From 8cea0c820c9a660357173c076f386818bfec41da Mon Sep 17 00:00:00 2001 From: alexjamesgarza Date: Tue, 2 Apr 2024 13:13:38 -0500 Subject: [PATCH] fixed evolving conditions not setting attributes correctly --- src/box_model.py | 25 +- .../test_config_3/camp_data/config.json | 1 + .../test_config_3/camp_data/reactions.json | 118 + .../test_config_3/camp_data/species.json | 1 + .../test_config_3/evolving_conditions.csv | 2890 +++++++++++++++++ src/configs/test_config_3/my_config.json | 1 + src/music_box_evolving_conditions.py | 5 +- src/output.csv | 2080 ++++++------ src/python_test_3.py | 17 + 9 files changed, 4089 insertions(+), 1049 deletions(-) create mode 100644 src/configs/test_config_3/camp_data/config.json create mode 100644 src/configs/test_config_3/camp_data/reactions.json create mode 100644 src/configs/test_config_3/camp_data/species.json create mode 100644 src/configs/test_config_3/evolving_conditions.csv create mode 100644 src/configs/test_config_3/my_config.json create mode 100644 src/python_test_3.py diff --git a/src/box_model.py b/src/box_model.py index 0657e714..b252c01d 100644 --- a/src/box_model.py +++ b/src/box_model.py @@ -398,10 +398,16 @@ def solve(self, path_to_output = None): next_conditions = None next_conditions_time = 0 next_conditions_index = 0 - if(len(self.evolving_conditions.conditions) != 0): - next_conditions_index = 0 - next_conditions = self.evolving_conditions.conditions[0] - next_conditions_time = self.evolving_conditions.times[0] + if(len(self.evolving_conditions) != 0): + if(self.evolving_conditions.times[0] != 0): + next_conditions_index = 0 + next_conditions = self.evolving_conditions.conditions[0] + next_conditions_time = self.evolving_conditions.times[0] + elif(len(self.evolving_conditions) > 1): + next_conditions_index = 1 + next_conditions = self.evolving_conditions.conditions[1] + next_conditions_time = self.evolving_conditions.times[1] + #initalizes output headers output_array = [] @@ -428,10 +434,9 @@ def solve(self, path_to_output = None): next_output_time = curr_time #runs the simulation at each timestep - + while(curr_time <= self.box_model_options.simulation_length): - #outputs to output_array if enough time has elapsed if(next_output_time <= curr_time): row = [] @@ -445,8 +450,10 @@ def solve(self, path_to_output = None): #iterates evolvings conditons if enough time has elapsed if(next_conditions != None and next_conditions_time <= curr_time): + #curr_conditions = next_conditions curr_conditions.update_conditions(next_conditions) + #iterates next_conditions if there are remaining evolving conditions if(len(self.evolving_conditions) > next_conditions_index + 1): @@ -459,14 +466,17 @@ def solve(self, path_to_output = None): if(len(curr_conditions.get_concentration_array()) != 0): ordered_concentrations = self.order_species_concentrations(curr_conditions, species_constant_ordering) + ordered_rate_constants = self.order_reaction_rates(curr_conditions, rate_constant_ordering) + else: next_conditions = None + #print(ordered_rate_constants) - #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) + #increments time @@ -550,6 +560,7 @@ def order_species_concentrations(self, curr_conditions, species_constant_orderin concentrations[concentraton.species.name] = concentraton.concentration ordered_concentrations = len(concentrations.keys()) * [0.0] + for key, value in concentrations.items(): ordered_concentrations[species_constant_ordering[key]] = value diff --git a/src/configs/test_config_3/camp_data/config.json b/src/configs/test_config_3/camp_data/config.json new file mode 100644 index 00000000..03622f15 --- /dev/null +++ b/src/configs/test_config_3/camp_data/config.json @@ -0,0 +1 @@ +{"camp-files": ["species.json", "reactions.json"]} \ No newline at end of file diff --git a/src/configs/test_config_3/camp_data/reactions.json b/src/configs/test_config_3/camp_data/reactions.json new file mode 100644 index 00000000..f768cde2 --- /dev/null +++ b/src/configs/test_config_3/camp_data/reactions.json @@ -0,0 +1,118 @@ +{ + "camp-data": [ + { + "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__228bcf53-cf76-46cb-b952-68a76a044353": { + "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__2f09b69b-d831-453a-9d3d-716c6df06d9b": { + "yield": 1 + } + } + }, + { + "type": "ARRHENIUS", + "A": 2.15e-11, + "Ea": -1.518e-21, + "B": 0, + "D": 300, + "E": 0, + "reactants": { + "O1D": { + "qty": 1 + }, + "N2": { + "qty": 1 + } + }, + "products": { + "O": { + "yield": 1 + }, + "N2": { + "yield": 1 + }, + "irr__bddff497-90b2-4af9-9b1d-39cb2bc5ea39": { + "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__cf3f20f2-140d-4cb7-a99d-8a37c3c25705": { + "yield": 1 + } + } + } + ] + } + ] +} \ No newline at end of file diff --git a/src/configs/test_config_3/camp_data/species.json b/src/configs/test_config_3/camp_data/species.json new file mode 100644 index 00000000..2f7d99da --- /dev/null +++ b/src/configs/test_config_3/camp_data/species.json @@ -0,0 +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 diff --git a/src/configs/test_config_3/evolving_conditions.csv b/src/configs/test_config_3/evolving_conditions.csv new file mode 100644 index 00000000..799c51ac --- /dev/null +++ b/src/configs/test_config_3/evolving_conditions.csv @@ -0,0 +1,2890 @@ +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 +1350.0,6152.049805,206.6374207,2.33e-21,3.79e-12,3.42e-10 +1500.0,6152.049805,206.6374207,1.18e-21,1.27e-12,1.12e-10 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+433200.0,6152.049805,206.6374207,5.11e-21,1.2199999999999999e-11,1.0300000000000002e-09 diff --git a/src/configs/test_config_3/my_config.json b/src/configs/test_config_3/my_config.json new file mode 100644 index 00000000..b588648e --- /dev/null +++ b/src/configs/test_config_3/my_config.json @@ -0,0 +1 @@ +{"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/src/music_box_evolving_conditions.py b/src/music_box_evolving_conditions.py index bcc6f36a..030cd9b7 100644 --- a/src/music_box_evolving_conditions.py +++ b/src/music_box_evolving_conditions.py @@ -95,7 +95,7 @@ def from_config_JSON(cls, path_to_json ,config_JSON, species_list, reaction_list # Construct the path to the evolving conditions file evolving_conditions_path = os.path.dirname(path_to_json) + "/" + list(config_JSON['evolving conditions'].keys())[0] evolving_conditions = EvolvingConditions.read_conditions_from_file( evolving_conditions_path, species_list, reaction_list) - + return evolving_conditions @@ -178,7 +178,8 @@ def read_conditions_from_file(cls, file_path, species_list, reaction_list): conditions.append(Conditions(pressure, temperature, concentrations, rates)) # Return a new instance of the class with the times and conditions - return cls(times, conditions) + + return cls(times = times, conditions = conditions) #allows len overload for this class diff --git a/src/output.csv b/src/output.csv index 6a05798a..dc46fdbf 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 0,206.6374207,6152.049805,0,0,0,1.19e-05,0.0334,0.00146,0,0,0,0,0.75,8.1e-06,0,0,0,0 -200.0,206.6374207,6152.049805,0.0,0.0,0.0,1.19e-05,0.0334,0.00146,0.0,0.0,0.0,0.0,0.75,8.1e-06,0.0,0.0,0.0,0.0 -400.0,206.6374207,6152.049805,0.0,0.0,0.0,1.19e-05,0.0334,0.00146,0.0,0.0,0.0,0.0,0.75,8.1e-06,0.0,0.0,0.0,0.0 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