diff --git a/src/acom_music_box/music_box.py b/src/acom_music_box/music_box.py index 856d956f..f133c172 100644 --- a/src/acom_music_box/music_box.py +++ b/src/acom_music_box/music_box.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])] @@ -428,6 +429,7 @@ def solve(self, path_to_output = None): ordered_concentrations = self.order_species_concentrations(curr_conditions, species_constant_ordering) ordered_rate_constants = self.order_reaction_rates(curr_conditions, rate_constant_ordering) + output_array.append(headers) @@ -473,6 +475,14 @@ def solve(self, path_to_output = None): else: next_conditions = None + + #updates M accordingly + if 'M' in species_constant_ordering: + BOLTZMANN_CONSTANT = 1.380649e-23 + AVOGADRO_CONSTANT = 6.02214076e23; + GAS_CONSTANT = BOLTZMANN_CONSTANT * AVOGADRO_CONSTANT + ordered_concentrations[species_constant_ordering['M']] = curr_conditions.pressure / (GAS_CONSTANT * curr_conditions.temperature) + #solves and updates concentration values in concentration array musica.micm_solve(self.solver, self.box_model_options.chem_step_time, curr_conditions.temperature, curr_conditions.pressure, ordered_concentrations, ordered_rate_constants) @@ -582,13 +592,13 @@ def order_reaction_rates(self, curr_conditions, rate_constant_ordering): @classmethod def order_species_concentrations(self, curr_conditions, species_constant_ordering): concentrations = {} + for concentraton in curr_conditions.species_concentrations: concentrations[concentraton.species.name] = concentraton.concentration ordered_concentrations = len(concentrations.keys()) * [0.0] for key, value in concentrations.items(): - print(key) ordered_concentrations[species_constant_ordering[key]] = value return ordered_concentrations diff --git a/tests/chapman_test.csv b/tests/chapman_test.csv new file mode 100644 index 00000000..9362b7ba --- /dev/null +++ b/tests/chapman_test.csv @@ -0,0 +1,2162 @@ +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.N2,CONC.Ar,CONC.CO2,CONC.O3,CONC.O1D,CONC.M,CONC.O,CONC.irr__1fce6ca9-960d-4ef9-9435-b5e4ef3f1534,CONC.irr__071b97cd-d37e-41e1-9ff1-308e3179f910,CONC.irr__93f71f99-b360-451d-b698-cc7f7cfe061b,CONC.irr__d41171b4-5f9b-4c24-9f0c-4a5bc0041ebc,CONC.O2 +0,206.6374207,6152.049805,0,0,0,1.19e-05,0,0.0334,0.00146,8.1e-06,0,0,0,0,0,0,0,0.75 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-137,7 +137,7 @@ "O": { "yield": 1 }, - "N2": { + "M": { "yield": 1 }, "irr__d41171b4-5f9b-4c24-9f0c-4a5bc0041ebc": { diff --git a/tests/configs/chapman_config/my_config.json b/tests/configs/chapman_config/my_config.json index b588648e..821102c7 100644 --- a/tests/configs/chapman_config/my_config.json +++ b/tests/configs/chapman_config/my_config.json @@ -1 +1,51 @@ -{"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}}, "environmental conditions": {"temperature": {"initial value [K]": 206.6374207}, "pressure": {"initial value [Pa]": 6152.049805}}, "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": {}}}]} \ No newline at end of file +{ + "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 + } + }, + "environmental conditions": { + "temperature": { + "initial value [K]": 206.6374207 + }, + "pressure": { + "initial value [Pa]": 6152.049805 + } + }, + "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": {} + } + } + ] +} \ No newline at end of file diff --git a/tests/configs/wall_loss_config/camp_data/species.json b/tests/configs/wall_loss_config/camp_data/species.json index 0c31457f..de3e3346 100644 --- a/tests/configs/wall_loss_config/camp_data/species.json +++ b/tests/configs/wall_loss_config/camp_data/species.json @@ -1,5 +1,6 @@ { "camp-data": [ + {"type" : "RELATIVE_TOLERANCE", "value" : 1e-4 }, diff --git a/tests/test_chapman.py b/tests/test_chapman.py index c7debd66..5f4ceaf0 100644 --- a/tests/test_chapman.py +++ b/tests/test_chapman.py @@ -14,7 +14,7 @@ def test_run(self): box_model.create_solver(camp_path) #solves and saves output - model_output = box_model.solve() + model_output = box_model.solve(path_to_output='chapman_test.csv') #read chapman_test.csv into test_output with open('expected_results/chapman_test.csv', 'r') as file: