From 0c2cf80145d53314536e618f936710822d06936f Mon Sep 17 00:00:00 2001 From: Kyle Shores Date: Mon, 16 Sep 2024 16:14:16 -0500 Subject: [PATCH 1/4] syncing examples with the api server --- .../carbon_bond_5/camp_data/config.json | 8 +- .../carbon_bond_5/camp_data/reactions.json | 9186 +++++++---------- .../carbon_bond_5/camp_data/species.json | 340 +- .../carbon_bond_5/camp_data/tolerance.json | 8 + .../carbon_bond_5/initial_reaction_rates.csv | 2 + .../configs/carbon_bond_5/my_config.json | 231 +- .../configs/chapman/camp_data/config.json | 8 +- .../configs/chapman/camp_data/reactions.json | 255 +- .../configs/chapman/camp_data/species.json | 126 +- .../configs/chapman/camp_data/tolerance.json | 8 + .../configs/chapman/conditions_Boulder.csv | 84 + .../configs/chapman/evolving_conditions.csv | 2890 ------ .../examples/configs/chapman/my_config.json | 102 +- .../configs/flow_tube/camp_data/config.json | 11 +- .../flow_tube/camp_data/reactions.json | 93 +- .../configs/flow_tube/camp_data/species.json | 67 +- .../flow_tube/camp_data/tolerance.json | 8 + .../flow_tube/initial_reaction_rates.csv | 2 + .../examples/configs/flow_tube/my_config.json | 34 +- .../expected_results/chapman_test.csv | 6483 ++++++++---- .../full_gas_phase_mechanism.csv | 363 +- 21 files changed, 8983 insertions(+), 11326 deletions(-) create mode 100644 src/acom_music_box/examples/configs/carbon_bond_5/camp_data/tolerance.json create mode 100644 src/acom_music_box/examples/configs/carbon_bond_5/initial_reaction_rates.csv create mode 100644 src/acom_music_box/examples/configs/chapman/camp_data/tolerance.json create mode 100644 src/acom_music_box/examples/configs/chapman/conditions_Boulder.csv delete mode 100644 src/acom_music_box/examples/configs/chapman/evolving_conditions.csv create mode 100644 src/acom_music_box/examples/configs/flow_tube/camp_data/tolerance.json create mode 100644 src/acom_music_box/examples/configs/flow_tube/initial_reaction_rates.csv diff --git a/src/acom_music_box/examples/configs/carbon_bond_5/camp_data/config.json b/src/acom_music_box/examples/configs/carbon_bond_5/camp_data/config.json index 03622f15..127231d4 100644 --- a/src/acom_music_box/examples/configs/carbon_bond_5/camp_data/config.json +++ b/src/acom_music_box/examples/configs/carbon_bond_5/camp_data/config.json @@ -1 +1,7 @@ -{"camp-files": ["species.json", "reactions.json"]} \ No newline at end of file +{ + "camp-files" : [ + "species.json", + "reactions.json", + "tolerance.json" + ] +} diff --git a/src/acom_music_box/examples/configs/carbon_bond_5/camp_data/reactions.json b/src/acom_music_box/examples/configs/carbon_bond_5/camp_data/reactions.json index 7481dea4..be80454a 100644 --- a/src/acom_music_box/examples/configs/carbon_bond_5/camp_data/reactions.json +++ b/src/acom_music_box/examples/configs/carbon_bond_5/camp_data/reactions.json @@ -1,5556 +1,3634 @@ { - "camp-data": [ - { - "type": "MECHANISM", - "name": "music box interactive configuration", - 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"CHEM_SPEC"}, {"name": "irr__ee4c0d4d-6333-42d0-91c1-8fe6bafb8ecb", "type": "CHEM_SPEC"}, {"name": "irr__eeb0d7d2-6119-48f9-ac76-eb41c4e2a5bf", "type": "CHEM_SPEC"}, {"name": "irr__f20747f1-2db6-4e68-95a9-5db0034b5ab8", "type": "CHEM_SPEC"}, {"name": "irr__f3a1a083-1d34-4dc9-8b3f-688811a57f0f", "type": "CHEM_SPEC"}, {"name": "irr__f51d06ad-cc02-4e39-8d86-0a59e542a06d", "type": "CHEM_SPEC"}, {"name": "irr__f710bc4b-f8c7-4c5a-97ba-0b597d4a7e3c", "type": "CHEM_SPEC"}, {"name": "irr__f79c6c0a-e963-4ee1-9d47-cbf2d9d8bcc3", "type": "CHEM_SPEC"}, {"name": "irr__faaa7eaf-d07f-4fcc-8e00-f89735912cbf", "type": "CHEM_SPEC"}, {"name": "irr__fbba5e2e-01ac-4ab8-be36-50a2e8574df7", "type": "CHEM_SPEC"}, {"name": "irr__fc624b98-4b06-4beb-b776-b3c4d029586a", "type": "CHEM_SPEC"}, {"name": "irr__fd21ef50-57d3-4104-a6be-77855c7e4db1", "type": "CHEM_SPEC"}, {"name": "irr__fde912e5-1d29-4b34-a55a-6019ccc1ce46", "type": "CHEM_SPEC"}, {"name": "irr__fe562544-0597-45b4-b017-4387ca63c307", "type": "CHEM_SPEC"}, {"name": "irr__fe7525ed-df0a-4259-86d0-e2f5c71693d0", "type": "CHEM_SPEC"}, {"name": "irr__fedaef0e-6bbf-4a43-9c6d-eaf26be5264f", "type": "CHEM_SPEC"}, {"name": "irr__ffd06e58-18ef-4935-b6da-ae9a4a54ee08", "type": "CHEM_SPEC"}]} \ No newline at end of file +{ + "camp-data": [ + { + "name": "AACD", + "type": "CHEM_SPEC", + "__description": "acetic and higher carboxylic acids" + }, + { + "name": "ALD2", + "type": "CHEM_SPEC", + "__description": "acetaldehyde" + }, + { + "name": "ALDX", + "type": "CHEM_SPEC", + "__description": "propionaldehyde and higher aldehydes" + }, + { + "name": "BENZENE", + "type": "CHEM_SPEC", + "__description": "benzene" + }, + { + "name": "BENZRO2", + "type": "CHEM_SPEC", + "__description": "peroxy radical from benzene oxidation" + }, + { + "name": "C2O3", + "type": "CHEM_SPEC", + "__description": "acetyl peroxy radical" + }, + { + "name": "CH4", + "type": "CHEM_SPEC", + "__description": "methane" + }, + { + "name": "CL", + "type": "CHEM_SPEC", + "__description": "chlorine radical" + }, + { + "name": "CL2", + "type": "CHEM_SPEC", + "__description": "molecular chlorine" + }, + { + "name": "CLO", + "type": "CHEM_SPEC", + "__description": "chlorine monoxide" + }, + { + "name": "CO", + "type": "CHEM_SPEC", + "__description": "carbon monoxide" + }, + { + "name": "CRES", + "type": "CHEM_SPEC", + "__description": "cresol and higher molecular weight phenols" + }, + { + "name": "CRO", + "type": "CHEM_SPEC", + "__description": "methylphenoxy radical" + }, + { + "name": "CXO3", + "type": "CHEM_SPEC", + "__description": "C3 and higher acylperoxy radicals" + }, + { + "name": "ETH", + "type": "CHEM_SPEC", + "__description": "ethene" + }, + { + "name": "ETHA", + "type": "CHEM_SPEC", + "__description": "ethane" + }, + { + "name": "ETOH", + "type": "CHEM_SPEC", + "__description": "ethanol" + }, + { + "name": "FACD", + "type": "CHEM_SPEC", + "__description": "formic acid" + }, + { + "name": "FMCL", + "type": "CHEM_SPEC", + "__description": "formyl chloride (HC(O)Cl)" + }, + { + "name": "FORM", + "type": "CHEM_SPEC", + "__description": "formaldehyde" + }, + { + "name": "H2", + "type": "CHEM_SPEC", + "__description": "molecular hydrogen" + }, + { + "type": "CHEM_SPEC", + "name": "H2O", + "__description": "water" + }, + { + "name": "H2O2", + "type": "CHEM_SPEC", + "__description": "hydrogen peroxide" + }, + { + "name": "HCL", + "type": "CHEM_SPEC", + "__description": "hydrochlric acid" + }, + { + "type": "CHEM_SPEC", + "name": "HCO3", + "__description": "formyl peroxy radical" + }, + { + "name": "HNO3", + "type": "CHEM_SPEC", + "__description": "nitric acid" + }, + { + "name": "HO2", + "type": "CHEM_SPEC", + "__description": "hydroperoxy radical" + }, + { + "name": "HOCL", + "type": "CHEM_SPEC", + "__description": "hypochlorous acid" + }, + { + "name": "HONO", + "type": "CHEM_SPEC", + "__description": "nitrous acid" + }, + { + "name": "IOLE", + "type": "CHEM_SPEC", + "__description": "internal olefin carbon bond (R-C=C)" + }, + { + "name": "ISOP", + "type": "CHEM_SPEC", + "__description": "isoprene" + }, + { + "name": "ISPD", + "type": "CHEM_SPEC", + "__description": "isoprene products (lumped methacrolein, methyl vinyl ketone, etc.)" + }, + { + "name": "M", + "type": "CHEM_SPEC", + "tracer type": "THIRD_BODY" + }, + { + "name": "MEO2", + "type": "CHEM_SPEC", + "__description": "methyl peroxy radical" + }, + { + "name": "MEOH", + "type": "CHEM_SPEC", + "__description": "methanol" + }, + { + "name": "MEPX", + "type": "CHEM_SPEC", + "__description": "methylhydroperoxide" + }, + { + "name": "MGLY", + "type": "CHEM_SPEC", + "__description": "methylglyoxal and other aromatic products" + }, + { + "name": "N2O5", + "type": "CHEM_SPEC", + "__description": "dinitrogen pentoxide" + }, + { + "name": "NO", + "type": "CHEM_SPEC", + "__description": "nitric oxide" + }, + { + "name": "NO2", + "type": "CHEM_SPEC", + "__description": "nitrogen dioxide" + }, + { + "name": "NO3", + "type": "CHEM_SPEC", + "__description": "nitrate radical" + }, + { + "type": "CHEM_SPEC", + "name": "NTR", + "__description": "organic nitrates (RNO3)" + }, + { + "type": "CHEM_SPEC", + "name": "O", + "__description": "oxygen atom in the O3P electronic state" + }, + { + "type": "CHEM_SPEC", + "name": "O1D", + "__description": "oxygen atom in the O1D electronic state" + }, + { + "name": "O3", + "type": "CHEM_SPEC", + "__description": "ozone" + }, + { + "name": "OH", + "type": "CHEM_SPEC", + "__description": "hydroxyl radical" + }, + { + "name": "O2", + "type": "CHEM_SPEC", + "__description": "molecular oxygen" + }, + { + "name": "OLE", + "type": "CHEM_SPEC", + "__description": "terminal olefin carbon bond (R-C=C)" + }, + { + "name": "OPEN", + "type": "CHEM_SPEC", + "__description": "aromatic ring opening products" + }, + { + "name": "PACD", + "type": "CHEM_SPEC", + "__description": "peroxyacetic and higher peroxycarboxylic acids" + }, + { + "name": "PAN", + "type": "CHEM_SPEC", + "__description": "peroxyacetyl nitrate" + }, + { + "name": "PANX", + "type": "CHEM_SPEC", + "__description": "C3 and higher peroxyacyl nitrates" + }, + { + "name": "PAR", + "type": "CHEM_SPEC", + "__description": "paraffin carbon bond (C-C)" + }, + { + "name": "PNA", + "type": "CHEM_SPEC", + "__description": "peroxynitric acid (HNO4)" + }, + { + "name": "ROOH", + "type": "CHEM_SPEC", + "__description": "higher organic peroxides" + }, + { + "name": "ROR", + "type": "CHEM_SPEC", + "__description": "secondary alkoxy radical" + }, + { + "name": "SESQ", + "type": "CHEM_SPEC", + "__description": "sesquiterpene" + }, + { + "name": "SO2", + "type": "CHEM_SPEC", + "__description": "sulfur dioxide" + }, + { + "name": "SULF", + "type": "CHEM_SPEC", + "__description": "sulfuric acid (gaseous)" + }, + { + "type": "CHEM_SPEC", + "name": "TERP", + "__description": "terpenes" + }, + { + "name": "TO2", + "type": "CHEM_SPEC", + "__description": "toluene-hydroxyl radical aduct" + }, + { + "name": "TOL", + "type": "CHEM_SPEC", + "__description": "toluene" + }, + { + "type": "CHEM_SPEC", + "name": "TOLRO2", + "__description": "first generation product from TOL oxidation" + }, + { + "name": "XO2", + "type": "CHEM_SPEC", + "__description": "NO to NO2 conversion from alkylperoxy (RO2) radical" + }, + { + "name": "XO2N", + "type": "CHEM_SPEC", + "__description": "NO to organic nitrate conversion from alkylperoxy (RO2) radical" + }, + { + "name": "XYL", + "type": "CHEM_SPEC", + "__description": "xylene and other polyalkyl aromatics" + }, + { + "type": "CHEM_SPEC", + "name": "XYLRO2", + "__description": "first generation product from XYL oxidation" + } + ] +} diff --git a/src/acom_music_box/examples/configs/carbon_bond_5/camp_data/tolerance.json b/src/acom_music_box/examples/configs/carbon_bond_5/camp_data/tolerance.json new file mode 100644 index 00000000..08b6f3c0 --- /dev/null +++ b/src/acom_music_box/examples/configs/carbon_bond_5/camp_data/tolerance.json @@ -0,0 +1,8 @@ +{ + "camp-data" : [ + { + "type" : "RELATIVE_TOLERANCE", + "value" : 1.0e-4 + } + ] +} diff --git a/src/acom_music_box/examples/configs/carbon_bond_5/initial_reaction_rates.csv b/src/acom_music_box/examples/configs/carbon_bond_5/initial_reaction_rates.csv new file mode 100644 index 00000000..b6527cb8 --- /dev/null +++ b/src/acom_music_box/examples/configs/carbon_bond_5/initial_reaction_rates.csv @@ -0,0 +1,2 @@ +EMIS.NO,EMIS.NO2,EMIS.CO,EMIS.SO2,EMIS.FORM,EMIS.MEOH,EMIS.ALD2,EMIS.PAR,EMIS.ETH,EMIS.OLE,EMIS.IOLE,EMIS.TOL,EMIS.XYL,EMIS.ISOP,PHOT.NO2,PHOT.O3->O1D,PHOT.O3->O3P,PHOT.NO3->NO2,PHOT.NO3->NO,PHOT.HONO,PHOT.H2O2,PHOT.PNA,PHOT.HNO3,PHOT.NTR,PHOT.ROOH,PHOT.MEPX,PHOT.FORM->HO2,PHOT.FORM->CO,PHOT.ALD2,PHOT.PACD,PHOT.ALDX,PHOT.OPEN,PHOT.MGLY,PHOT.ISPD +1.44e-10,7.56e-12,1.96e-09,1.06e-09,1.02e-11,5.92e-13,4.25e-12,4.27e-10,4.62e-11,1.49e-11,1.49e-11,1.53e-11,1.4e-11,6.03e-12,0.00477,2.26e-06,0.000253,0.117,0.0144,0.000918,2.59e-06,1.89e-06,8.61e-08,4.77e-07,1.81e-06,1.81e-06,7.93e-06,2.2e-05,2.2e-06,1.81e-06,2.2e-06,0.000645,7.64e-05,1.98e-09 \ No newline at end of file diff --git a/src/acom_music_box/examples/configs/carbon_bond_5/my_config.json b/src/acom_music_box/examples/configs/carbon_bond_5/my_config.json index 1fd918d7..89b19040 100644 --- a/src/acom_music_box/examples/configs/carbon_bond_5/my_config.json +++ b/src/acom_music_box/examples/configs/carbon_bond_5/my_config.json @@ -1,119 +1,120 @@ { - "box model options": { - "grid": "box", - "chemistry time step [min]": 1, - "output time step [min]": 1, - "simulation length [hr]": 3 - }, - "chemical species": { - "NO": { - "initial value [mol m-3]": 4.1e-09 - }, - "NO2": { - "initial value [mol m-3]": 4.1e-08 - }, - "HNO3": { - "initial value [mol m-3]": 4.1e-08 - }, - "O3": { - "initial value [mol m-3]": 2e-06 - }, - "H2O2": { - "initial value [mol m-3]": 4.5e-08 - }, - "CO": { - "initial value [mol m-3]": 8.6e-06 - }, - "SO2": { - "initial value [mol m-3]": 3.3e-08 - }, - "HCL": { - "initial value [mol m-3]": 2.9e-08 - }, - "CH4": { - "initial value [mol m-3]": 9e-05 - }, - "ETHA": { - "initial value [mol m-3]": 4.1e-08 - }, - "FORM": { - "initial value [mol m-3]": 4.9e-08 - }, - "MEOH": { - "initial value [mol m-3]": 4.9e-09 - }, - "MEPX": { - "initial value [mol m-3]": 2e-08 - }, - "ALD2": { - "initial value [mol m-3]": 4.1e-08 - }, - "PAR": { - "initial value [mol m-3]": 8.2e-08 - }, - "ETH": { - "initial value [mol m-3]": 8.2e-09 - }, - "OLE": { - "initial value [mol m-3]": 9.4e-10 - }, - "IOLE": { - "initial value [mol m-3]": 1.3e-11 - }, - "TOL": { - "initial value [mol m-3]": 4.1e-09 - }, - "XYL": { - "initial value [mol m-3]": 4.1e-09 - }, - "NTR": { - "initial value [mol m-3]": 4.1e-09 - }, - "PAN": { - "initial value [mol m-3]": 3.3e-08 - }, - "AACD": { - "initial value [mol m-3]": 8.2e-09 - }, - "ROOH": { - "initial value [mol m-3]": 1e-09 - }, - "ISOP": { - "initial value [mol m-3]": 2e-07 - }, - "O2": { - "initial value [mol m-3]": 8.56 - }, - "H2": { - "initial value [mol m-3]": 2.3e-05 + "box model options": { + "grid": "box", + "chemistry time step [min]": 1.0, + "output time step [min]": 1.0, + "simulation length [hr]": 3.0 + }, + "chemical species": { + "NO": { + "initial value [mol m-3]": 4.1e-09 + }, + "NO2": { + "initial value [mol m-3]": 4.1e-08 + }, + "HNO3": { + "initial value [mol m-3]": 4.1e-08 + }, + "O3": { + "initial value [mol m-3]": 2e-06 + }, + "H2O2": { + "initial value [mol m-3]": 4.5e-08 + }, + "CO": { + "initial value [mol m-3]": 8.6e-06 + }, + "SO2": { + "initial value [mol m-3]": 3.3e-08 + }, + "HCL": { + "initial value [mol m-3]": 2.9e-08 + }, + "CH4": { + "initial value [mol m-3]": 9e-05 + }, + "ETHA": { + "initial value [mol m-3]": 4.1e-08 + }, + "FORM": { + "initial value [mol m-3]": 4.9e-08 + }, + "MEOH": { + "initial value [mol m-3]": 4.9e-09 + }, + "MEPX": { + "initial value [mol m-3]": 2e-08 + }, + "ALD2": { + "initial value [mol m-3]": 4.1e-08 + }, + "PAR": { + "initial value [mol m-3]": 8.2e-08 + }, + "ETH": { + "initial value [mol m-3]": 8.2e-09 + }, + "OLE": { + "initial value [mol m-3]": 9.4e-10 + }, + "IOLE": { + "initial value [mol m-3]": 1.3e-11 + }, + "TOL": { + "initial value [mol m-3]": 4.1e-09 + }, + "XYL": { + "initial value [mol m-3]": 4.1e-09 + }, + "NTR": { + "initial value [mol m-3]": 4.1e-09 + }, + "PAN": { + "initial value [mol m-3]": 3.3e-08 + }, + "AACD": { + "initial value [mol m-3]": 8.2e-09 + }, + "ROOH": { + "initial value [mol m-3]": 1e-09 + }, + "ISOP": { + "initial value [mol m-3]": 2e-07 + }, + "O2": { + "initial value [mol m-3]": 8.56 + }, + "H2": { + "initial value [mol m-3]": 2.3e-05 + }, + "H2O": { + "initial value [mol m-3]": 0.128 + } }, - "H2O": { - "initial value [mol m-3]": 0.128 - } - }, - "environmental conditions": { - "temperature": { - "initial value [K]": 298.15 + "environmental conditions": { + "temperature": { + "initial value [K]": 298.15 + }, + "pressure": { + "initial value [Pa]": 101325.0 + } }, - "pressure": { - "initial value [Pa]": 101325 - } - }, - "initial conditions": { - "initial_conditions.csv": {} - }, - "model components": [ - { - "type": "CAMP", - "configuration file": "camp_data/config.json", - "override species": { - "M": { - "mixing ratio mol mol-1": 1 + "evolving conditions": {}, + "initial conditions": { + "initial_reaction_rates.csv": {} + }, + "model components": [ + { + "type": "CAMP", + "configuration file": "camp_data/config.json", + "override species": { + "M": { + "mixing ratio mol mol-1": 1.0 + } + }, + "suppress output": { + "M": {} + } } - }, - "suppress output": { - "M": {} - } - } - ] -} \ No newline at end of file + ] +} diff --git a/src/acom_music_box/examples/configs/chapman/camp_data/config.json b/src/acom_music_box/examples/configs/chapman/camp_data/config.json index 03622f15..127231d4 100644 --- a/src/acom_music_box/examples/configs/chapman/camp_data/config.json +++ b/src/acom_music_box/examples/configs/chapman/camp_data/config.json @@ -1 +1,7 @@ -{"camp-files": ["species.json", "reactions.json"]} \ No newline at end of file +{ + "camp-files" : [ + "species.json", + "reactions.json", + "tolerance.json" + ] +} diff --git a/src/acom_music_box/examples/configs/chapman/camp_data/reactions.json b/src/acom_music_box/examples/configs/chapman/camp_data/reactions.json index efce6be3..d29938c9 100644 --- a/src/acom_music_box/examples/configs/chapman/camp_data/reactions.json +++ b/src/acom_music_box/examples/configs/chapman/camp_data/reactions.json @@ -1,169 +1,94 @@ { - "camp-data": [ + "camp-data" : [ + { + "name" : "Chapman", + "type" : "MECHANISM", + "reactions" : [ { - "type": "MECHANISM", - "name": "music box interactive configuration", - "reactions": [ - { - "type": "ARRHENIUS", - "A": 8e-12, - "Ea": 2.8428e-20, - "B": 0, - "D": 300, - "E": 0, - "reactants": { - "O": { - "qty": 1 - }, - "O3": { - "qty": 1 - } - }, - "products": { - "O2": { - "yield": 2 - }, - "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 - } - } - }, - { - "type": "ARRHENIUS", - "A": 6e-34, - "Ea": 0, - "B": -2.4, - "D": 300, - "E": 0, - "reactants": { - "O": { - "qty": 1 - }, - "O2": { - "qty": 1 - }, - "M": { - "qty": 1 - } - }, - "products": { - "O3": { - "yield": 1 - }, - "M": { - "yield": 1 - }, - "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": 3.3e-11, - "Ea": -7.59e-22, - "B": 0, - "D": 300, - "E": 0, - "reactants": { - "O1D": { - "qty": 1 - }, - "O2": { - "qty": 1 - } - }, - "products": { - "O": { - "yield": 1 - }, - "O2": { - "yield": 1 - }, - "irr__93f71f99-b360-451d-b698-cc7f7cfe061b": { - "yield": 1 - } - } - }, - { - "type": "ARRHENIUS", - "A": 2.15e-11, - "Ea": -1.518e-21, - "B": 0, - "D": 300, - "E": 0, - "reactants": { - "O1D": { - "qty": 1 - }, - "M": { - "qty": 1 - } - }, - "products": { - "O": { - "yield": 1 - }, - "M": { - "yield": 1 - }, - "irr__d41171b4-5f9b-4c24-9f0c-4a5bc0041ebc": { - "yield": 1 - } - } - }, - { - "type": "PHOTOLYSIS", - "MUSICA name": "O3_2", - "reactants": { - "O3": {} - }, - "products": { - "O": { - "yield": 1 - }, - "O2": { - "yield": 1 - }, - "irr__f6bf24e9-1b52-497b-b50c-74eaccc28120": { - "yield": 1 - } - } - } - ] + "type" : "PHOTOLYSIS", + "reactants" : { + "O2" : { } + }, + "products" : { + "O" : { "yield" : 2.0 } + }, + "MUSICA name" : "O2_1" + }, + { + "type" : "PHOTOLYSIS", + "reactants" : { + "O3" : { } + }, + "products" : { + "O1D" : { }, + "O2" : { } + }, + "MUSICA name" : "O3_1" + }, + { + "type" : "PHOTOLYSIS", + "reactants" : { + "O3" : { } + }, + "products" : { + "O" : { }, + "O2" : { } + }, + "MUSICA name" : "O3_2" + }, + { + "type" : "ARRHENIUS", + "reactants" : { + "O1D" : { }, + "N2" : { } + }, + "products" : { + "O" : { }, + "N2" : { } + }, + "A" : 2.15e-11, + "Ea" : -1.518e-21 + }, + { + "type" : "ARRHENIUS", + "reactants" : { + "O1D" : { }, + "O2" : { } + }, + "products" : { + "O" : { }, + "O2" : { } + }, + "A" : 3.3e-11, + "Ea" : -7.59e-22 + }, + { + "type" : "ARRHENIUS", + "reactants" : { + "O" : { }, + "O3" : { } + }, + "products" : { + "O2" : { "yield" : 2.0 } + }, + "A" : 8.0e-12, + "Ea" : 2.8428e-20 + }, + { + "type" : "ARRHENIUS", + "reactants" : { + "O" : { }, + "O2" : { }, + "M" : { } + }, + "products" : { + "O3" : { }, + "M" : { } + }, + "A" : 6.0e-34, + "B" : -2.4 } - ] + ] + } + ] } \ No newline at end of file diff --git a/src/acom_music_box/examples/configs/chapman/camp_data/species.json b/src/acom_music_box/examples/configs/chapman/camp_data/species.json index 04ba7ef8..96a02152 100644 --- a/src/acom_music_box/examples/configs/chapman/camp_data/species.json +++ b/src/acom_music_box/examples/configs/chapman/camp_data/species.json @@ -1,80 +1,50 @@ { - "camp-data": [ - {"type" : "RELATIVE_TOLERANCE", - "value" : 1e-4 - }, - { - "name": "M", - "type": "CHEM_SPEC", - "tracer type": "THIRD_BODY" - }, - { - "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" - } - ] + "camp-data": [ + { + "name": "M", + "type": "CHEM_SPEC", + "tracer type": "THIRD_BODY", + "__description": "Third-body molecule. This is any molecule present in the system." + }, + { + "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 + } + ] } \ No newline at end of file diff --git a/src/acom_music_box/examples/configs/chapman/camp_data/tolerance.json b/src/acom_music_box/examples/configs/chapman/camp_data/tolerance.json new file mode 100644 index 00000000..08b6f3c0 --- /dev/null +++ b/src/acom_music_box/examples/configs/chapman/camp_data/tolerance.json @@ -0,0 +1,8 @@ +{ + "camp-data" : [ + { + "type" : "RELATIVE_TOLERANCE", + "value" : 1.0e-4 + } + ] +} diff --git a/src/acom_music_box/examples/configs/chapman/conditions_Boulder.csv b/src/acom_music_box/examples/configs/chapman/conditions_Boulder.csv new file mode 100644 index 00000000..0130bc04 --- /dev/null +++ b/src/acom_music_box/examples/configs/chapman/conditions_Boulder.csv @@ -0,0 +1,84 @@ +time.s,ENV.pressure.Pa,ENV.temperature.K,PHOT.O2_1.s-1,PHOT.O3_1.s-1,PHOT.O3_2.s-1 +0,1394.3,217.6,1.47E-12,4.25E-05,0.000433514 +3600,1394.3,217.6,1.12E-13,1.33E-06,0.000292129 +7200,1394.3,217.6,0,0,0 +10800,1394.3,217.6,0,0,0 +14400,1394.3,217.6,0,0,0 +18000,1394.3,217.6,0,0,0 +21600,1394.3,217.6,0,0,0 +25200,1394.3,217.6,0,0,0 +28800,1394.3,217.6,0,0,0 +32400,1394.3,217.6,0,0,0 +36000,1394.3,217.6,0,0,0 +39600,1394.3,217.6,0,0,0 +43200,1394.3,217.6,0,0,0 +46800,1394.3,217.6,1.72E-14,6.09E-08,8.22E-05 +50400,1394.3,217.6,6.11E-13,2.60E-05,0.000412635 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b/src/acom_music_box/examples/configs/chapman/evolving_conditions.csv deleted file mode 100644 index 799c51ac..00000000 --- a/src/acom_music_box/examples/configs/chapman/evolving_conditions.csv +++ /dev/null @@ -1,2890 +0,0 @@ -time.s,ENV.pressure.Pa,ENV.temperature.K,PHOT.O2_1.s-1,PHOT.O3_1.s-1,PHOT.O3_2.s-1 -0.0,6152.049805,206.6374207,2.42e-17,6.609999999999999e-09,1.15e-05 -150.0,6152.049805,206.6374207,2.3e-18,3.9299999999999995e-09,2.0399999999999997e-07 -300.0,6152.049805,206.6374207,1.2e-18,2.1600000000000004e-09,1.11e-07 -450.0,6152.049805,206.6374207,6.03e-19,1.13e-09,5.7999999999999997e-08 -600.0,6152.049805,206.6374207,2.7e-19,5.48e-10,2.84e-08 -750.0,6152.049805,206.6374207,1.09e-19,2.4500000000000003e-10,1.37e-08 -900.0,6152.049805,206.6374207,4.0000000000000004e-20,9.96e-11,6.19e-09 -1050.0,6152.049805,206.6374207,1.38e-20,3.71e-11,2.6e-09 -1200.0,6152.049805,206.6374207,5.11e-21,1.2199999999999999e-11,1.0300000000000002e-09 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-432300.0,6152.049805,206.6374207,1.2e-18,2.1600000000000004e-09,1.11e-07 -432450.0,6152.049805,206.6374207,6.03e-19,1.13e-09,5.7999999999999997e-08 -432600.0,6152.049805,206.6374207,2.7e-19,5.48e-10,2.84e-08 -432750.0,6152.049805,206.6374207,1.09e-19,2.4500000000000003e-10,1.37e-08 -432900.0,6152.049805,206.6374207,4.0000000000000004e-20,9.96e-11,6.19e-09 -433050.0,6152.049805,206.6374207,1.38e-20,3.71e-11,2.6e-09 -433200.0,6152.049805,206.6374207,5.11e-21,1.2199999999999999e-11,1.0300000000000002e-09 diff --git a/src/acom_music_box/examples/configs/chapman/my_config.json b/src/acom_music_box/examples/configs/chapman/my_config.json index 821102c7..cde53f39 100644 --- a/src/acom_music_box/examples/configs/chapman/my_config.json +++ b/src/acom_music_box/examples/configs/chapman/my_config.json @@ -1,51 +1,61 @@ { - "box model options": { - "grid": "box", - "chemistry time step [min]": 1, - "output time step [sec]": 200, - "simulation length [day]": 5 - }, - "chemical species": { - "Ar": { - "initial value [mol m-3]": 0.0334 - }, - "CO2": { - "initial value [mol m-3]": 0.00146 - }, - "H2O": { - "initial value [mol m-3]": 1.19e-05 - }, - "O2": { - "initial value [mol m-3]": 0.75 - }, - "O3": { - "initial value [mol m-3]": 8.1e-06 - } + "box model options": { + "grid": "box", + "chemistry time step [min]": 1.0, + "output time step [min]": 1.0, + "simulation length [day]": 3.0 + }, + "chemical species": { + "Ar": { + "initial value [mol m-3]": 7.71e-3 }, - "environmental conditions": { - "temperature": { - "initial value [K]": 206.6374207 - }, - "pressure": { - "initial value [Pa]": 6152.049805 - } + "CO2": { + "initial value [mol m-3]": 3.08e-4 + }, + "H2O": { + "initial value [mol m-3]": 2.31e-2 + }, + "O": { + "initial value [mol m-3]": 3.58e-11 + }, + "O1D": { + "initial value [mol m-3]": 1.83e-17 + }, + "O2": { + "initial value [mol m-3]": 1.62e-1 + }, + "O3": { + "initial value [mol m-3]": 6.43e-6 + }, + "N2": { + "initial value [mol m-3]": 6.01e-1 + } + }, + "environmental conditions": { + "temperature": { + "initial value [K]": 217.6 }, - "evolving conditions": { - "evolving_conditions.csv": {} - }, - "initial conditions": {}, - "model components": [ - { - "type": "CAMP", - "configuration file": "camp_data/config.json", - "override species": { - "M": { - "mixing ratio mol mol-1": 1 - } - }, - "suppress output": { - "M": {} - } + "pressure": { + "initial value [Pa]": 1394.3 + } + }, + "evolving conditions": { + "conditions_Boulder.csv": { + "linear combinations": {} + } + }, + "model components": [ + { + "type": "CAMP", + "configuration file": "camp_data/config.json", + "override species": { + "M": { + "mixing ratio mol mol-1": 1.0 } - ] + }, + "suppress output": { + "M": {} + } + } + ] } \ No newline at end of file diff --git a/src/acom_music_box/examples/configs/flow_tube/camp_data/config.json b/src/acom_music_box/examples/configs/flow_tube/camp_data/config.json index 59ac630a..127231d4 100644 --- a/src/acom_music_box/examples/configs/flow_tube/camp_data/config.json +++ b/src/acom_music_box/examples/configs/flow_tube/camp_data/config.json @@ -1,6 +1,7 @@ { - "camp-files": [ - "species.json", - "reactions.json" - ] -} \ No newline at end of file + "camp-files" : [ + "species.json", + "reactions.json", + "tolerance.json" + ] +} diff --git a/src/acom_music_box/examples/configs/flow_tube/camp_data/reactions.json b/src/acom_music_box/examples/configs/flow_tube/camp_data/reactions.json index 100a53d2..71c015f9 100644 --- a/src/acom_music_box/examples/configs/flow_tube/camp_data/reactions.json +++ b/src/acom_music_box/examples/configs/flow_tube/camp_data/reactions.json @@ -1,63 +1,36 @@ { - "camp-data": [ + "camp-data": [ + { + "name": "Flow Tube", + "type": "MECHANISM", + "reactions": [ { - "name": "music box interactive configuration", - "type": "MECHANISM", - "reactions": [ - { - "type": "PHOTOLYSIS", - "reactants": { - "SOA2": {} - }, - "products": { - "irr__3fddcf85-062e-4a73-be2c-8f3bbe3af3da": { - "yield": 1 - } - }, - "MUSICA name": "LOSS_SOA2 wall loss", - "scaling factor": 1 - }, - { - "type": "PHOTOLYSIS", - "reactants": { - "SOA1": {} - }, - "products": { - "irr__49b12001-dc96-4a05-9715-e3cd05cb37d5": { - "yield": 1 - } - }, - "MUSICA name": "LOSS_SOA1 wall loss", - "scaling factor": 1 - }, - { - "type": "ARRHENIUS", - "reactants": { - "O3": { - "qty": 1 - }, - "a-pinene": { - "qty": 1 - } - }, - "products": { - "SOA1": { - "yield": 0.18 - }, - "SOA2": { - "yield": 0.09 - }, - "irr__d726e081-c0f1-4649-8947-4919aefd6ac8": { - "yield": 1 - } - }, - "A": 8.8e-17, - "B": 0, - "D": 300, - "E": 0, - "Ea": 0 - } - ] + "type": "ARRHENIUS", + "reactants": { + "O3": {}, + "a-pinene": {} + }, + "products": { + "SOA1": { + "yield": 0.18 + }, + "SOA2": { + "yield": 0.09 + } + }, + "A": 8.8e-17 + }, + { + "type": "FIRST_ORDER_LOSS", + "species": "SOA1", + "MUSICA name": "SOA1 wall loss" + }, + { + "type": "FIRST_ORDER_LOSS", + "species": "SOA2", + "MUSICA name": "SOA2 wall loss" } - ] -} \ No newline at end of file + ] + } + ] +} diff --git a/src/acom_music_box/examples/configs/flow_tube/camp_data/species.json b/src/acom_music_box/examples/configs/flow_tube/camp_data/species.json index a93a0048..a35525ad 100644 --- a/src/acom_music_box/examples/configs/flow_tube/camp_data/species.json +++ b/src/acom_music_box/examples/configs/flow_tube/camp_data/species.json @@ -1,40 +1,29 @@ { - "camp-data": [ - { - "type": "RELATIVE_TOLERANCE", - "value": 0.0001 - }, - { - "name": "M", - "type": "CHEM_SPEC" - }, - { - "name": "a-pinene", - "type": "CHEM_SPEC" - }, - { - "name": "O3", - "type": "CHEM_SPEC" - }, - { - "name": "SOA1", - "type": "CHEM_SPEC" - }, - { - "name": "SOA2", - "type": "CHEM_SPEC" - }, - { - "name": "irr__3fddcf85-062e-4a73-be2c-8f3bbe3af3da", - "type": "CHEM_SPEC" - }, - { - "name": "irr__49b12001-dc96-4a05-9715-e3cd05cb37d5", - "type": "CHEM_SPEC" - }, - { - "name": "irr__d726e081-c0f1-4649-8947-4919aefd6ac8", - "type": "CHEM_SPEC" - } - ] -} \ No newline at end of file + "camp-data": [ + { + "name": "M", + "type": "CHEM_SPEC", + "tracer type": "THIRD_BODY", + "__description": "Third-body molecule. This is any molecule present in the system." + }, + { + "type": "CHEM_SPEC", + "name": "a-pinene" + }, + { + "type": "CHEM_SPEC", + "name": "O3", + "__description": "ozone" + }, + { + "type": "CHEM_SPEC", + "name": "SOA1", + "__description": "moderate volatility SOA precursor from a-pinene oxidation" + }, + { + "type": "CHEM_SPEC", + "name": "SOA2", + "__description": "low volatility SOA precursor from a-pinene oxidation" + } + ] +} diff --git a/src/acom_music_box/examples/configs/flow_tube/camp_data/tolerance.json b/src/acom_music_box/examples/configs/flow_tube/camp_data/tolerance.json new file mode 100644 index 00000000..08b6f3c0 --- /dev/null +++ b/src/acom_music_box/examples/configs/flow_tube/camp_data/tolerance.json @@ -0,0 +1,8 @@ +{ + "camp-data" : [ + { + "type" : "RELATIVE_TOLERANCE", + "value" : 1.0e-4 + } + ] +} diff --git a/src/acom_music_box/examples/configs/flow_tube/initial_reaction_rates.csv b/src/acom_music_box/examples/configs/flow_tube/initial_reaction_rates.csv new file mode 100644 index 00000000..c9bfecf9 --- /dev/null +++ b/src/acom_music_box/examples/configs/flow_tube/initial_reaction_rates.csv @@ -0,0 +1,2 @@ +LOSS.SOA1 wall loss.s-1,LOSS.SOA2 wall loss.s-1 +0.01,0.05 diff --git a/src/acom_music_box/examples/configs/flow_tube/my_config.json b/src/acom_music_box/examples/configs/flow_tube/my_config.json index e431ca7d..ffed104b 100644 --- a/src/acom_music_box/examples/configs/flow_tube/my_config.json +++ b/src/acom_music_box/examples/configs/flow_tube/my_config.json @@ -3,7 +3,7 @@ "grid": "box", "chemistry time step [sec]": 1.0, "output time step [sec]": 1.0, - "simulation length [sec]": 3600.0 + "simulation length [hr]": 1.0 }, "chemical species": { "a-pinene": { @@ -11,39 +11,19 @@ }, "O3": { "initial value [mol m-3]": 2e-05 - }, - "M": { - "initial value [mol m-3]": 0 - }, - "SOA1": { - "initial value [mol m-3]": 0 - }, - "SOA2": { - "initial value [mol m-3]": 0 - }, - "irr__3fddcf85-062e-4a73-be2c-8f3bbe3af3da": { - "initial value [mol m-3]": 0 - }, - "irr__49b12001-dc96-4a05-9715-e3cd05cb37d5": { - "initial value [mol m-3]": 0 - }, - "irr__d726e081-c0f1-4649-8947-4919aefd6ac8": { - "initial value [mol m-3]": 0 } }, "environmental conditions": { - "pressure": { - "initial value [Pa]": 101325.0 - }, "temperature": { "initial value [K]": 298.15 + }, + "pressure": { + "initial value [Pa]": 101325.0 } }, - "evolving conditions": { - "evolving_conditions.csv": {} - }, + "evolving conditions": {}, "initial conditions": { - "initial_conditions.csv": {} + "initial_reaction_rates.csv": {} }, "model components": [ { @@ -51,7 +31,7 @@ "configuration file": "camp_data/config.json", "override species": { "M": { - "mixing ratio mol mol-1": 1 + "mixing ratio mol mol-1": 1.0 } }, "suppress output": { diff --git a/tests/integration/expected_results/chapman_test.csv b/tests/integration/expected_results/chapman_test.csv index fbaee920..edbd811d 100644 --- a/tests/integration/expected_results/chapman_test.csv +++ 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From f48c4d6c0ecc1f082d1766fcb1e2a6b35687e1b3 Mon Sep 17 00:00:00 2001 From: Kyle Shores Date: Mon, 16 Sep 2024 16:17:05 -0500 Subject: [PATCH 2/4] moving correct ts1 --- .../examples/configs/ts1/my_config.json | 689 +++++++----------- 1 file changed, 273 insertions(+), 416 deletions(-) diff --git a/src/acom_music_box/examples/configs/ts1/my_config.json b/src/acom_music_box/examples/configs/ts1/my_config.json index cdc8aaf1..bbb1504c 100644 --- a/src/acom_music_box/examples/configs/ts1/my_config.json +++ b/src/acom_music_box/examples/configs/ts1/my_config.json @@ -1,567 +1,424 @@ { + "__source file": "camchem_ic_20110101_biogenic_3s_295e.nc", "box model options": { "grid": "box", "chemistry time step [sec]": 60.0, - "output time step [sec]": 600.0, + "output time step [sec]": 60.0, "simulation length [hour]": 1.0 }, "chemical species": { - "TEPOMUC": { - "initial value [mol m-3]": 2.21e-10 - }, - "NC4CHO": { - "initial value [mol m-3]": 3.67e-11 - }, - "NOA": { - "initial value [mol 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"ISOP": { + "initial value [mol m-3]": 4.66421E-06 }, - "CH3COOOH": { - "initial value [mol m-3]": 7.19e-09 + "PBZNIT": { + "initial value [mol m-3]": 2.16618E-12 }, - "ACBZO2": { - "initial value [mol m-3]": 3.54e-13 + "XYLENES": { + "initial value [mol m-3]": 2.19146E-08 }, - "HNO3": { - "initial value [mol m-3]": 1.04e-07 + "TOLUENE": { + "initial value [mol m-3]": 1.94177E-08 }, - "TERPNIT": { - "initial value [mol m-3]": 8.28e-10 + "XOOH": { + "initial value [mol m-3]": 2.79323E-08 }, - "IVOC": { - "initial value [mol m-3]": 2.06e-09 + "TERPROD2": { + "initial value [mol m-3]": 1.39280E-07 }, - "PHENO2": { - "initial value [mol m-3]": 2.54e-13 + "MEKOOH": { + "initial value [mol m-3]": 9.55992E-11 }, - "RO2": { - "initial value [mol m-3]": 7.13e-12 + "MACR": { + "initial value [mol m-3]": 1.74852E-07 }, - "ISOPNO3": { - "initial value [mol m-3]": 5.35e-13 + "HONITR": { + "initial value [mol m-3]": 5.23959E-10 }, - "SVOC": { - "initial value [mol m-3]": 1.98e-10 + "ISOPNITA": { + "initial value [mol m-3]": 2.76704E-09 }, - "HCN": { - "initial value [mol m-3]": 1.9e-08 + "ISOPNOOH": { + "initial value [mol m-3]": 5.97792E-10 }, - "N2O5": { - "initial value [mol m-3]": 1e-11 + "IEPOX": { + "initial value [mol m-3]": 2.37178E-08 }, - "MTERP": { - "initial value [mol m-3]": 1.09e-09 + "ONITR": { + "initial value [mol m-3]": 8.40003E-11 }, - "MEK": { - "initial value [mol m-3]": 1.04e-08 + "H2SO4": { + "initial value [mol m-3]": 1.85433E-17 }, - "H": { - "initial value [mol m-3]": 9.67e-18 + "N2O": { + "initial value [mol m-3]": 1.96035E-05 }, - "S": { - "initial value [mol m-3]": 1.1e-26 + "NO3": { + "initial value [mol m-3]": 3.71016E-14 }, - "SO": { - "initial value [mol m-3]": 1.22e-20 + "PHENOOH": { + "initial value [mol m-3]": 5.58592E-12 }, - "OCS": { - "initial value [mol m-3]": 1.96e-08 + "PHENOL": { + "initial value [mol m-3]": 1.16092E-11 }, - "SO3": { - "initial value [mol m-3]": 1.75e-17 + "XYLOL": { + "initial value [mol m-3]": 1.17105E-10 }, - "ISOPNITB": { - "initial value [mol m-3]": 1.05e-09 + "ROOH": { + "initial value [mol m-3]": 1.70912E-08 }, - "SOAG4": { - "initial value [mol m-3]": 2.25e-08 + "O3": { + "initial value [mol m-3]": 4.18994E-07 }, - "SOAG3": { - "initial value [mol m-3]": 4.27e-09 + "TERPOOH": { + "initial value [mol m-3]": 2.04189E-08 }, - "SOAG2": { - "initial value [mol m-3]": 1.4e-09 + "TOLOOH": { + "initial value [mol m-3]": 2.34333E-10 }, - "SOAG1": { - "initial value [mol m-3]": 2.14e-10 + "XYLENOOH": { + "initial value [mol m-3]": 9.98592E-10 }, - "SOAG0": { - "initial value [mol m-3]": 3.33e-11 + "XYLOLOOH": { + "initial value [mol m-3]": 1.60548E-11 }, - "MACROOH": { - "initial value [mol m-3]": 1.21e-09 + "CO": { + "initial value [mol m-3]": 4.31244E-06 }, - "MVK": { - "initial value [mol m-3]": 2.61e-08 + "CH3COOH": { + "initial value [mol m-3]": 4.13627E-08 }, - "PAN": { - "initial value [mol m-3]": 4.25e-08 + "CH3CHO": { + "initial value [mol m-3]": 1.62908E-07 }, - "BZOO": { - "initial value [mol m-3]": 8.81e-13 + "BIGALD1": { + "initial value [mol m-3]": 8.84711E-13 }, - "BENZO2": { - "initial value [mol m-3]": 2.09e-13 + "ALKOOH": { + "initial value [mol m-3]": 1.20674E-09 }, - "F": { - "initial value [mol m-3]": 3.89e-28 + "BENZOOH": { + "initial value [mol m-3]": 5.33073E-11 }, - "HF": { - "initial value [mol m-3]": 1.81e-11 + "HO2NO2": { + "initial value [mol m-3]": 4.13369E-11 }, - "COFCL": { - "initial value [mol m-3]": 7.92e-12 + "C3H7OOH": { + "initial value [mol m-3]": 2.21604E-10 }, - "COF2": { - "initial value [mol m-3]": 5.24e-11 + "NH3": { + "initial value [mol m-3]": 3.60991E-09 }, - "C6H5OOH": { - "initial value [mol m-3]": 4.2e-10 + "TERP2OOH": { + "initial value [mol m-3]": 3.01647E-08 }, - "BZOOH": { - "initial value [mol m-3]": 2.68e-11 + "POOH": { + "initial value [mol m-3]": 8.23568E-09 }, - "ALKNIT": { - "initial value [mol m-3]": 8.72e-10 + "NOA": { + "initial value [mol m-3]": 3.43041E-10 }, - "N2": { - "initial value [mol m-3]": 33.1007671 + "NC4CHO": { + "initial value [mol m-3]": 5.59321E-11 }, - "O2": { - "initial value [mol m-3]": 8.90261411 + "TEPOMUC": { + "initial value [mol m-3]": 1.86716E-11 } }, "environmental conditions": { "temperature": { - "initial value [K]": 287.45 + "initial value [K]": 299.55169 }, "pressure": { - "initial value [Pa]": 1013.199 + "initial value [Pa]": 99255.610 } }, "evolving conditions": {}, From 07e548e0b8e0f91c8e74f531297634e727562399 Mon Sep 17 00:00:00 2001 From: Kyle Shores Date: Mon, 16 Sep 2024 16:29:46 -0500 Subject: [PATCH 3/4] another name correction --- src/acom_music_box/examples/examples.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/acom_music_box/examples/examples.py b/src/acom_music_box/examples/examples.py index d030e26c..9535a51e 100644 --- a/src/acom_music_box/examples/examples.py +++ b/src/acom_music_box/examples/examples.py @@ -22,7 +22,7 @@ def from_config(cls, display_name, folder_name, short_name, description): class _Examples: CarbonBond5 = Example.from_config( - display_name='Carbon Bond IV', + display_name='Carbon Bond V', short_name='CB5', folder_name='carbon_bond_5', description='Carbon bond 5') @@ -42,7 +42,7 @@ class _Examples: folder_name='analytical', description='An example of an analytical solution to a simple chemical system') TS1 = Example.from_config( - display_name='Tropical Stratosphere 1', + display_name='Troposphere-Stratosphere 1', short_name='TS1', folder_name='ts1', description='Many species involved in tropospheric-stratospheric chemistry') From 0e7b0009b17eebd001393f2aa07f55abf5890fd4 Mon Sep 17 00:00:00 2001 From: Kyle Shores Date: Tue, 17 Sep 2024 10:30:24 -0500 Subject: [PATCH 4/4] correcting example --- .../configs/flow_tube/evolving_conditions.csv | 1 - src/acom_music_box/examples/examples.py | 13 +++++++++++-- 2 files changed, 11 insertions(+), 3 deletions(-) delete mode 100644 src/acom_music_box/examples/configs/flow_tube/evolving_conditions.csv diff --git a/src/acom_music_box/examples/configs/flow_tube/evolving_conditions.csv b/src/acom_music_box/examples/configs/flow_tube/evolving_conditions.csv deleted file mode 100644 index d3f5a12f..00000000 --- a/src/acom_music_box/examples/configs/flow_tube/evolving_conditions.csv +++ /dev/null @@ -1 +0,0 @@ - diff --git a/src/acom_music_box/examples/examples.py b/src/acom_music_box/examples/examples.py index 9535a51e..792ec325 100644 --- a/src/acom_music_box/examples/examples.py +++ b/src/acom_music_box/examples/examples.py @@ -48,8 +48,8 @@ class _Examples: description='Many species involved in tropospheric-stratospheric chemistry') @classmethod - def get_all(cls): - return [cls.CarbonBond5, cls.Chapman, cls.FlowTube, cls.Analytical, cls.TS1] + def get_all(self): + return [self.CarbonBond5, self.Chapman, self.FlowTube, self.Analytical, self.TS1] def __iter__(self): return iter(self.get_all()) @@ -58,6 +58,15 @@ def __getattr__(self, item): if hasattr(self, item): return getattr(self, item) raise AttributeError(f"'{self.__class__.__name__}' object has no attribute '{item}'") + + def __getitem__(self, item): + return self.get_all()[item] + + def __repr__(self): + return f'Eamples: {self.get_all()}' + + def __str__(self): + return f'Eamples: {self.get_all()}' Examples = _Examples()