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 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-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 -2008.0,298.15,101325.0,0.0,1.2677217163414931e-08,0.0,6.3386085817074656e-09,0.0,9.571015758807268e-09,1.9929571015758743e-05,7.042898424119353e-08 -2009.0,298.15,101325.0,0.0,1.2679035744327471e-08,0.0,6.339517872163736e-09,0.0,9.56091253151539e-09,1.9929560912531447e-05,7.043908746848541e-08 -2010.0,298.15,101325.0,0.0,1.268085240461404e-08,0.0,6.34042620230702e-09,0.0,9.550819974367797e-09,1.9929550819974293e-05,7.044918002563303e-08 -2011.0,298.15,101325.0,0.0,1.2682667146304977e-08,0.0,6.341333573152488e-09,0.0,9.540738076084824e-09,1.9929540738076008e-05,7.045926192391601e-08 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