From 3081ab8683ddd6b77d307dfb2e089e65eec9d94d Mon Sep 17 00:00:00 2001 From: alexjamesgarza Date: Tue, 16 Apr 2024 13:53:37 -0500 Subject: [PATCH 1/5] fixed inital conditions for reaction rates --- src/acom_music_box/music_box.py | 5 +- src/acom_music_box/music_box_conditions.py | 16 +- .../wall_loss_config/camp_data/reactions.json | 4 +- .../wall_loss_config/initial_conditions.csv | 2 - tests/configs/wall_loss_config/my_config.json | 3 +- tests/expected_results/wall_loss_test.csv | 7200 ++++++++--------- 6 files changed, 3620 insertions(+), 3610 deletions(-) delete mode 100644 tests/configs/wall_loss_config/initial_conditions.csv diff --git a/src/acom_music_box/music_box.py b/src/acom_music_box/music_box.py index 0a322202..3db51698 100644 --- a/src/acom_music_box/music_box.py +++ b/src/acom_music_box/music_box.py @@ -121,8 +121,9 @@ def generateConfig(self, directory): data["initial conditions"] = {} for reaction_rate in self.initial_conditions.reaction_rates: - name = "PHOT." + reaction_rate.reaction.name + ".s-1" - data["initial conditions"][name] = reaction_rate.rate + if(reaction_rate.reaction.reaction_type == "PHOTOLYSIS"): + name = "PHOT." + reaction_rate.reaction.name + ".s-1" + data["initial conditions"][name] = reaction_rate.rate data["model components"] = [ { diff --git a/src/acom_music_box/music_box_conditions.py b/src/acom_music_box/music_box_conditions.py index 89b943bc..23b3fd74 100644 --- a/src/acom_music_box/music_box_conditions.py +++ b/src/acom_music_box/music_box_conditions.py @@ -84,11 +84,22 @@ def from_config_JSON(cls, config_JSON, species_list, reaction_list): # Set initial species concentrations species_concentrations = [] + reaction_rates = [] #reads initial conditions from csv if it is given if 'initial conditions' in config_JSON: - initial_conditions_csv = config_JSON['initial conditions'] + #initial_conditions_csv = config_JSON['initial conditions'] + #read_initial_conditions_from_csv(initial_conditions_csv) + for reaction_rate in config_JSON['initial conditions']: + + match = filter(lambda x: x.name == reaction_rate.split('.')[1], reaction_list.reactions) + + reaction = next(match, None) + + rate = config_JSON['initial conditions'][reaction_rate] + + reaction_rates.append(ReactionRate(reaction, rate)) #reads from config file directly if present if 'chemical species' in config_JSON: @@ -105,13 +116,12 @@ def from_config_JSON(cls, config_JSON, species_list, reaction_list): #TODO: may or may not be necessary # Set initial reaction rates - reaction_rates = [] for reaction in reaction_list.reactions: if reaction.name != None and not any(reac.reaction.name == reaction.name for reac in reaction_rates): reaction_rates.append(ReactionRate(reaction, 0)) - + return cls(pressure, temperature, species_concentrations, reaction_rates) diff --git a/tests/configs/wall_loss_config/camp_data/reactions.json b/tests/configs/wall_loss_config/camp_data/reactions.json index d68a77c0..151b3cd6 100644 --- a/tests/configs/wall_loss_config/camp_data/reactions.json +++ b/tests/configs/wall_loss_config/camp_data/reactions.json @@ -7,7 +7,7 @@ { "type": "PHOTOLYSIS", - + "scaling factor": 1, "MUSICA name": "LOSS_SOA1 wall loss", "reactants": { "SOA1": {} @@ -21,7 +21,7 @@ { "type": "PHOTOLYSIS", - + "scaling factor": 1, "MUSICA name": "LOSS_SOA2 wall loss", "reactants": { "SOA2": {} diff --git a/tests/configs/wall_loss_config/initial_conditions.csv b/tests/configs/wall_loss_config/initial_conditions.csv deleted file mode 100644 index 19f1ddac..00000000 --- a/tests/configs/wall_loss_config/initial_conditions.csv +++ /dev/null @@ -1,2 +0,0 @@ -PHOT.LOSS_SOA1 wall loss.s-1,PHOT.LOSS_SOA2 wall loss.s-1 -0.01,0.05 diff --git a/tests/configs/wall_loss_config/my_config.json b/tests/configs/wall_loss_config/my_config.json index b2a1eddc..3f1994ab 100644 --- a/tests/configs/wall_loss_config/my_config.json +++ b/tests/configs/wall_loss_config/my_config.json @@ -22,7 +22,8 @@ } }, "initial conditions": { - "initial_conditions.csv": {} + "PHOT.LOSS_SOA1 wall loss.s-1": 0.01, + "PHOT.LOSS_SOA2 wall loss.s-1": 0.05 }, "model components": [ { diff --git a/tests/expected_results/wall_loss_test.csv b/tests/expected_results/wall_loss_test.csv index 559d485e..3acbd02d 100644 --- a/tests/expected_results/wall_loss_test.csv +++ b/tests/expected_results/wall_loss_test.csv @@ -1,3602 +1,3602 @@ time,ENV.temperature,ENV.pressure,CONC.irr__b27a3f9c-d866-409c-ba72-dd9b12620387,CONC.SOA1,CONC.irr__da4d4fe9-644a-4824-9394-e79d2fbd460f,CONC.SOA2,CONC.M,CONC.a-pinene,CONC.O3,CONC.irr__f290a9b8-ac95-47cf-958b-f73a1e7fcd48 0,298.15,101325.0,0,0,0,0,0,8e-08,2e-05,0 -1.0,298.15,101325.0,0.0,1.5254395747010006e-11,0.0,7.627197873505003e-12,0.0,7.991525335696107e-08,1.9999915253356962e-05,8.474664303894446e-11 -2.0,298.15,101325.0,0.0,3.04925675075625e-11,0.0,1.524628375378125e-11,0.0,7.983059684718025e-08,1.999983059684718e-05,1.6940315281979168e-10 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-1942.0,298.15,101325.0,0.0,1.2552840679673655e-08,0.0,6.2764203398368274e-09,0.0,1.0261996224036591e-08,1.993026199622393e-05,6.9738003775964e-08 -1943.0,298.15,101325.0,0.0,1.2554790620754787e-08,0.0,6.2773953103773936e-09,0.0,1.0251163218030297e-08,1.9930251163217927e-05,6.97488367819703e-08 -1944.0,298.15,101325.0,0.0,1.255673850233633e-08,0.0,6.278369251168165e-09,0.0,1.0240341653688382e-08,1.993024034165358e-05,6.975965834631223e-08 -1945.0,298.15,101325.0,0.0,1.2558684326595732e-08,0.0,6.279342163297866e-09,0.0,1.0229531518913929e-08,1.993022953151881e-05,6.97704684810867e-08 -1946.0,298.15,101325.0,0.0,1.256062809570813e-08,0.0,6.280314047854065e-09,0.0,1.0218732801622835e-08,1.9930218732801515e-05,6.978126719837781e-08 -1947.0,298.15,101325.0,0.0,1.2562569811846356e-08,0.0,6.281284905923178e-09,0.0,1.0207945489743791e-08,1.993020794548964e-05,6.979205451025685e-08 -1948.0,298.15,101325.0,0.0,1.2564509477180945e-08,0.0,6.2822547385904726e-09,0.0,1.0197169571218287e-08,1.9930197169571117e-05,6.980283042878238e-08 -1949.0,298.15,101325.0,0.0,1.2566447093880129e-08,0.0,6.2832235469400646e-09,0.0,1.0186405034000584e-08,1.9930186405033906e-05,6.98135949660001e-08 -1950.0,298.15,101325.0,0.0,1.2568382664109848e-08,0.0,6.284191332054924e-09,0.0,1.0175651866057708e-08,1.9930175651865964e-05,6.9824348133943e-08 -1951.0,298.15,101325.0,0.0,1.2570316190033738e-08,0.0,6.285158095016869e-09,0.0,1.016491005536943e-08,1.9930164910055274e-05,6.983508994463125e-08 -1952.0,298.15,101325.0,0.0,1.2572247673813149e-08,0.0,6.286123836906574e-09,0.0,1.0154179589928261e-08,1.9930154179589838e-05,6.98458204100724e-08 -1953.0,298.15,101325.0,0.0,1.257417711760714e-08,0.0,6.28708855880357e-09,0.0,1.0143460457739415e-08,1.9930143460457646e-05,6.985653954226123e-08 -1954.0,298.15,101325.0,0.0,1.2576104523572483e-08,0.0,6.288052261786242e-09,0.0,1.0132752646820837e-08,1.9930132752646733e-05,6.986724735317979e-08 -1955.0,298.15,101325.0,0.0,1.2578029893863666e-08,0.0,6.289014946931833e-09,0.0,1.0122056145203153e-08,1.993012205614512e-05,6.98779438547975e-08 -1956.0,298.15,101325.0,0.0,1.2579953230632891e-08,0.0,6.2899766153164455e-09,0.0,1.0111370940929669e-08,1.9930111370940855e-05,6.988862905907098e-08 -1957.0,298.15,101325.0,0.0,1.2581874536030088e-08,0.0,6.290937268015044e-09,0.0,1.0100697022056352e-08,1.993010069702198e-05,6.98993029779443e-08 -1958.0,298.15,101325.0,0.0,1.2583793812202902e-08,0.0,6.291896906101451e-09,0.0,1.0090034376651839e-08,1.993009003437658e-05,6.990996562334879e-08 -1959.0,298.15,101325.0,0.0,1.2585711061296695e-08,0.0,6.292855530648348e-09,0.0,1.0079382992797394e-08,1.9930079382992723e-05,6.992061700720326e-08 -1960.0,298.15,101325.0,0.0,1.2587626285454583e-08,0.0,6.2938131427272915e-09,0.0,1.0068742858586915e-08,1.993006874285852e-05,6.993125714141376e-08 -1961.0,298.15,101325.0,0.0,1.2589539486817384e-08,0.0,6.294769743408692e-09,0.0,1.00581139621269e-08,1.993005811396207e-05,6.994188603787378e-08 -1962.0,298.15,101325.0,0.0,1.2591450667523666e-08,0.0,6.295725333761833e-09,0.0,1.004749629153646e-08,1.993004749629147e-05,6.995250370846422e-08 -1963.0,298.15,101325.0,0.0,1.2593359829709717e-08,0.0,6.296679914854858e-09,0.0,1.0036889834947294e-08,1.9930036889834876e-05,6.996311016505341e-08 -1964.0,298.15,101325.0,0.0,1.2595266975509571e-08,0.0,6.297633487754786e-09,0.0,1.0026294580503659e-08,1.993002629458044e-05,6.997370541949708e-08 -1965.0,298.15,101325.0,0.0,1.2597172107054997e-08,0.0,6.298586053527499e-09,0.0,1.0015710516362371e-08,1.9930015710516296e-05,6.998428948363836e-08 -1966.0,298.15,101325.0,0.0,1.2599075226475515e-08,0.0,6.299537613237758e-09,0.0,1.0005137630692816e-08,1.9930005137630637e-05,6.999486236930791e-08 -1967.0,298.15,101325.0,0.0,1.2600976335898383e-08,0.0,6.300488167949192e-09,0.0,9.994575911676887e-09,1.992999457591163e-05,7.000542408832384e-08 -1968.0,298.15,101325.0,0.0,1.2602875437448606e-08,0.0,6.301437718724303e-09,0.0,9.98402534750901e-09,1.9929984025347468e-05,7.001597465249174e-08 -1969.0,298.15,101325.0,0.0,1.2604772533248926e-08,0.0,6.302386266624463e-09,0.0,9.973485926396108e-09,1.992997348592636e-05,7.002651407360463e-08 -1970.0,298.15,101325.0,0.0,1.2606667625419857e-08,0.0,6.303333812709929e-09,0.0,9.962957636557609e-09,1.992996295763652e-05,7.003704236344314e-08 -1971.0,298.15,101325.0,0.0,1.2608560716079658e-08,0.0,6.304280358039829e-09,0.0,9.952440466225412e-09,1.9929952440466195e-05,7.004755953377533e-08 -1972.0,298.15,101325.0,0.0,1.2610451807344333e-08,0.0,6.305225903672167e-09,0.0,9.941934403643876e-09,1.9929941934403616e-05,7.005806559635686e-08 -1973.0,298.15,101325.0,0.0,1.2612340901327665e-08,0.0,6.306170450663832e-09,0.0,9.931439437069827e-09,1.992993143943705e-05,7.006856056293092e-08 -1974.0,298.15,101325.0,0.0,1.2614228000141181e-08,0.0,6.3071140000705905e-09,0.0,9.920955554772526e-09,1.992992095555476e-05,7.007904444522823e-08 -1975.0,298.15,101325.0,0.0,1.2616113105894181e-08,0.0,6.308056552947091e-09,0.0,9.910482745033649e-09,1.9929910482745023e-05,7.008951725496713e-08 -1976.0,298.15,101325.0,0.0,1.2617996220693728e-08,0.0,6.308998110346864e-09,0.0,9.900020996147303e-09,1.9929900020996135e-05,7.00999790038535e-08 -1977.0,298.15,101325.0,0.0,1.2619877346644647e-08,0.0,6.309938673322324e-09,0.0,9.88957029641998e-09,1.9929889570296398e-05,7.011042970358082e-08 -1978.0,298.15,101325.0,0.0,1.2621756485849543e-08,0.0,6.310878242924771e-09,0.0,9.879130634170569e-09,1.9929879130634147e-05,7.012086936583018e-08 -1979.0,298.15,101325.0,0.0,1.2623633640408787e-08,0.0,6.3118168202043936e-09,0.0,9.868701997730324e-09,1.99298687019977e-05,7.01312980022704e-08 -1980.0,298.15,101325.0,0.0,1.2625508812420533e-08,0.0,6.312754406210266e-09,0.0,9.858284375442868e-09,1.992985828437541e-05,7.014171562455783e-08 -1981.0,298.15,101325.0,0.0,1.2627382003980698e-08,0.0,6.313691001990349e-09,0.0,9.847877755664165e-09,1.992984787775563e-05,7.015212224433654e-08 -1982.0,298.15,101325.0,0.0,1.2629253217182995e-08,0.0,6.314626608591497e-09,0.0,9.837482126762521e-09,1.9929837482126727e-05,7.016251787323823e-08 -1983.0,298.15,101325.0,0.0,1.2631122454118905e-08,0.0,6.315561227059453e-09,0.0,9.82709747711855e-09,1.992982709747708e-05,7.017290252288219e-08 -1984.0,298.15,101325.0,0.0,1.2632989716877714e-08,0.0,6.316494858438857e-09,0.0,9.816723795125189e-09,1.9929816723795092e-05,7.018327620487553e-08 -1985.0,298.15,101325.0,0.0,1.2634855007546475e-08,0.0,6.3174275037732375e-09,0.0,9.806361069187656e-09,1.9929806361069152e-05,7.019363893081305e-08 -1986.0,298.15,101325.0,0.0,1.2636718328210032e-08,0.0,6.318359164105016e-09,0.0,9.796009287723465e-09,1.9929796009287692e-05,7.02039907122773e-08 -1987.0,298.15,101325.0,0.0,1.2638579680951021e-08,0.0,6.319289840475511e-09,0.0,9.785668439162386e-09,1.9929785668439122e-05,7.021433156083839e-08 -1988.0,298.15,101325.0,0.0,1.2640439067849889e-08,0.0,6.320219533924944e-09,0.0,9.775338511946444e-09,1.99297753385119e-05,7.022466148805433e-08 -1989.0,298.15,101325.0,0.0,1.2642296490984863e-08,0.0,6.3211482454924316e-09,0.0,9.765019494529922e-09,1.9929765019494485e-05,7.023498050547084e-08 -1990.0,298.15,101325.0,0.0,1.2644151952431967e-08,0.0,6.322075976215984e-09,0.0,9.754711375379324e-09,1.9929754711375326e-05,7.024528862462146e-08 -1991.0,298.15,101325.0,0.0,1.264600545426504e-08,0.0,6.32300272713252e-09,0.0,9.744414142973362e-09,1.9929744414142926e-05,7.025558585702745e-08 -1992.0,298.15,101325.0,0.0,1.2647856998555712e-08,0.0,6.323928499277856e-09,0.0,9.734127785802961e-09,1.992973412778575e-05,7.026587221419784e-08 -1993.0,298.15,101325.0,0.0,1.2649706587373422e-08,0.0,6.324853293686711e-09,0.0,9.723852292371235e-09,1.9929723852292313e-05,7.027614770762954e-08 -1994.0,298.15,101325.0,0.0,1.2651554222785418e-08,0.0,6.325777111392709e-09,0.0,9.71358765119348e-09,1.9929713587651136e-05,7.028641234880729e-08 -1995.0,298.15,101325.0,0.0,1.2653399906856756e-08,0.0,6.326699953428378e-09,0.0,9.703333850797153e-09,1.992970333385074e-05,7.029666614920364e-08 -1996.0,298.15,101325.0,0.0,1.2655243641650307e-08,0.0,6.3276218208251536e-09,0.0,9.69309087972186e-09,1.9929693090879667e-05,7.030690912027895e-08 -1997.0,298.15,101325.0,0.0,1.2657085429226764e-08,0.0,6.328542714613382e-09,0.0,9.682858726519347e-09,1.9929682858726458e-05,7.031714127348149e-08 -1998.0,298.15,101325.0,0.0,1.2658925271644621e-08,0.0,6.329462635822311e-09,0.0,9.672637379753484e-09,1.9929672637379703e-05,7.032736262024736e-08 -1999.0,298.15,101325.0,0.0,1.2660763170960197e-08,0.0,6.330381585480099e-09,0.0,9.662426828000262e-09,1.9929662426827948e-05,7.033757317200058e-08 -2000.0,298.15,101325.0,0.0,1.2662599129227648e-08,0.0,6.331299564613824e-09,0.0,9.652227059847767e-09,1.99296522270598e-05,7.034777294015306e-08 -2001.0,298.15,101325.0,0.0,1.2664433148498935e-08,0.0,6.332216574249468e-09,0.0,9.642038063896175e-09,1.992964203806385e-05,7.035796193610466e-08 -2002.0,298.15,101325.0,0.0,1.2666265230823856e-08,0.0,6.333132615411928e-09,0.0,9.63185982875773e-09,1.9929631859828703e-05,7.036814017124309e-08 -2003.0,298.15,101325.0,0.0,1.266809537825003e-08,0.0,6.334047689125015e-09,0.0,9.621692343056747e-09,1.9929621692342997e-05,7.037830765694409e-08 -2004.0,298.15,101325.0,0.0,1.2669923592822922e-08,0.0,6.334961796411461e-09,0.0,9.61153559542958e-09,1.9929611535595375e-05,7.038846440457124e-08 -2005.0,298.15,101325.0,0.0,1.2671749876585811e-08,0.0,6.335874938292906e-09,0.0,9.60138957452463e-09,1.9929601389574467e-05,7.03986104254762e-08 -2006.0,298.15,101325.0,0.0,1.2673574231579827e-08,0.0,6.336787115789913e-09,0.0,9.591254269002308e-09,1.9929591254268942e-05,7.04087457309985e-08 -2007.0,298.15,101325.0,0.0,1.2675396659843932e-08,0.0,6.337698329921966e-09,0.0,9.581129667535045e-09,1.9929581129667474e-05,7.041887033246575e-08 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+3598.0,298.15,101325.0,1.4040617818300328e-08,3.79422945619458e-11,7.035813240157656e-09,3.4668162735162236e-12,40.87404452357612,1.7857771507650922e-09,1.9921785777150844e-05,7.821422284923437e-08 +3599.0,298.15,101325.0,1.4040997041005458e-08,3.790225351048446e-11,7.0359864894925355e-09,3.463157765470645e-12,40.87404452357612,1.7838928082447358e-09,1.9921783892808322e-05,7.82161071917547e-08 +3600.0,298.15,101325.0,1.4041375863511424e-08,3.786225472349261e-11,7.036159555998567e-09,3.4595031189299545e-12,40.87404452357612,1.78201045425041e-09,1.9921782010454332e-05,7.8217989545749e-08 From c241249e76dc99cf285e06439de9737d06258d3f Mon Sep 17 00:00:00 2001 From: alexjamesgarza Date: Tue, 16 Apr 2024 13:56:54 -0500 Subject: [PATCH 2/5] added handling for loss and emission in generating config --- src/acom_music_box/music_box.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/acom_music_box/music_box.py b/src/acom_music_box/music_box.py index 3db51698..01f29daf 100644 --- a/src/acom_music_box/music_box.py +++ b/src/acom_music_box/music_box.py @@ -124,6 +124,12 @@ def generateConfig(self, directory): if(reaction_rate.reaction.reaction_type == "PHOTOLYSIS"): name = "PHOT." + reaction_rate.reaction.name + ".s-1" data["initial conditions"][name] = reaction_rate.rate + elif(reaction_rate.reaction.reaction_type == "LOSS"): + name = "LOSS." + reaction_rate.reaction.name + ".s-1" + data["initial conditions"][name] = reaction_rate.rate + elif (reaction_rate.reaction.reaction_type =="EMISSION"): + name = "EMISSION." + reaction_rate.reaction.name + ".s-1" + data["initial conditions"][name] = reaction_rate.rate data["model components"] = [ { From a9bbd0414769648beb8cf9eaa7a9ec2e2b734f97 Mon Sep 17 00:00:00 2001 From: alexjamesgarza Date: Tue, 16 Apr 2024 14:00:08 -0500 Subject: [PATCH 3/5] fixed chapman test --- tests/chapman_test.csv | 2162 ------------ tests/expected_results/chapman_test.csv | 4324 +++++++++++------------ tests/test_chapman.py | 2 +- 3 files changed, 2163 insertions(+), 4325 deletions(-) delete mode 100644 tests/chapman_test.csv diff --git a/tests/chapman_test.csv b/tests/chapman_test.csv deleted file mode 100644 index fbaee920..00000000 --- a/tests/chapman_test.csv +++ /dev/null @@ -1,2162 +0,0 @@ -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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a/tests/expected_results/chapman_test.csv b/tests/expected_results/chapman_test.csv index 2304e748..fbaee920 100644 --- a/tests/expected_results/chapman_test.csv +++ b/tests/expected_results/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.Ar,CONC.CO2,CONC.N2,CONC.irr__d41171b4-5f9b-4c24-9f0c-4a5bc0041ebc,CONC.O1D,CONC.M,CONC.O2,CONC.O3,CONC.irr__071b97cd-d37e-41e1-9ff1-308e3179f910,CONC.irr__93f71f99-b360-451d-b698-cc7f7cfe061b,CONC.irr__1fce6ca9-960d-4ef9-9435-b5e4ef3f1534,CONC.O -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 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chapman_test.csv into test_output with open('expected_results/chapman_test.csv', 'r') as file: From 0a12bc4eabb2e4a79053ff6725dfa031972ff4da Mon Sep 17 00:00:00 2001 From: alexjamesgarza Date: Tue, 16 Apr 2024 14:13:32 -0500 Subject: [PATCH 4/5] added scaling factors to config --- src/acom_music_box/music_box.py | 3 +++ src/acom_music_box/music_box_reaction.py | 3 ++- src/acom_music_box/music_box_reaction_list.py | 3 ++- 3 files changed, 7 insertions(+), 2 deletions(-) diff --git a/src/acom_music_box/music_box.py b/src/acom_music_box/music_box.py index 01f29daf..1ea95711 100644 --- a/src/acom_music_box/music_box.py +++ b/src/acom_music_box/music_box.py @@ -365,6 +365,9 @@ def generateReactionConfig(self): if(reaction.name != None): reac["MUSICA name"] = reaction.name + if(reaction.scaling_factor != None): + reac["scaling factor"] = reaction.scaling_factor + reactionsArray.append(reac) reacList["reactions"] = reactionsArray diff --git a/src/acom_music_box/music_box_reaction.py b/src/acom_music_box/music_box_reaction.py index 7aa02cb6..be260763 100644 --- a/src/acom_music_box/music_box_reaction.py +++ b/src/acom_music_box/music_box_reaction.py @@ -11,7 +11,7 @@ class Reaction: products (List[Product]): A list of Product instances representing the products. Default is an empty list. """ - def __init__(self, name=None, reaction_type=None, reactants=None, products=None): + def __init__(self, name=None, reaction_type=None, reactants=None, products=None, scaling_factor=None): """ Initializes a new instance of the Reaction class. @@ -25,6 +25,7 @@ def __init__(self, name=None, reaction_type=None, reactants=None, products=None) self.reaction_type = reaction_type self.reactants = reactants if reactants is not None else [] self.products = products if products is not None else [] + self.scaling_factor = scaling_factor def add_reactant(self, reactant): """ diff --git a/src/acom_music_box/music_box_reaction_list.py b/src/acom_music_box/music_box_reaction_list.py index bd2c31d7..414eb407 100644 --- a/src/acom_music_box/music_box_reaction_list.py +++ b/src/acom_music_box/music_box_reaction_list.py @@ -111,6 +111,7 @@ def get_products_from_JSON(self, reaction, species_list): def get_reactions_from_JSON(self, reaction, species_list): name = reaction['MUSICA name'] if 'MUSICA name' in reaction else None + scaling_factor = reaction['scaling factor'] if 'scaling factor' in reaction else None reaction_type = reaction['type'] reactants = ReactionList.get_reactants_from_JSON(reaction, species_list) @@ -163,4 +164,4 @@ def get_reactions_from_JSON(self, reaction, species_list): N = reaction.get('N') return Troe_Ternary(name, reaction_type, reactants, products, k0_A, k0_B, k0_C, kinf_A, kinf_B, kinf_C, Fc, N) else: - return Reaction(name, reaction_type, reactants, products) + return Reaction(name, reaction_type, reactants, products, scaling_factor) From 696f7f4116842cd0103ff8634d2753fa25de309c Mon Sep 17 00:00:00 2001 From: alexjamesgarza Date: Wed, 17 Apr 2024 15:34:44 -0500 Subject: [PATCH 5/5] changed initial conditions to be read and stored in a separate file --- src/acom_music_box/music_box.py | 43 +++++--- src/acom_music_box/music_box_conditions.py | 49 ++++++--- .../music_box_evolving_conditions.py | 103 +++++++++--------- .../wall_loss_config/camp_data/config.json | 7 +- .../wall_loss_config/camp_data/reactions.json | 38 +++---- .../wall_loss_config/camp_data/species.json | 15 ++- .../wall_loss_config/evolving_conditions.csv | 1 + .../wall_loss_config/initial_conditions.csv | 2 + tests/configs/wall_loss_config/my_config.json | 36 ++++-- tests/test_chapman.py | 1 + 10 files changed, 181 insertions(+), 114 deletions(-) create mode 100644 tests/configs/wall_loss_config/evolving_conditions.csv create mode 100644 tests/configs/wall_loss_config/initial_conditions.csv diff --git a/src/acom_music_box/music_box.py b/src/acom_music_box/music_box.py index 1ea95711..92af7da5 100644 --- a/src/acom_music_box/music_box.py +++ b/src/acom_music_box/music_box.py @@ -118,18 +118,11 @@ def generateConfig(self, directory): "evolving_conditions.csv": {}, } - data["initial conditions"] = {} - - for reaction_rate in self.initial_conditions.reaction_rates: - if(reaction_rate.reaction.reaction_type == "PHOTOLYSIS"): - name = "PHOT." + reaction_rate.reaction.name + ".s-1" - data["initial conditions"][name] = reaction_rate.rate - elif(reaction_rate.reaction.reaction_type == "LOSS"): - name = "LOSS." + reaction_rate.reaction.name + ".s-1" - data["initial conditions"][name] = reaction_rate.rate - elif (reaction_rate.reaction.reaction_type =="EMISSION"): - name = "EMISSION." + reaction_rate.reaction.name + ".s-1" - data["initial conditions"][name] = reaction_rate.rate + data["initial conditions"] = { + "initial_conditions.csv": {} + } + + data["model components"] = [ { @@ -148,6 +141,7 @@ def generateConfig(self, directory): config_file.write(json.dumps(data, indent=4)) + # Make evolving conditions config with open(output_path + "/evolving_conditions.csv", 'w', newline='') as evolving_conditions_file: writer = csv.writer(evolving_conditions_file) @@ -178,6 +172,29 @@ def generateConfig(self, directory): writer.writerow(row) + + + reaction_names = [] + reaction_rates = [] + + for reaction_rate in self.initial_conditions.reaction_rates: + if reaction_rate.reaction.reaction_type == "PHOTOLYSIS": + name = "PHOT." + reaction_rate.reaction.name + ".s-1" + elif reaction_rate.reaction.reaction_type == "LOSS": + name = "LOSS." + reaction_rate.reaction.name + ".s-1" + elif reaction_rate.reaction.reaction_type == "EMISSION": + name = "EMISSION." + reaction_rate.reaction.name + ".s-1" + + reaction_names.append(name) + reaction_rates.append(reaction_rate.rate) + #writes reaction rates inital conditions to file + with open(output_path + "/initial_conditions.csv", 'w', newline='') as initial_conditions_file: + writer = csv.writer(initial_conditions_file) + writer.writerow(reaction_names) + writer.writerow(reaction_rates) + + + def generateSpeciesConfig(self): """ Generate a JSON configuration for the species in the box model. @@ -562,7 +579,7 @@ def readConditionsFromJson(self, path_to_json): self.reaction_list = ReactionList.from_config_JSON(path_to_json, data, self.species_list) # Set initial conditions - self.initial_conditions = Conditions.from_config_JSON(data, self.species_list, self.reaction_list) + self.initial_conditions = Conditions.from_config_JSON(path_to_json, data, self.species_list, self.reaction_list) # Set initial conditions self.evolving_conditions = EvolvingConditions.from_config_JSON(path_to_json, data, self.species_list, self.reaction_list) diff --git a/src/acom_music_box/music_box_conditions.py b/src/acom_music_box/music_box_conditions.py index 23b3fd74..8194ab8c 100644 --- a/src/acom_music_box/music_box_conditions.py +++ b/src/acom_music_box/music_box_conditions.py @@ -1,3 +1,5 @@ +import csv +import os from typing import List from .music_box_reaction_rate import ReactionRate from .music_box_species import Species @@ -76,7 +78,7 @@ def from_UI_JSON(cls, UI_JSON, species_list, reaction_list): return cls(pressure, temperature, species_concentrations, reaction_rates) @classmethod - def from_config_JSON(cls, config_JSON, species_list, reaction_list): + def from_config_JSON(cls, path_to_json, config_JSON, species_list, reaction_list): pressure = convert_pressure(config_JSON['environmental conditions']['pressure'], 'initial value') temperature = convert_temperature(config_JSON['environmental conditions']['temperature'], 'initial value') @@ -87,20 +89,12 @@ def from_config_JSON(cls, config_JSON, species_list, reaction_list): reaction_rates = [] #reads initial conditions from csv if it is given - if 'initial conditions' in config_JSON: - #initial_conditions_csv = config_JSON['initial conditions'] + if 'initial conditions' in config_JSON and len(list(config_JSON['initial conditions'].keys())) > 0: - #read_initial_conditions_from_csv(initial_conditions_csv) - for reaction_rate in config_JSON['initial conditions']: - - match = filter(lambda x: x.name == reaction_rate.split('.')[1], reaction_list.reactions) - - reaction = next(match, None) - - rate = config_JSON['initial conditions'][reaction_rate] - - reaction_rates.append(ReactionRate(reaction, rate)) + initial_conditions_path = os.path.dirname(path_to_json) + "/" + list(config_JSON['initial conditions'].keys())[0] + reaction_rates = Conditions.read_initial_rates_from_file(initial_conditions_path, reaction_list) + #reads from config file directly if present if 'chemical species' in config_JSON: for chem_spec in config_JSON['chemical species']: @@ -125,6 +119,35 @@ def from_config_JSON(cls, config_JSON, species_list, reaction_list): return cls(pressure, temperature, species_concentrations, reaction_rates) + @classmethod + def read_initial_rates_from_file(cls, file_path, reaction_list): + + reaction_rates = [] + + with open(file_path, 'r') as csv_file: + initial_conditions = list(csv.reader(csv_file)) + + if(len(initial_conditions) > 1): + # The first row of the CSV contains headers + headers = initial_conditions[0] + + # The second row of the CSV contains rates + rates = initial_conditions[1] + + + for i in range(0, len(headers)): + + + reaction_rate = headers[i] + + match = filter(lambda x: x.name == reaction_rate.split('.')[1], reaction_list.reactions) + + reaction = next(match, None) + rate = rates[i] + + reaction_rates.append(ReactionRate(reaction, rate)) + return reaction_rates + def add_species_concentration(self, species_concentration): """ diff --git a/src/acom_music_box/music_box_evolving_conditions.py b/src/acom_music_box/music_box_evolving_conditions.py index 793a2a86..bb630b23 100644 --- a/src/acom_music_box/music_box_evolving_conditions.py +++ b/src/acom_music_box/music_box_evolving_conditions.py @@ -125,58 +125,59 @@ def read_conditions_from_file(cls, file_path, species_list, reaction_list): # Open the evolving conditions file and read it as a CSV with open(file_path, 'r') as csv_file: - evolving_conditions = list(csv.reader(csv_file)) - - # The first row of the CSV contains headers - headers = evolving_conditions[0] + evolving_conditions = list(csv.reader(csv_file)) - # Iterate over the remaining rows of the CSV - for i in range(1, len(evolving_conditions)): - # The first column of each row is a time value - times.append(float(evolving_conditions[i][0])) - - # Initialize pressure and temperature as None - pressure = None - temperature = None - - # If pressure and temperature headers are present in the CSV, extract their values - if 'ENV.pressure.Pa' in headers: - pressure = float(evolving_conditions[i][headers.index('ENV.pressure.Pa')]) - if 'ENV.temperature.K' in headers: - temperature = float(evolving_conditions[i][headers.index('ENV.temperature.K')]) - - # Initialize concentrations list and extract concentration headers - concentrations = [] - concentration_headers = list(filter(lambda x: 'CONC' in x, headers)) - - # For each concentration header, find the matching species and append its concentration to the list - for j in range(len(concentration_headers)): - match = filter(lambda x: x.name == concentration_headers[j].split('.')[1], species_list.species) - species = next(match, None) - concentration = float(evolving_conditions[i][headers.index(concentration_headers[j])]) - - concentrations.append(SpeciesConcentration(species, concentration)) - - - # Initialize rates list and extract rate headers - rates = [] - rate_headers = list(filter(lambda x: 's-1' in x, headers)) - - # For each rate header, find the matching reaction and append its rate to the list - for k in range(len(rate_headers)): - name_to_match = rate_headers[k].split('.') - - if name_to_match[0] == 'LOSS' or name_to_match[0] == 'EMIS': - name_to_match = name_to_match[0] + '_' + name_to_match[1] - else: - name_to_match = name_to_match[1] - match = filter(lambda x: x.name == name_to_match, reaction_list.reactions) - reaction = next(match, None) - rate = float(evolving_conditions[i][headers.index(rate_headers[k])]) - rates.append(ReactionRate(reaction, rate)) - - # Append the conditions for this time point to the conditions list - conditions.append(Conditions(pressure, temperature, concentrations, rates)) + if(len(evolving_conditions) > 1): + # The first row of the CSV contains headers + headers = evolving_conditions[0] + + # Iterate over the remaining rows of the CSV + for i in range(1, len(evolving_conditions)): + # The first column of each row is a time value + times.append(float(evolving_conditions[i][0])) + + # Initialize pressure and temperature as None + pressure = None + temperature = None + + # If pressure and temperature headers are present in the CSV, extract their values + if 'ENV.pressure.Pa' in headers: + pressure = float(evolving_conditions[i][headers.index('ENV.pressure.Pa')]) + if 'ENV.temperature.K' in headers: + temperature = float(evolving_conditions[i][headers.index('ENV.temperature.K')]) + + # Initialize concentrations list and extract concentration headers + concentrations = [] + concentration_headers = list(filter(lambda x: 'CONC' in x, headers)) + + # For each concentration header, find the matching species and append its concentration to the list + for j in range(len(concentration_headers)): + match = filter(lambda x: x.name == concentration_headers[j].split('.')[1], species_list.species) + species = next(match, None) + concentration = float(evolving_conditions[i][headers.index(concentration_headers[j])]) + + concentrations.append(SpeciesConcentration(species, concentration)) + + + # Initialize rates list and extract rate headers + rates = [] + rate_headers = list(filter(lambda x: 's-1' in x, headers)) + + # For each rate header, find the matching reaction and append its rate to the list + for k in range(len(rate_headers)): + name_to_match = rate_headers[k].split('.') + + if name_to_match[0] == 'LOSS' or name_to_match[0] == 'EMIS': + name_to_match = name_to_match[0] + '_' + name_to_match[1] + else: + name_to_match = name_to_match[1] + match = filter(lambda x: x.name == name_to_match, reaction_list.reactions) + reaction = next(match, None) + rate = float(evolving_conditions[i][headers.index(rate_headers[k])]) + rates.append(ReactionRate(reaction, rate)) + + # Append the conditions for this time point to the conditions list + conditions.append(Conditions(pressure, temperature, concentrations, rates)) # Return a new instance of the class with the times and conditions diff --git a/tests/configs/wall_loss_config/camp_data/config.json b/tests/configs/wall_loss_config/camp_data/config.json index 03622f15..59ac630a 100644 --- a/tests/configs/wall_loss_config/camp_data/config.json +++ b/tests/configs/wall_loss_config/camp_data/config.json @@ -1 +1,6 @@ -{"camp-files": ["species.json", "reactions.json"]} \ No newline at end of file +{ + "camp-files": [ + "species.json", + "reactions.json" + ] +} \ No newline at end of file diff --git a/tests/configs/wall_loss_config/camp_data/reactions.json b/tests/configs/wall_loss_config/camp_data/reactions.json index 151b3cd6..100a53d2 100644 --- a/tests/configs/wall_loss_config/camp_data/reactions.json +++ b/tests/configs/wall_loss_config/camp_data/reactions.json @@ -1,44 +1,37 @@ { "camp-data": [ { - "type": "MECHANISM", "name": "music box interactive configuration", + "type": "MECHANISM", "reactions": [ { "type": "PHOTOLYSIS", - - "scaling factor": 1, - "MUSICA name": "LOSS_SOA1 wall loss", "reactants": { - "SOA1": {} + "SOA2": {} }, "products": { - "irr__b27a3f9c-d866-409c-ba72-dd9b12620387": { + "irr__3fddcf85-062e-4a73-be2c-8f3bbe3af3da": { "yield": 1 } - } + }, + "MUSICA name": "LOSS_SOA2 wall loss", + "scaling factor": 1 }, { "type": "PHOTOLYSIS", - - "scaling factor": 1, - "MUSICA name": "LOSS_SOA2 wall loss", "reactants": { - "SOA2": {} + "SOA1": {} }, "products": { - "irr__da4d4fe9-644a-4824-9394-e79d2fbd460f": { + "irr__49b12001-dc96-4a05-9715-e3cd05cb37d5": { "yield": 1 } - } + }, + "MUSICA name": "LOSS_SOA1 wall loss", + "scaling factor": 1 }, { "type": "ARRHENIUS", - "A": 8.8e-17, - "Ea": 0, - "B": 0, - "D": 300, - "E": 0, "reactants": { "O3": { "qty": 1 @@ -54,10 +47,15 @@ "SOA2": { "yield": 0.09 }, - "irr__f290a9b8-ac95-47cf-958b-f73a1e7fcd48": { + "irr__d726e081-c0f1-4649-8947-4919aefd6ac8": { "yield": 1 } - } + }, + "A": 8.8e-17, + "B": 0, + "D": 300, + "E": 0, + "Ea": 0 } ] } diff --git a/tests/configs/wall_loss_config/camp_data/species.json b/tests/configs/wall_loss_config/camp_data/species.json index de3e3346..a93a0048 100644 --- a/tests/configs/wall_loss_config/camp_data/species.json +++ b/tests/configs/wall_loss_config/camp_data/species.json @@ -1,13 +1,12 @@ { "camp-data": [ - - {"type" : "RELATIVE_TOLERANCE", - "value" : 1e-4 + { + "type": "RELATIVE_TOLERANCE", + "value": 0.0001 }, { "name": "M", - "type": "CHEM_SPEC", - "tracer type": "CONSTANT" + "type": "CHEM_SPEC" }, { "name": "a-pinene", @@ -26,15 +25,15 @@ "type": "CHEM_SPEC" }, { - "name": "irr__b27a3f9c-d866-409c-ba72-dd9b12620387", + "name": "irr__3fddcf85-062e-4a73-be2c-8f3bbe3af3da", "type": "CHEM_SPEC" }, { - "name": "irr__da4d4fe9-644a-4824-9394-e79d2fbd460f", + "name": "irr__49b12001-dc96-4a05-9715-e3cd05cb37d5", "type": "CHEM_SPEC" }, { - "name": "irr__f290a9b8-ac95-47cf-958b-f73a1e7fcd48", + "name": "irr__d726e081-c0f1-4649-8947-4919aefd6ac8", "type": "CHEM_SPEC" } ] diff --git a/tests/configs/wall_loss_config/evolving_conditions.csv b/tests/configs/wall_loss_config/evolving_conditions.csv new file mode 100644 index 00000000..d3f5a12f --- /dev/null +++ b/tests/configs/wall_loss_config/evolving_conditions.csv @@ -0,0 +1 @@ + diff --git a/tests/configs/wall_loss_config/initial_conditions.csv b/tests/configs/wall_loss_config/initial_conditions.csv new file mode 100644 index 00000000..596dc4e9 --- /dev/null +++ b/tests/configs/wall_loss_config/initial_conditions.csv @@ -0,0 +1,2 @@ +PHOT.LOSS_SOA1 wall loss.s-1,PHOT.LOSS_SOA2 wall loss.s-1 +0.01,0.05 diff --git a/tests/configs/wall_loss_config/my_config.json b/tests/configs/wall_loss_config/my_config.json index 3f1994ab..e431ca7d 100644 --- a/tests/configs/wall_loss_config/my_config.json +++ b/tests/configs/wall_loss_config/my_config.json @@ -1,9 +1,9 @@ { "box model options": { "grid": "box", - "chemistry time step [sec]": 1, - "output time step [sec]": 1, - "simulation length [hr]": 1 + "chemistry time step [sec]": 1.0, + "output time step [sec]": 1.0, + "simulation length [sec]": 3600.0 }, "chemical species": { "a-pinene": { @@ -11,19 +11,39 @@ }, "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 } }, + "evolving conditions": { + "evolving_conditions.csv": {} + }, "initial conditions": { - "PHOT.LOSS_SOA1 wall loss.s-1": 0.01, - "PHOT.LOSS_SOA2 wall loss.s-1": 0.05 + "initial_conditions.csv": {} }, "model components": [ { diff --git a/tests/test_chapman.py b/tests/test_chapman.py index c7debd66..63ea7c58 100644 --- a/tests/test_chapman.py +++ b/tests/test_chapman.py @@ -11,6 +11,7 @@ def test_run(self): camp_path = "configs/chapman_config/camp_data" box_model.readConditionsFromJson(conditions_path) + box_model.create_solver(camp_path) #solves and saves output