From 392f3a0cbf62e96773c60eddf15f578b54482f16 Mon Sep 17 00:00:00 2001 From: alexjamesgarza Date: Thu, 11 Apr 2024 14:24:23 -0500 Subject: [PATCH 1/5] does not add rel tolerance to species list --- src/acom_music_box/music_box.py | 12 +-- src/acom_music_box/music_box_species_list.py | 7 +- .../chapman_config/camp_data/species.json | 81 +++++++++++++- .../wall_loss_config/camp_data/species.json | 41 ++++++- tests/configs/wall_loss_config/my_config.json | 42 +++++++- tests/output.csv | 102 ------------------ tests/test_analytical.py | 2 +- 7 files changed, 172 insertions(+), 115 deletions(-) delete mode 100644 tests/output.csv diff --git a/src/acom_music_box/music_box.py b/src/acom_music_box/music_box.py index 6fb54dbe..856d956f 100644 --- a/src/acom_music_box/music_box.py +++ b/src/acom_music_box/music_box.py @@ -182,11 +182,11 @@ def generateSpeciesConfig(self): speciesArray = [] #Adds relative tolerance if value is set - # if(self.species_list.relative_tolerance != None): - # relativeTolerance = {} - # relativeTolerance["Type"] = "RELATIVE_TOLERANCE" - # relativeTolerance["value"] = self.species_list.relative_tolerance - # speciesArray.append(relativeTolerance) + if(self.species_list.relative_tolerance != None): + relativeTolerance = {} + relativeTolerance["Type"] = "RELATIVE_TOLERANCE" + relativeTolerance["value"] = self.species_list.relative_tolerance + speciesArray.append(relativeTolerance) #Adds species to config for species in self.species_list.species: @@ -588,7 +588,7 @@ def order_species_concentrations(self, curr_conditions, species_constant_orderin 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/src/acom_music_box/music_box_species_list.py b/src/acom_music_box/music_box_species_list.py index 897942c6..a514973d 100644 --- a/src/acom_music_box/music_box_species_list.py +++ b/src/acom_music_box/music_box_species_list.py @@ -12,7 +12,7 @@ class SpeciesList: relativeTolerance (float): The relative tolerance for the species list. """ - def __init__(self, species=None, relative_tolerance=0.0): + def __init__(self, species=None, relative_tolerance=1.0e-4): """ Initializes a new instance of the SpeciesList class. @@ -66,8 +66,9 @@ def from_config_JSON(cls, path_to_json, config_JSON): species_data = json.load(species_file) #loads species by names from camp files for properties in species_data['camp-data']: - name = properties.get('name') - species_from_json.append(Species(name, None, None, None, None)) + if properties.get('name') is not None: + name = properties.get('name') + species_from_json.append(Species(name, None, None, None, None)) #chceks if species are in the config file and updates attributes accordingly diff --git a/tests/configs/chapman_config/camp_data/species.json b/tests/configs/chapman_config/camp_data/species.json index 3e132f84..11b6dce1 100644 --- a/tests/configs/chapman_config/camp_data/species.json +++ b/tests/configs/chapman_config/camp_data/species.json @@ -1 +1,80 @@ -{"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 +{ + "camp-data": [ + {"type" : "RELATIVE_TOLERANCE", + "value" : 1e-4 + }, + { + "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/tests/configs/wall_loss_config/camp_data/species.json b/tests/configs/wall_loss_config/camp_data/species.json index 35f638e3..0c31457f 100644 --- a/tests/configs/wall_loss_config/camp_data/species.json +++ b/tests/configs/wall_loss_config/camp_data/species.json @@ -1 +1,40 @@ -{"camp-data": [{"name": "M", "type": "CHEM_SPEC", "tracer type": "CONSTANT"}, {"name": "a-pinene", "type": "CHEM_SPEC"}, {"name": "O3", "type": "CHEM_SPEC"}, {"name": "SOA1", "type": "CHEM_SPEC"}, {"name": "SOA2", "type": "CHEM_SPEC"}, {"name": "irr__b27a3f9c-d866-409c-ba72-dd9b12620387", "type": "CHEM_SPEC"}, {"name": "irr__da4d4fe9-644a-4824-9394-e79d2fbd460f", "type": "CHEM_SPEC"}, {"name": "irr__f290a9b8-ac95-47cf-958b-f73a1e7fcd48", "type": "CHEM_SPEC"}]} \ No newline at end of file +{ + "camp-data": [ + {"type" : "RELATIVE_TOLERANCE", + "value" : 1e-4 + }, + { + "name": "M", + "type": "CHEM_SPEC", + "tracer type": "CONSTANT" + }, + { + "name": "a-pinene", + "type": "CHEM_SPEC" + }, + { + "name": "O3", + "type": "CHEM_SPEC" + }, + { + "name": "SOA1", + "type": "CHEM_SPEC" + }, + { + "name": "SOA2", + "type": "CHEM_SPEC" + }, + { + "name": "irr__b27a3f9c-d866-409c-ba72-dd9b12620387", + "type": "CHEM_SPEC" + }, + { + "name": "irr__da4d4fe9-644a-4824-9394-e79d2fbd460f", + "type": "CHEM_SPEC" + }, + { + "name": "irr__f290a9b8-ac95-47cf-958b-f73a1e7fcd48", + "type": "CHEM_SPEC" + } + ] +} \ No newline at end of file diff --git a/tests/configs/wall_loss_config/my_config.json b/tests/configs/wall_loss_config/my_config.json index 06b02e18..b2a1eddc 100644 --- a/tests/configs/wall_loss_config/my_config.json +++ b/tests/configs/wall_loss_config/my_config.json @@ -1 +1,41 @@ -{"box model options": {"grid": "box", "chemistry time step [sec]": 1, "output time step [sec]": 1, "simulation length [hr]": 1}, "chemical species": {"a-pinene": {"initial value [mol m-3]": 8e-08}, "O3": {"initial value [mol m-3]": 2e-05}}, "environmental conditions": {"temperature": {"initial value [K]": 298.15}, "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}}, "suppress output": {"M": {}}}]} \ No newline at end of file +{ + "box model options": { + "grid": "box", + "chemistry time step [sec]": 1, + "output time step [sec]": 1, + "simulation length [hr]": 1 + }, + "chemical species": { + "a-pinene": { + "initial value [mol m-3]": 8e-08 + }, + "O3": { + "initial value [mol m-3]": 2e-05 + } + }, + "environmental conditions": { + "temperature": { + "initial value [K]": 298.15 + }, + "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 + } + }, + "suppress output": { + "M": {} + } + } + ] +} \ No newline at end of file diff --git a/tests/output.csv b/tests/output.csv deleted file mode 100644 index 698363a0..00000000 --- a/tests/output.csv +++ /dev/null @@ -1,102 +0,0 @@ -time,ENV.temperature,ENV.pressure,CONC.A,CONC.B,CONC.C,CONC.irr__089f1f45-4cd8-4278-83d5-d638e98e4315,CONC.irr__2a109b21-bb24-41ae-8f06-7485fd36f1a7 -0,272.5,101253.3,1.0,0.0,0.0,0,0 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-97.0,272.5,101253.3,0.6274178129093014,2.6389355042711705e-09,0.37258218445175906,0.37258218445175906,0.3725821870906945 -98.0,272.5,101253.3,0.6244099309183017,2.6262842750338274e-09,0.3755900664554104,0.3755900664554104,0.3755900690816947 -99.0,272.5,101253.3,0.6214164689101035,2.6136936966160904e-09,0.378583528476199,0.378583528476199,0.37858353108989273 -100.0,272.5,101253.3,0.6184373577543674,2.6011634782539623e-09,0.38156263964446524,0.38156263964446524,0.38156264224562875 diff --git a/tests/test_analytical.py b/tests/test_analytical.py index 46dbdb86..f5e24dde 100644 --- a/tests/test_analytical.py +++ b/tests/test_analytical.py @@ -20,7 +20,7 @@ def test_run(self): #solves and saves output - output = box_model.solve(path_to_output="output.csv") + output = box_model.solve() conc_a_index = output[0].index('CONC.A') conc_b_index = output[0].index('CONC.B') From e07ad12f3518f0ab122b4d4b2324c1eb7c3ac777 Mon Sep 17 00:00:00 2001 From: alexjamesgarza Date: Fri, 12 Apr 2024 12:57:25 -0500 Subject: [PATCH 2/5] updates m according to temp and pressure --- src/acom_music_box/music_box.py | 12 +- tests/chapman_test.csv | 2162 +++++++++++++++++ .../chapman_config/camp_data/reactions.json | 4 +- tests/configs/chapman_config/my_config.json | 52 +- .../wall_loss_config/camp_data/species.json | 1 + tests/test_chapman.py | 2 +- 6 files changed, 2228 insertions(+), 5 deletions(-) create mode 100644 tests/chapman_test.csv 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 @@ 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+432000.0,206.6374207,6152.049805,2.88000000000069e-15,9.914399796979109e-12,2.3716799514342177e-08,1.19e-05,0.0,0.0334,0.00146,8.099999806549659e-06,8.398177880660477e-22,3.580772136435661,1.3828510765396548e-13,2.372655092641386e-08,3.04626168010188e-14,1.9598950368051228e-12,7.954504759334213e-12,0.7500000000002212 diff --git a/tests/configs/chapman_config/camp_data/reactions.json b/tests/configs/chapman_config/camp_data/reactions.json index e2a92616..efce6be3 100644 --- a/tests/configs/chapman_config/camp_data/reactions.json +++ b/tests/configs/chapman_config/camp_data/reactions.json @@ -129,7 +129,7 @@ "O1D": { "qty": 1 }, - "N2": { + "M": { "qty": 1 } }, @@ -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: From 57c9cf118c781f53ceb16870f1b188111cecee73 Mon Sep 17 00:00:00 2001 From: alexjamesgarza Date: Fri, 12 Apr 2024 13:23:06 -0500 Subject: [PATCH 3/5] commented out concentration array override --- src/acom_music_box/music_box.py | 6 +- tests/chapman_test.csv | 4320 +++++++++++++++---------------- 2 files changed, 2164 insertions(+), 2162 deletions(-) diff --git a/src/acom_music_box/music_box.py b/src/acom_music_box/music_box.py index f133c172..65436147 100644 --- a/src/acom_music_box/music_box.py +++ b/src/acom_music_box/music_box.py @@ -467,8 +467,9 @@ def solve(self, path_to_output = None): #overrides concentrations if specified by conditions - if(len(curr_conditions.get_concentration_array()) != 0): - ordered_concentrations = self.order_species_concentrations(curr_conditions, species_constant_ordering) + # if(len(curr_conditions.get_concentration_array()) != 0): + # print("HERE") + # ordered_concentrations = self.order_species_concentrations(curr_conditions, species_constant_ordering) ordered_rate_constants = self.order_reaction_rates(curr_conditions, rate_constant_ordering) @@ -485,6 +486,7 @@ def solve(self, path_to_output = None): #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) + diff --git a/tests/chapman_test.csv b/tests/chapman_test.csv index 9362b7ba..96f30a33 100644 --- a/tests/chapman_test.csv +++ b/tests/chapman_test.csv @@ -1,2162 +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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+431800.0,206.6374207,6152.049805,7.605517150237203e-10,1.5740031178736982e-05,0.0005764408058934793,1.19e-05,0.0,0.0334,0.00146,8.096076619657132e-06,2.926956183330162e-21,1.0,8.741727766009683e-13,0.0005921796354972378,2.7218053685000775e-09,7.3777246026530275e-06,8.362306577241779e-06,0.7500000058846281 +432000.0,206.6374207,6152.049805,7.605563590237567e-10,1.5740048374803737e-05,0.0005764854476599619,1.19e-05,0.0,0.0334,0.00146,8.096076597761745e-06,1.9903301992728555e-21,1.0,4.949259849684959e-13,0.0005922242946431071,2.7220105835895497e-09,7.37773266285593e-06,8.362315713105636e-06,0.7500000058848503 From 22358fc321fa7f2a32401a2ba36d8601cba6f9a8 Mon Sep 17 00:00:00 2001 From: alexjamesgarza Date: Fri, 12 Apr 2024 13:47:05 -0500 Subject: [PATCH 4/5] changed Type to type --- src/acom_music_box/music_box.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/acom_music_box/music_box.py b/src/acom_music_box/music_box.py index 65436147..28441257 100644 --- a/src/acom_music_box/music_box.py +++ b/src/acom_music_box/music_box.py @@ -184,7 +184,7 @@ def generateSpeciesConfig(self): #Adds relative tolerance if value is set if(self.species_list.relative_tolerance != None): relativeTolerance = {} - relativeTolerance["Type"] = "RELATIVE_TOLERANCE" + relativeTolerance["type"] = "RELATIVE_TOLERANCE" relativeTolerance["value"] = self.species_list.relative_tolerance speciesArray.append(relativeTolerance) From d16c12cfa6704f9420a5ba86512b395f745123ff Mon Sep 17 00:00:00 2001 From: alexjamesgarza Date: Fri, 12 Apr 2024 14:03:21 -0500 Subject: [PATCH 5/5] removes unecessary code --- src/acom_music_box/music_box.py | 8 - tests/chapman_test.csv | 4320 +++++++++++++++---------------- 2 files changed, 2160 insertions(+), 2168 deletions(-) diff --git a/src/acom_music_box/music_box.py b/src/acom_music_box/music_box.py index 28441257..0a322202 100644 --- a/src/acom_music_box/music_box.py +++ b/src/acom_music_box/music_box.py @@ -455,21 +455,13 @@ def solve(self, path_to_output = None): #iterates evolvings conditons if enough time has elapsed while(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): next_conditions_index += 1 next_conditions = self.evolving_conditions.conditions[next_conditions_index] next_conditions_time = self.evolving_conditions.times[next_conditions_index] - - - #overrides concentrations if specified by conditions - # if(len(curr_conditions.get_concentration_array()) != 0): - # print("HERE") - # ordered_concentrations = self.order_species_concentrations(curr_conditions, species_constant_ordering) ordered_rate_constants = self.order_reaction_rates(curr_conditions, rate_constant_ordering) diff --git a/tests/chapman_test.csv b/tests/chapman_test.csv index 96f30a33..fbaee920 100644 --- a/tests/chapman_test.csv +++ b/tests/chapman_test.csv @@ -1,2162 +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 -200.0,206.6374207,6152.049805,1.0350000000000061e-16,1.909979998920325e-12,9.91439999439558e-11,1.19e-05,0.0,0.0334,0.00146,8.099999995059969e-06,7.672341460057386e-22,1.0,4.2179096110187926e-15,1.0104950447071557e-10,4.645617822752374e-16,8.952527623622874e-13,1.0147272357907975e-12,0.7500000000000051 -400.0,206.6374207,6152.049805,3.150000000000021e-16,5.919479996597891e-12,3.0617999982395913e-10,1.19e-05,0.0,0.0334,0.00146,8.099999995464893e-06,4.2168594286392838e-22,1.0,2.2954773780439204e-15,3.1209637952077476e-10,1.4348219822536259e-15,2.7746001651585343e-12,3.1448798310176623e-12,0.7500000000000051 -600.0,206.6374207,6152.049805,4.232700000000031e-16,8.067599995435629e-12,4.1650199976426565e-10,1.19e-05,0.0,0.0334,0.00146,8.09999999574331e-06,2.2060422011695254e-22,1.0,1.1994659521802771e-15,4.24567294941332e-10,1.9518921964703482e-15,3.7814747737328615e-12,4.2861252214821605e-12,0.7500000000000052 -800.0,206.6374207,6152.049805,4.646250000000035e-16,8.985653995006475e-12,4.645673997418035e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996292202e-06,4.783011852417338e-23,1.0,2.8287747890656023e-16,4.735515230185528e-10,2.1770907307962067e-15,4.211788379143899e-12,4.773865615814747e-12,0.7500000000000047 -1000.0,206.6374207,6152.049805,4.731300000000034e-16,9.201535194908205e-12,4.772422797360381e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996345973e-06,1.9444407367507326e-23,1.0,1.2758592408646208e-16,4.864423972501769e-10,2.2363548265496483e-15,4.3129769993212865e-12,4.888558195567478e-12,0.7500000000000044 -1200.0,206.6374207,6152.049805,4.761720000000034e-16,9.286001994870204e-12,4.827778197335484e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996374477e-06,7.242846519448394e-24,1.0,5.3494144335027463e-17,4.920624583859511e-10,2.2621923171114073e-15,4.352568584614291e-12,4.933433410248677e-12,0.7500000000000044 -1400.0,206.6374207,6152.049805,4.76966700000004e-16,9.30563153486148e-12,4.844457717328067e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996407032e-06,7.399026498334171e-25,1.0,7.014426955996714e-18,4.937500802357059e-10,2.2699509362014272e-15,4.361769413902514e-12,4.9438621209582416e-12,0.7500000000000044 -1600.0,206.6374207,6152.049805,4.771777500000048e-16,9.308707914860101e-12,4.847208477326843e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996409612e-06,2.479357164350235e-25,1.0,2.2977086748298673e-18,4.940282364756142e-10,2.271229722864021e-15,4.363211385910054e-12,4.9454965289498305e-12,0.7500000000000044 -1800.0,206.6374207,6152.049805,4.772817000000049e-16,9.309829602859597e-12,4.848080361326454e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996410615e-06,1.0132176128330153e-25,1.0,6.941412719139964e-19,4.941165479690421e-10,2.2716357233189717e-15,4.3637371475835685e-12,4.9460924552759665e-12,0.7500000000000044 -2000.0,206.6374207,6152.049805,4.773085425000047e-16,9.310206350059425e-12,4.848218628326393e-10,1.19e-05,0.0,0.0334,0.00146,8.09999999641118e-06,1.7218842668955333e-26,1.0,5.250224591926908e-20,4.941307520462582e-10,2.2717010246924196e-15,4.36391373789958e-12,4.9462926121598816e-12,0.7500000000000044 -2200.0,206.6374207,6152.049805,4.77309749670005e-16,9.310268655259395e-12,4.848238068326386e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411203e-06,3.904499471418454e-27,1.0,1.5619602152412676e-20,4.9413275838153e-10,2.271710248554476e-15,4.363942941819228e-12,4.946325713440224e-12,0.7500000000000044 -2400.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280727499392e-12,4.84824429884638e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411212e-06,4.7244443604163375e-28,1.0,5.444952526485351e-21,4.941333935130386e-10,2.2717131684879037e-15,4.363948600363409e-12,4.946332127136043e-12,0.7500000000000044 -2600.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280969877304e-12,4.848245404010373e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,1.4056198097106467e-31,1.0,2.7386476221360576e-22,4.94133504276479e-10,2.271713677708222e-15,4.363948713971665e-12,4.9463322559057e-12,0.7500000000000044 -2800.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,2.0693847198517845e-46,1.0,1.0365735567736127e-30,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -3000.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,1.5707542552840404e-157,1.0,2.2986779987605987e-58,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -3200.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,1.130405250144136e-113,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -3400.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,3.732941517197845e-155,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -3600.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,1.2327306838969724e-196,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -3800.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,6.062115867617232e-252,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -4000.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,2.001894807316171e-293,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -4200.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -4400.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -4600.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -4800.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -5000.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -5200.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -5400.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -5600.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -5800.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -6000.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -6200.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -6400.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -6600.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -6800.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -7000.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -7200.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -7400.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -7600.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -7800.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 -8000.0,206.6374207,6152.049805,4.773097570050052e-16,9.310280970227222e-12,4.848245469620371e-10,1.19e-05,0.0,0.0334,0.00146,8.099999996411215e-06,0.0,1.0,0.0,4.941335108380725e-10,2.271713707874284e-15,4.3639487141356805e-12,4.9463322560916025e-12,0.7500000000000044 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