time,ENV.temperature,ENV.pressure,CONC.irr__17773fe3-c1f6-4015-87e2-f20278517a59,CONC.irr__427192a6-365c-4d22-9174-8ad91126afab,CONC.irr__f6bf24e9-1b52-497b-b50c-74eaccc28120,CONC.H2O,CONC.Ar,CONC.CO2,CONC.N2,CONC.irr__d41171b4-5f9b-4c24-9f0c-4a5bc0041ebc,CONC.O1D,CONC.M,CONC.O2,CONC.O3,CONC.irr__071b97cd-d37e-41e1-9ff1-308e3179f910,CONC.irr__93f71f99-b360-451d-b698-cc7f7cfe061b,CONC.irr__1fce6ca9-960d-4ef9-9435-b5e4ef3f1534,CONC.O 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