From 27ede44eefb5541021f6198694b764df71540739 Mon Sep 17 00:00:00 2001 From: AlfredMayhew <51374720+AlfredMayhew@users.noreply.github.com> Date: Fri, 5 Jan 2024 09:50:22 -0700 Subject: [PATCH] Adding Stoichiometric Coefficients (#514) * Allowed for stoichometric coefficients in the chemical mechanism * added stoichometry to mechanism.prod and .reac files in tests to allow them to complete successfully * Added a test for the stoichometry based on the spec_model_1 test --- build/kpp_conversion.py | 2 +- build/mech_converter.py | 67 +- src/inputFunctions.f90 | 17 +- tests/model_tests/INFO.md | 2 + .../configuration/mechanism.prod.cmp | 14 +- .../configuration/mechanism.reac.cmp | 16 +- .../configuration/mechanism.prod.cmp | 14 +- .../configuration/mechanism.reac.cmp | 16 +- .../configuration/mechanism.prod.cmp | 14 +- .../configuration/mechanism.reac.cmp | 16 +- .../configuration/mechanism.prod.cmp | 14 +- .../configuration/mechanism.reac.cmp | 16 +- .../configuration/mechanism.prod.cmp | 2 +- .../configuration/mechanism.reac.cmp | 2 +- .../configuration/mechanism.prod.cmp | 4 +- .../configuration/mechanism.reac.cmp | 4 +- .../configuration/mechanism.prod.cmp | 512 ++++---- .../configuration/mechanism.reac.cmp | 462 +++---- .../configuration/mechanism.prod.cmp | 494 ++++---- .../configuration/mechanism.reac.cmp | 450 +++---- .../configuration/environmentVariables.config | 10 + .../initialConcentrations.config | 5 + .../configuration/mechanism.prod.cmp | 241 ++++ .../configuration/mechanism.reac.cmp | 229 ++++ .../configuration/mechanism.ro2.cmp | 6 + .../configuration/mechanism.species.cmp | 49 + .../configuration/model.parameters | 13 + .../configuration/outputRates.config | 2 + .../configuration/outputSpecies.config | 12 + .../configuration/photolysisConstant.config | 0 .../photolysisConstrained.config | 0 .../configuration/solver.parameters | 9 + .../configuration/speciesConstant.config | 0 .../configuration/speciesConstrained.config | 0 .../output/environmentVariables.output.cmp | 31 + .../output/errors.output.cmp | 2 + .../output/finalModelState.output.cmp | 49 + .../output/jacobian.output.cmp | 0 .../output/lossRates.output.cmp | 358 ++++++ .../output/mainSolverParameters.output.cmp | 31 + .../output/photolysisRates.output.cmp | 31 + .../photolysisRatesParameters.output.cmp | 31 + .../output/productionRates.output.cmp | 400 ++++++ .../output/reactionRates/25200.cmp | 147 +++ .../output/reactionRates/27000.cmp | 147 +++ .../output/reactionRates/28800.cmp | 147 +++ .../output/reactionRates/30600.cmp | 147 +++ .../output/reactionRates/32400.cmp | 147 +++ .../output/reactionRates/34200.cmp | 147 +++ .../output/reactionRates/36000.cmp | 147 +++ .../output/reactionRates/37800.cmp | 147 +++ .../output/reactionRates/39600.cmp | 147 +++ .../output/reactionRates/41400.cmp | 147 +++ .../output/reactionRates/43200.cmp | 147 +++ .../output/reactionRates/45000.cmp | 147 +++ .../output/reactionRates/46800.cmp | 147 +++ .../output/reactionRates/48600.cmp | 147 +++ .../output/reactionRates/50400.cmp | 147 +++ .../output/speciesConcentrations.output.cmp | 32 + .../spec_model_stoich/spec_model_stoich.fac | 371 ++++++ .../spec_model_stoich.out.cmp | 211 ++++ .../static/configuration/mechanism.prod.cmp | 4 +- .../static/configuration/mechanism.reac.cmp | 4 +- .../model/configuration/mechanism.prod.cmp | 1116 ++++++++--------- .../model/configuration/mechanism.reac.cmp | 1020 +++++++-------- .../model/configuration/mechanism.prod.cmp | 1116 ++++++++--------- .../model/configuration/mechanism.reac.cmp | 1020 +++++++-------- .../model/configuration/mechanism.prod.cmp | 1116 ++++++++--------- .../model/configuration/mechanism.reac.cmp | 1020 +++++++-------- .../model/configuration/mechanism.prod.cmp | 1116 ++++++++--------- .../model/configuration/mechanism.reac.cmp | 1020 +++++++-------- .../model/configuration/mechanism.prod.cmp | 1116 ++++++++--------- .../model/configuration/mechanism.reac.cmp | 1020 +++++++-------- .../model/configuration/mechanism.prod.cmp | 1116 ++++++++--------- .../model/configuration/mechanism.reac.cmp | 1020 +++++++-------- .../model/configuration/mechanism.prod.cmp | 1116 ++++++++--------- .../model/configuration/mechanism.reac.cmp | 1020 +++++++-------- .../model/configuration/mechanism.prod.cmp | 1116 ++++++++--------- .../model/configuration/mechanism.reac.cmp | 1020 +++++++-------- .../model/configuration/mechanism.prod.cmp | 200 +-- .../model/configuration/mechanism.reac.cmp | 228 ++-- .../model/configuration/mechanism.prod.cmp | 200 +-- .../model/configuration/mechanism.reac.cmp | 228 ++-- .../model/configuration/mechanism.prod.cmp | 200 +-- .../model/configuration/mechanism.reac.cmp | 228 ++-- .../model/configuration/mechanism.prod.cmp | 200 +-- .../model/configuration/mechanism.reac.cmp | 228 ++-- .../model/configuration/mechanism.prod.cmp | 200 +-- .../model/configuration/mechanism.reac.cmp | 228 ++-- .../model/configuration/mechanism.prod.cmp | 200 +-- .../model/configuration/mechanism.reac.cmp | 228 ++-- .../model/configuration/mechanism.prod.cmp | 200 +-- .../model/configuration/mechanism.reac.cmp | 228 ++-- .../model/configuration/mechanism.prod.cmp | 200 +-- .../model/configuration/mechanism.reac.cmp | 228 ++-- .../model/configuration/mechanism.prod.cmp | 200 +-- .../model/configuration/mechanism.reac.cmp | 228 ++-- 97 files changed, 15893 insertions(+), 11521 deletions(-) create mode 100644 tests/model_tests/spec_model_stoich/configuration/environmentVariables.config create mode 100644 tests/model_tests/spec_model_stoich/configuration/initialConcentrations.config create mode 100644 tests/model_tests/spec_model_stoich/configuration/mechanism.prod.cmp create mode 100644 tests/model_tests/spec_model_stoich/configuration/mechanism.reac.cmp create mode 100644 tests/model_tests/spec_model_stoich/configuration/mechanism.ro2.cmp create mode 100644 tests/model_tests/spec_model_stoich/configuration/mechanism.species.cmp create mode 100644 tests/model_tests/spec_model_stoich/configuration/model.parameters create mode 100644 tests/model_tests/spec_model_stoich/configuration/outputRates.config create mode 100644 tests/model_tests/spec_model_stoich/configuration/outputSpecies.config create mode 100644 tests/model_tests/spec_model_stoich/configuration/photolysisConstant.config create mode 100644 tests/model_tests/spec_model_stoich/configuration/photolysisConstrained.config create mode 100644 tests/model_tests/spec_model_stoich/configuration/solver.parameters create mode 100644 tests/model_tests/spec_model_stoich/configuration/speciesConstant.config create mode 100644 tests/model_tests/spec_model_stoich/configuration/speciesConstrained.config create mode 100644 tests/model_tests/spec_model_stoich/output/environmentVariables.output.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/errors.output.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/finalModelState.output.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/jacobian.output.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/lossRates.output.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/mainSolverParameters.output.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/photolysisRates.output.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/photolysisRatesParameters.output.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/productionRates.output.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/reactionRates/25200.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/reactionRates/27000.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/reactionRates/28800.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/reactionRates/30600.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/reactionRates/32400.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/reactionRates/34200.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/reactionRates/36000.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/reactionRates/37800.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/reactionRates/39600.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/reactionRates/41400.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/reactionRates/43200.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/reactionRates/45000.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/reactionRates/46800.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/reactionRates/48600.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/reactionRates/50400.cmp create mode 100644 tests/model_tests/spec_model_stoich/output/speciesConcentrations.output.cmp create mode 100644 tests/model_tests/spec_model_stoich/spec_model_stoich.fac create mode 100644 tests/model_tests/spec_model_stoich/spec_model_stoich.out.cmp diff --git a/build/kpp_conversion.py b/build/kpp_conversion.py index fa92a0628..e6e62ff0e 100644 --- a/build/kpp_conversion.py +++ b/build/kpp_conversion.py @@ -203,7 +203,7 @@ def write_fac_file(input_file): print('Running write_fac_file() on: ' + str(input_file)) contents1, contents2, contents3, contents4 = kpp_to_facsimile(input_file) - output_file = input_file.split('.')[0] + '.fac' + output_file = input_file.rsplit('.', 1)[0] + '.fac' with open(output_file, 'w') as file_open: file_open.write('\n* Generic Rate Coefficients ;\n') diff --git a/build/mech_converter.py b/build/mech_converter.py index 9e0bbd817..7a85f937b 100644 --- a/build/mech_converter.py +++ b/build/mech_converter.py @@ -121,6 +121,34 @@ def tokenise_and_process(input_string, vars_dict): # Return the reconstructed string. return new_rhs +def separate_stoichiometry(input_species): + """ + This function takes in a string of a species from the mechanism and + separates the species name from any preceeding stoichiometric coefficient. + This assumes that no species names will begin with a number. + + Args: + input_species(str): a string containing a species name with a possible + preceeding coefficient (e.g. H2O2, 2H2O2, 2 H2O2, or 0.5H2O2) + + Returns: + split_spec (tuple): a tuple of a float and a string. The first item + (float) is the stoichiometric coefficient and the + second (string) is the species name. + """ + + #regex to match the potential coefficient and name sections of the input + in_pat = re.compile(r"^ *(\d*\.?\d*) *([a-zA-Z_].*) *$") + pat_match = in_pat.match(input_species) + if pat_match: + if pat_match[1]: #if there is a coefficient passed + return (float(pat_match[1]), pat_match[2]) + else: #if there is no coefficient then output an assumed coefficient of 1 + return (1.0, pat_match[2]) + else: + raise Exception(f"""Reaction species does not match the correct + format: '{input_species}'. Note that species names should + not begin with numerical characters.""") # ------------------------------------------------------------ # def convert_to_fortran(input_file, mech_dir, mcm_vers): @@ -177,7 +205,7 @@ def convert_to_fortran(input_file, mech_dir, mcm_vers): # Check if the chemical mechanism file is in KPP format, in which case convert it # to FACSIMILE format (see documentation of `kpp_conversion.py` for more info) - if input_filename.split('.')[1] == 'kpp': + if input_filename.split('.')[-1] == 'kpp': input_fac = kpp_conversion.write_fac_file(os.path.join(input_directory, input_filename)) else: input_fac = input_filename @@ -399,39 +427,52 @@ def convert_to_fortran(input_file, mech_dir, mcm_vers): # Ignore empty reactantsList. if not reactantsList.strip() == '': - # Compare each reactant against known species. + # Compare each reactant against known species and note the + # stoichometric coefficients for each reactant. reactantNums = [] + reactantStoichs = [] for x in reactants: + #split the reactant into the species name and the stoichometric coefficient + x_coeff, x_name = separate_stoichiometry(x) + # Add the stoichometric coefficient to reactantStoichs + reactantStoichs.append(x_coeff) # If the reactant is a known species then add its number to reactantNums. - if x in speciesList: - reactantNums.append(speciesList.index(x)+1) + if x_name in speciesList: + reactantNums.append(speciesList.index(x_name)+1) else: # Reactant x is not a known species. Add reactant to speciesList, # then add this number to reactantNums to record this reaction. - speciesList.append(x) + speciesList.append(x_name) reactantNums.append(len(speciesList)) # Write the reactants to mech_reac_list. - mech_reac_list.extend([str(reactionNumber) + ' ' + str(z) \ - + '\n' for z in reactantNums]) + mech_reac_list.extend([f"{reactionNumber} {z} {y}\n" for \ + y,z in zip(reactantStoichs, reactantNums)]) # Ignore empty productsList. if not productsList.strip() == '': - # Compare each product against known species. + # Compare each product against known species and note the + # stoichometric coefficients for each product. productNums = [] + productStoichs = [] for x in products: + #split the product into the species name and the stoichometric coefficient + x_coeff, x_name = separate_stoichiometry(x) + # Add the stoichometric coefficient to productStoichs + productStoichs.append(x_coeff) + # If the reactant is a known species then add its number to reactantNums. - if x in speciesList: - productNums.append(speciesList.index(x)+1) + if x_name in speciesList: + productNums.append(speciesList.index(x_name)+1) else: # Product x is not a known species. Add product to speciesList, # then add this number to productNums to record this reaction. - speciesList.append(x) + speciesList.append(x_name) productNums.append(len(speciesList)) # Write the products to mech_prod_list. - mech_prod_list.extend([str(reactionNumber) + ' ' + str(z) \ - + '\n' for z in productNums]) + mech_prod_list.extend([f"{reactionNumber} {z} {y}\n" for \ + y,z in zip(productStoichs, productNums)]) # ------------------------------------------------- diff --git a/src/inputFunctions.f90 b/src/inputFunctions.f90 index bc225e539..8d878f411 100644 --- a/src/inputFunctions.f90 +++ b/src/inputFunctions.f90 @@ -64,6 +64,7 @@ subroutine readReactions() integer(kind=NPI) :: lhs_size, rhs_size integer(kind=NPI) :: k, l, count + real(kind=DP) :: m integer(kind=IntErr) :: ierr call inquire_or_abort( trim( configuration_dir ) // '/mechanism.reac', 'getReactantAndProductListSizes()') @@ -82,16 +83,16 @@ subroutine readReactions() ! read data for lhs of equations ! lhs(1, i) contains the reaction number ! lhs(2, i) contains the species number of the reactant - ! lhs(3, i) contains 1 as a constant factor (stoichiometric coefficient) + ! coeff(i) contains the stoichiometric coefficient count = 0 read (10,*, iostat=ierr) - read (10,*, iostat=ierr) k, l + read (10,*, iostat=ierr) k, l, m do while ( ierr == 0 ) count = count + 1 clhs(1, count) = k clhs(2, count) = l - clcoeff(count) = 1.0_DP - read (10,*, iostat=ierr) k, l + clcoeff(count) = m + read (10,*, iostat=ierr) k, l, m end do close (10, status='keep') @@ -101,17 +102,17 @@ subroutine readReactions() ! read data for rhs of equations ! rhs(1, i) contains the reaction number ! rhs(2, i) contains the species number of the product - ! coeff(i) contains 1.0 as a constant factor (stoichiometric coefficient) + ! coeff(i) contains the stoichiometric coefficient count = 0 ierr = 0 read (11,*, iostat=ierr) - read (11,*, iostat=ierr) k, l + read (11,*, iostat=ierr) k, l, m do while ( ierr == 0 ) count = count + 1 crhs(1, count) = k crhs(2, count) = l - crcoeff(count) = 1.0_DP - read (11,*, iostat=ierr) k, l + crcoeff(count) = m + read (11,*, iostat=ierr) k, l, m end do close (11, status='keep') diff --git a/tests/model_tests/INFO.md b/tests/model_tests/INFO.md index 59594e7ef..9fa2ccefa 100644 --- a/tests/model_tests/INFO.md +++ b/tests/model_tests/INFO.md @@ -23,3 +23,5 @@ starting at 6:30 am on 9/11/2008. - `spec_model_1` is the base case - `spec_model_kpp` is the same as the base case but the mechanism is in KPP format. + +- `spec_model_stoich` is the same as the base case but the mechanism has been adjusted to include stoichometric coefficients (e.g. 'NO + NO = NO2 + NO2' becomes '2 NO = 2 NO2') \ No newline at end of file diff --git a/tests/model_tests/env_model_1/configuration/mechanism.prod.cmp b/tests/model_tests/env_model_1/configuration/mechanism.prod.cmp index 03c06afaf..a57f31913 100644 --- a/tests/model_tests/env_model_1/configuration/mechanism.prod.cmp +++ b/tests/model_tests/env_model_1/configuration/mechanism.prod.cmp @@ -1,8 +1,8 @@ 4 6 7 numberOfSpecies numberOfReactions numberOfGenericComplex -1 2 -2 4 -2 2 -3 1 -4 1 -5 3 -6 3 +1 2 1.0 +2 4 1.0 +2 2 1.0 +3 1 1.0 +4 1 1.0 +5 3 1.0 +6 3 1.0 diff --git a/tests/model_tests/env_model_1/configuration/mechanism.reac.cmp b/tests/model_tests/env_model_1/configuration/mechanism.reac.cmp index 4a92c3726..6484822de 100644 --- a/tests/model_tests/env_model_1/configuration/mechanism.reac.cmp +++ b/tests/model_tests/env_model_1/configuration/mechanism.reac.cmp @@ -1,9 +1,9 @@ 4 6 7 numberOfSpecies numberOfReactions numberOfGenericComplex -1 1 -2 3 -3 2 -4 2 -5 2 -5 4 -6 4 -6 1 +1 1 1.0 +2 3 1.0 +3 2 1.0 +4 2 1.0 +5 2 1.0 +5 4 1.0 +6 4 1.0 +6 1 1.0 diff --git a/tests/model_tests/env_model_2/configuration/mechanism.prod.cmp b/tests/model_tests/env_model_2/configuration/mechanism.prod.cmp index 03c06afaf..a57f31913 100644 --- a/tests/model_tests/env_model_2/configuration/mechanism.prod.cmp +++ b/tests/model_tests/env_model_2/configuration/mechanism.prod.cmp @@ -1,8 +1,8 @@ 4 6 7 numberOfSpecies numberOfReactions numberOfGenericComplex -1 2 -2 4 -2 2 -3 1 -4 1 -5 3 -6 3 +1 2 1.0 +2 4 1.0 +2 2 1.0 +3 1 1.0 +4 1 1.0 +5 3 1.0 +6 3 1.0 diff --git a/tests/model_tests/env_model_2/configuration/mechanism.reac.cmp b/tests/model_tests/env_model_2/configuration/mechanism.reac.cmp index 4a92c3726..6484822de 100644 --- a/tests/model_tests/env_model_2/configuration/mechanism.reac.cmp +++ b/tests/model_tests/env_model_2/configuration/mechanism.reac.cmp @@ -1,9 +1,9 @@ 4 6 7 numberOfSpecies numberOfReactions numberOfGenericComplex -1 1 -2 3 -3 2 -4 2 -5 2 -5 4 -6 4 -6 1 +1 1 1.0 +2 3 1.0 +3 2 1.0 +4 2 1.0 +5 2 1.0 +5 4 1.0 +6 4 1.0 +6 1 1.0 diff --git a/tests/model_tests/env_model_3/configuration/mechanism.prod.cmp b/tests/model_tests/env_model_3/configuration/mechanism.prod.cmp index 03c06afaf..a57f31913 100644 --- a/tests/model_tests/env_model_3/configuration/mechanism.prod.cmp +++ b/tests/model_tests/env_model_3/configuration/mechanism.prod.cmp @@ -1,8 +1,8 @@ 4 6 7 numberOfSpecies numberOfReactions numberOfGenericComplex -1 2 -2 4 -2 2 -3 1 -4 1 -5 3 -6 3 +1 2 1.0 +2 4 1.0 +2 2 1.0 +3 1 1.0 +4 1 1.0 +5 3 1.0 +6 3 1.0 diff --git a/tests/model_tests/env_model_3/configuration/mechanism.reac.cmp b/tests/model_tests/env_model_3/configuration/mechanism.reac.cmp index 4a92c3726..6484822de 100644 --- a/tests/model_tests/env_model_3/configuration/mechanism.reac.cmp +++ b/tests/model_tests/env_model_3/configuration/mechanism.reac.cmp @@ -1,9 +1,9 @@ 4 6 7 numberOfSpecies numberOfReactions numberOfGenericComplex -1 1 -2 3 -3 2 -4 2 -5 2 -5 4 -6 4 -6 1 +1 1 1.0 +2 3 1.0 +3 2 1.0 +4 2 1.0 +5 2 1.0 +5 4 1.0 +6 4 1.0 +6 1 1.0 diff --git a/tests/model_tests/env_model_4/configuration/mechanism.prod.cmp b/tests/model_tests/env_model_4/configuration/mechanism.prod.cmp index 03c06afaf..a57f31913 100644 --- a/tests/model_tests/env_model_4/configuration/mechanism.prod.cmp +++ b/tests/model_tests/env_model_4/configuration/mechanism.prod.cmp @@ -1,8 +1,8 @@ 4 6 7 numberOfSpecies numberOfReactions numberOfGenericComplex -1 2 -2 4 -2 2 -3 1 -4 1 -5 3 -6 3 +1 2 1.0 +2 4 1.0 +2 2 1.0 +3 1 1.0 +4 1 1.0 +5 3 1.0 +6 3 1.0 diff --git a/tests/model_tests/env_model_4/configuration/mechanism.reac.cmp b/tests/model_tests/env_model_4/configuration/mechanism.reac.cmp index 4a92c3726..6484822de 100644 --- a/tests/model_tests/env_model_4/configuration/mechanism.reac.cmp +++ b/tests/model_tests/env_model_4/configuration/mechanism.reac.cmp @@ -1,9 +1,9 @@ 4 6 7 numberOfSpecies numberOfReactions numberOfGenericComplex -1 1 -2 3 -3 2 -4 2 -5 2 -5 4 -6 4 -6 1 +1 1 1.0 +2 3 1.0 +3 2 1.0 +4 2 1.0 +5 2 1.0 +5 4 1.0 +6 4 1.0 +6 1 1.0 diff --git a/tests/model_tests/firstorder/configuration/mechanism.prod.cmp b/tests/model_tests/firstorder/configuration/mechanism.prod.cmp index 5767047ed..5617305a1 100644 --- a/tests/model_tests/firstorder/configuration/mechanism.prod.cmp +++ b/tests/model_tests/firstorder/configuration/mechanism.prod.cmp @@ -1,2 +1,2 @@ 2 1 0 numberOfSpecies numberOfReactions numberOfGenericComplex -1 2 +1 2 1.0 diff --git a/tests/model_tests/firstorder/configuration/mechanism.reac.cmp b/tests/model_tests/firstorder/configuration/mechanism.reac.cmp index 273354939..cdc9e841b 100644 --- a/tests/model_tests/firstorder/configuration/mechanism.reac.cmp +++ b/tests/model_tests/firstorder/configuration/mechanism.reac.cmp @@ -1,2 +1,2 @@ 2 1 0 numberOfSpecies numberOfReactions numberOfGenericComplex -1 1 +1 1 1.0 diff --git a/tests/model_tests/secondorder/configuration/mechanism.prod.cmp b/tests/model_tests/secondorder/configuration/mechanism.prod.cmp index bb52db67b..d61e7c5a4 100644 --- a/tests/model_tests/secondorder/configuration/mechanism.prod.cmp +++ b/tests/model_tests/secondorder/configuration/mechanism.prod.cmp @@ -1,3 +1,3 @@ 2 1 0 numberOfSpecies numberOfReactions numberOfGenericComplex -1 2 -1 2 +1 2 1.0 +1 2 1.0 diff --git a/tests/model_tests/secondorder/configuration/mechanism.reac.cmp b/tests/model_tests/secondorder/configuration/mechanism.reac.cmp index 60203004b..74047d7c4 100644 --- a/tests/model_tests/secondorder/configuration/mechanism.reac.cmp +++ b/tests/model_tests/secondorder/configuration/mechanism.reac.cmp @@ -1,3 +1,3 @@ 2 1 0 numberOfSpecies numberOfReactions numberOfGenericComplex -1 1 -1 1 +1 1 1.0 +1 1 1.0 diff --git a/tests/model_tests/spec_model_1/configuration/mechanism.prod.cmp b/tests/model_tests/spec_model_1/configuration/mechanism.prod.cmp index 4fb9ec8f4..441fa1e6d 100644 --- a/tests/model_tests/spec_model_1/configuration/mechanism.prod.cmp +++ b/tests/model_tests/spec_model_1/configuration/mechanism.prod.cmp @@ -1,257 +1,257 @@ 49 146 140 numberOfSpecies numberOfReactions numberOfGenericComplex -1 2 -2 2 -4 4 -5 3 -6 5 -7 1 -8 1 -9 4 -10 5 -11 4 -11 4 -12 4 -12 4 -13 3 -13 4 -14 7 -15 8 -15 8 -16 9 -17 9 -18 9 -19 9 -20 8 -22 12 -23 12 -24 13 -25 14 -26 9 -26 4 -27 8 -27 4 -28 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a/tests/model_tests/spec_model_stoich/configuration/environmentVariables.config b/tests/model_tests/spec_model_stoich/configuration/environmentVariables.config new file mode 100644 index 000000000..f0e11ee48 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/configuration/environmentVariables.config @@ -0,0 +1,10 @@ +1 TEMP 291.45 +2 PRESS 950.2 +3 RH 67.4 +4 H2O CALC +5 DEC CALC +6 BLHEIGHT NOTUSED +7 DILUTE NOTUSED +8 JFAC NOTUSED +9 ROOF OPEN +10 ASA NOTUSED diff --git a/tests/model_tests/spec_model_stoich/configuration/initialConcentrations.config b/tests/model_tests/spec_model_stoich/configuration/initialConcentrations.config new file mode 100644 index 000000000..81e939e0e --- /dev/null +++ b/tests/model_tests/spec_model_stoich/configuration/initialConcentrations.config @@ -0,0 +1,5 @@ +CO 4.8e+12 +O3 6.11e11 +NO 6.8e10 +NO2 8.37e10 +C2H4 2.76e+9 diff --git a/tests/model_tests/spec_model_stoich/configuration/mechanism.prod.cmp b/tests/model_tests/spec_model_stoich/configuration/mechanism.prod.cmp new file mode 100644 index 000000000..5c574a263 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/configuration/mechanism.prod.cmp @@ -0,0 +1,241 @@ +49 146 140 numberOfSpecies numberOfReactions numberOfGenericComplex +1 2 1.0 +2 2 1.0 +4 4 1.0 +5 3 1.0 +6 5 1.0 +7 1 1.0 +8 1 1.0 +9 4 1.0 +10 5 1.0 +11 4 2.0 +12 4 1.0 +12 4 1.0 +13 3 1.0 +13 4 1.0 +14 7 1.0 +15 8 1.0 +15 8 1.0 +16 9 1.0 +17 9 1.0 +18 9 1.0 +19 9 1.0 +20 8 1.0 +22 12 1.0 +23 12 1.0 +24 13 1.0 +25 14 1.0 +26 9 1.0 +26 4 1.0 +27 8 1.0 +27 4 1.0 +28 15 1.0 +29 4 1.0 +30 8 1.0 +30 4 1.0 +31 4 1.0 +32 5 1.0 +33 17 1.0 +34 18 1.0 +35 9 1.0 +35 17 1.0 +36 19 1.0 +37 19 2.0 +38 20 1.0 +39 6 1.0 +40 1 1.0 +41 8 2.0 +42 3 1.0 +42 1 1.0 +43 3 1.0 +44 4 1.0 +44 1 1.0 +45 8 1.0 +45 3 1.0 +46 8 1.0 +46 4 1.0 +47 4 1.0 +47 5 1.0 +48 9 1.0 +48 4 1.0 +49 22 1.0 +50 23 1.0 +50 24 1.0 +51 25 1.0 +52 26 1.0 +53 27 1.0 +53 4 1.0 +54 27 1.0 +54 4 1.0 +55 27 1.0 +56 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b/tests/model_tests/spec_model_stoich/configuration/mechanism.reac.cmp new file mode 100644 index 000000000..2332f01b4 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/configuration/mechanism.reac.cmp @@ -0,0 +1,229 @@ +49 146 140 numberOfSpecies numberOfReactions numberOfGenericComplex +1 1 1.0 +2 1 1.0 +3 1 1.0 +3 2 1.0 +4 1 1.0 +4 3 1.0 +5 1 1.0 +5 4 1.0 +6 1 1.0 +6 4 1.0 +7 6 1.0 +8 6 1.0 +9 3 1.0 +9 2 1.0 +10 4 1.0 +10 2 1.0 +11 3 2.0 +12 3 1.0 +12 5 1.0 +13 4 1.0 +13 5 1.0 +14 4 1.0 +14 5 1.0 +15 6 1.0 +16 8 1.0 +16 2 1.0 +17 8 1.0 +17 10 1.0 +18 8 1.0 +18 11 1.0 +19 8 1.0 +19 12 1.0 +20 9 1.0 +20 2 1.0 +21 8 1.0 +21 9 1.0 +22 9 2.0 +23 9 2.0 +24 8 1.0 +24 3 1.0 +25 8 1.0 +25 4 1.0 +26 8 1.0 +26 5 1.0 +27 9 1.0 +27 3 1.0 +28 9 1.0 +28 4 1.0 +29 8 1.0 +29 15 1.0 +30 9 1.0 +30 5 1.0 +31 8 1.0 +31 13 1.0 +32 8 1.0 +32 14 1.0 +33 1 1.0 +33 16 1.0 +34 8 1.0 +34 16 1.0 +35 18 1.0 +36 14 1.0 +37 7 1.0 +38 17 1.0 +39 2 1.0 +40 2 1.0 +41 12 1.0 +42 4 1.0 +43 5 1.0 +44 5 1.0 +45 13 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1.0 +106 37 1.0 +106 8 1.0 +107 38 1.0 +107 9 1.0 +108 38 1.0 +108 9 1.0 +109 38 1.0 +109 9 1.0 +110 38 1.0 +110 3 1.0 +111 38 1.0 +111 4 1.0 +112 38 1.0 +112 5 1.0 +113 38 1.0 +114 38 1.0 +115 39 1.0 +116 39 1.0 +117 39 1.0 +118 5 1.0 +118 39 1.0 +119 8 1.0 +119 39 1.0 +120 40 1.0 +120 8 1.0 +121 41 1.0 +121 8 1.0 +122 41 1.0 +123 42 1.0 +123 8 1.0 +124 42 1.0 +125 43 1.0 +125 8 1.0 +126 44 1.0 +126 8 1.0 +127 44 1.0 +128 45 1.0 +128 8 1.0 +129 45 1.0 +130 46 1.0 +131 46 1.0 +132 46 1.0 +133 46 1.0 +134 47 1.0 +134 9 1.0 +135 47 1.0 +135 9 1.0 +136 47 1.0 +136 9 1.0 +137 47 1.0 +137 3 1.0 +138 47 1.0 +138 4 1.0 +139 47 1.0 +139 5 1.0 +140 47 1.0 +141 47 1.0 +142 48 1.0 +143 8 1.0 +143 48 1.0 +144 49 1.0 +145 49 1.0 +146 8 1.0 +146 49 1.0 diff --git a/tests/model_tests/spec_model_stoich/configuration/mechanism.ro2.cmp b/tests/model_tests/spec_model_stoich/configuration/mechanism.ro2.cmp new file mode 100644 index 000000000..fcea44b81 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/configuration/mechanism.ro2.cmp @@ -0,0 +1,6 @@ +! Note that this file is automatically generated by build/mech_converter.py -- Any manual edits to this file will be overwritten when calling build/mech_converter.py +22 !ETHENO3O2 +25 !HOCH2CH2O2 +35 !NO3CH2CO3 +38 !HOCH2CO3 +47 !HCOCO3 diff --git a/tests/model_tests/spec_model_stoich/configuration/mechanism.species.cmp b/tests/model_tests/spec_model_stoich/configuration/mechanism.species.cmp new file mode 100644 index 000000000..41001fba0 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/configuration/mechanism.species.cmp @@ -0,0 +1,49 @@ +1 O +2 O3 +3 NO +4 NO2 +5 NO3 +6 O1D +7 N2O5 +8 OH +9 HO2 +10 H2 +11 CO +12 H2O2 +13 HONO +14 HNO3 +15 HO2NO2 +16 SO2 +17 SO3 +18 HSO3 +19 NA +20 SA +21 C2H4 +22 ETHENO3O2 +23 HCHO +24 CH2OOA +25 HOCH2CH2O2 +26 ETHO2HNO3 +27 ETHENO3O +28 ETHOHNO3 +29 NO3CH2CHO +30 CH2OO +31 HYETHO2H +32 HOCH2CH2O +33 ETHGLY +34 HOCH2CHO +35 NO3CH2CO3 +36 HCOCH2O +37 HCOOH +38 HOCH2CO3 +39 GLYOX +40 NO3CH2CO2H +41 NO3CH2CO3H +42 NO3CH2PAN +43 HOCH2CO2H +44 HOCH2CO3H +45 PHAN +46 HCOCO +47 HCOCO3 +48 HCOCO2H +49 HCOCO3H diff --git a/tests/model_tests/spec_model_stoich/configuration/model.parameters b/tests/model_tests/spec_model_stoich/configuration/model.parameters new file mode 100644 index 000000000..b8895756c --- /dev/null +++ b/tests/model_tests/spec_model_stoich/configuration/model.parameters @@ -0,0 +1,13 @@ +30 number of steps +900 step size (seconds) +2 species interpolation method (pw constant = 1, pw linear = 2) +2 conditions interpolation method (pw constant = 1, pw linear = 2) +3600 rates output step size - ROPA/RODA (seconds) +23400 model start time (seconds) +0 jacobian output step size (seconds) +-7.326 latitude (degrees: North is positive, South is negative) +-72.449 longitude (degrees: West is positive, East is negative) +09 day +11 month +2008 year +1800 reaction rates output step size (seconds) diff --git a/tests/model_tests/spec_model_stoich/configuration/outputRates.config b/tests/model_tests/spec_model_stoich/configuration/outputRates.config new file mode 100644 index 000000000..78da78737 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/configuration/outputRates.config @@ -0,0 +1,2 @@ +OH +HO2 diff --git a/tests/model_tests/spec_model_stoich/configuration/outputSpecies.config b/tests/model_tests/spec_model_stoich/configuration/outputSpecies.config new file mode 100644 index 000000000..9affbbc32 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/configuration/outputSpecies.config @@ -0,0 +1,12 @@ +CO +O3 +NO +NO2 +C2H4 +OH +HO2 +ETHENO3O2 +HOCH2CH2O2 +NO3CH2CO3 +HOCH2CO3 +HCOCO3 diff --git a/tests/model_tests/spec_model_stoich/configuration/photolysisConstant.config b/tests/model_tests/spec_model_stoich/configuration/photolysisConstant.config new file mode 100644 index 000000000..e69de29bb diff --git a/tests/model_tests/spec_model_stoich/configuration/photolysisConstrained.config b/tests/model_tests/spec_model_stoich/configuration/photolysisConstrained.config new file mode 100644 index 000000000..e69de29bb diff --git a/tests/model_tests/spec_model_stoich/configuration/solver.parameters b/tests/model_tests/spec_model_stoich/configuration/solver.parameters new file mode 100644 index 000000000..988f4341d --- /dev/null +++ b/tests/model_tests/spec_model_stoich/configuration/solver.parameters @@ -0,0 +1,9 @@ +1.0e-03 atol +1.0e-04 rtol +1.0e-04 delta main +100 lookback +100 maximum solver step size (seconds) +100000 maximum number of steps in solver +2 solver type (1 = spgmr, 2 = spgmr + banded preconditioner, 3 = dense) +750 banded preconditioner upper bandwidth +750 banded preconditioner lower bandwidth diff --git a/tests/model_tests/spec_model_stoich/configuration/speciesConstant.config b/tests/model_tests/spec_model_stoich/configuration/speciesConstant.config new file mode 100644 index 000000000..e69de29bb diff --git a/tests/model_tests/spec_model_stoich/configuration/speciesConstrained.config b/tests/model_tests/spec_model_stoich/configuration/speciesConstrained.config new file mode 100644 index 000000000..e69de29bb diff --git a/tests/model_tests/spec_model_stoich/output/environmentVariables.output.cmp b/tests/model_tests/spec_model_stoich/output/environmentVariables.output.cmp new file mode 100644 index 000000000..9a56868ba --- /dev/null +++ b/tests/model_tests/spec_model_stoich/output/environmentVariables.output.cmp @@ -0,0 +1,31 @@ + t M TEMP PRESS RH H2O DEC BLHEIGHT DILUTE JFAC ROOF ASA RO2 + 2.430000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.361190E+005 + 2.520000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.576339E+005 + 2.610000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.667814E+005 + 2.700000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.702597E+005 + 2.790000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.706124E+005 + 2.880000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.687862E+005 + 2.970000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.651398E+005 + 3.060000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.598315E+005 + 3.150000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.529670E+005 + 3.240000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.446559E+005 + 3.330000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.350340E+005 + 3.420000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.242717E+005 + 3.510000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.125772E+005 + 3.600000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.001954E+005 + 3.690000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 8.740487E+004 + 3.780000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 7.451247E+004 + 3.870000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 6.184493E+004 + 3.960000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 4.973854E+004 + 4.050000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 3.852646E+004 + 4.140000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 2.852398E+004 + 4.230000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 2.001123E+004 + 4.320000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.321170E+004 + 4.410000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 8.261247E+003 + 4.500000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 5.153759E+003 + 4.590000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 3.752608E+003 + 4.680000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.445055E+004 + 4.770000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 5.287084E+004 + 4.860000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 8.789880E+004 + 4.950000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.081390E+005 + 5.040000E+004 2.361390E+019 2.914500E+002 9.502000E+002 6.740000E+001 3.575722E+017 -2.913681E-001 -1.000000E+000 -1.000000E+000 1.000000E+000 1.000000E+000 -1.000000E+000 1.172365E+005 diff --git a/tests/model_tests/spec_model_stoich/output/errors.output.cmp b/tests/model_tests/spec_model_stoich/output/errors.output.cmp new file mode 100644 index 000000000..5dfb20c54 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/output/errors.output.cmp @@ -0,0 +1,2 @@ +Number of fixed constrained species: 0 +Total number of constrained species: 0 diff --git a/tests/model_tests/spec_model_stoich/output/finalModelState.output.cmp b/tests/model_tests/spec_model_stoich/output/finalModelState.output.cmp new file mode 100644 index 000000000..7bc081f54 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/output/finalModelState.output.cmp @@ -0,0 +1,49 @@ + O -2.0859875964619107E-022 + O3 586981542046.94360 + NO 1251605.7407575778 + NO2 91074099499.752975 + NO3 535797094.09060627 + O1D -1.0177012613832968E-104 + N2O5 3054963462.1913390 + OH 612.60920532513751 + HO2 336941.83406498079 + H2 450871031.96558988 + CO 4728287598230.6523 + H2O2 13183359.339748939 + HONO 101404584.45371357 + HNO3 41867636845.770233 + HO2NO2 873178.15447825356 + SO2 0.0000000000000000 + SO3 0.0000000000000000 + HSO3 0.0000000000000000 + NA 11992023898.862070 + SA 0.0000000000000000 + C2H4 1568810595.3741844 + ETHENO3O2 109114.32863118809 + HCHO 745699469.10835016 + CH2OOA 1.1987690818568717E-003 + HOCH2CH2O2 5838.6421120599662 + ETHO2HNO3 732.13033721815373 + ETHENO3O 2.6520036624399766E-003 + ETHOHNO3 5572918.4525310462 + NO3CH2CHO 229732.68636887762 + CH2OO 77.449108886015949 + HYETHO2H 149530.14987831071 + HOCH2CH2O 4.6070371252788648E-005 + ETHGLY 67.044824055255631 + HOCH2CHO 195453657.51040667 + NO3CH2CO3 0.41925980025567855 + HCOCH2O -2.2050330861613294E-093 + HCOOH 9331869.7516260426 + HOCH2CO3 2281.9480445501817 + GLYOX 7174284.7634428032 + NO3CH2CO2H 4.3122749613629489E-003 + NO3CH2CO3H 1.0062505322475745E-002 + NO3CH2PAN 364.43355952852852 + HOCH2CO2H 1082.6951504200806 + HOCH2CO3H 2590.2259414851769 + PHAN 11073143.310216818 + HCOCO 7.9480348410989888E-008 + HCOCO3 1.1322657340610867 + HCOCO2H 1.1247957073075296 + HCOCO3H 6.1703240500965766 diff --git a/tests/model_tests/spec_model_stoich/output/jacobian.output.cmp b/tests/model_tests/spec_model_stoich/output/jacobian.output.cmp new file mode 100644 index 000000000..e69de29bb diff --git a/tests/model_tests/spec_model_stoich/output/lossRates.output.cmp b/tests/model_tests/spec_model_stoich/output/lossRates.output.cmp new file mode 100644 index 000000000..2145b6ff3 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/output/lossRates.output.cmp @@ -0,0 +1,358 @@ + time speciesNumber speciesName reactionNumber rate reaction + 2.700000E+004 8 OH 16 2.215598E+005 OH+O3=HO2 + 2.700000E+004 8 OH 17 1.111079E+000 OH+H2=HO2 + 2.700000E+004 8 OH 18 5.682014E+006 OH+CO=HO2 + 2.700000E+004 8 OH 19 2.363213E+001 OH+H2O2=HO2 + 2.700000E+004 8 OH 21 6.368545E+003 OH+HO2= + 2.700000E+004 8 OH 24 3.387884E+006 OH+NO=HONO + 2.700000E+004 8 OH 25 3.873529E+006 OH+NO2=HNO3 + 2.700000E+004 8 OH 26 7.421909E+001 OH+NO3=HO2+NO2 + 2.700000E+004 8 OH 29 3.954846E+002 OH+HO2NO2=NO2 + 2.700000E+004 8 OH 31 5.479218E+004 OH+HONO=NO2 + 2.700000E+004 8 OH 32 1.097661E+004 OH+HNO3=NO3 + 2.700000E+004 8 OH 34 0.000000E+000 OH+SO2=HSO3 + 2.700000E+004 8 OH 51 1.016853E+005 C2H4+OH=HOCH2CH2O2 + 2.700000E+004 8 OH 61 1.871643E+004 OH+HCHO=HO2+CO + 2.700000E+004 8 OH 72 2.685611E-006 ETHO2HNO3+OH=ETHENO3O2 + 2.700000E+004 8 OH 73 1.193115E-006 ETHO2HNO3+OH=NO3CH2CHO+OH + 2.700000E+004 8 OH 77 7.531964E+000 ETHOHNO3+OH=HOCH2CHO+NO2 + 2.700000E+004 8 OH 79 1.311062E-002 NO3CH2CHO+OH=NO3CH2CO3 + 2.700000E+004 8 OH 87 1.073009E+000 HYETHO2H+OH=HOCH2CH2O2 + 2.700000E+004 8 OH 88 4.060753E+000 HYETHO2H+OH=HOCH2CHO+OH + 2.700000E+004 8 OH 92 2.093588E-003 ETHGLY+OH=HOCH2CHO+HO2 + 2.700000E+004 8 OH 94 8.972810E+002 HOCH2CHO+OH=GLYOX+HO2 + 2.700000E+004 8 OH 95 3.589124E+003 HOCH2CHO+OH=HOCH2CO3 + 2.700000E+004 8 OH 106 4.150774E+000 HCOOH+OH=HO2 + 2.700000E+004 8 OH 119 6.760915E+001 OH+GLYOX=HCOCO + 2.700000E+004 8 OH 120 2.513680E-010 NO3CH2CO2H+OH=HCHO+NO2 + 2.700000E+004 8 OH 121 1.415844E-008 NO3CH2CO3H+OH=NO3CH2CO3 + 2.700000E+004 8 OH 123 4.351636E-007 NO3CH2PAN+OH=HCHO+CO+NO2 + 2.700000E+004 8 OH 125 9.828898E-004 HOCH2CO2H+OH=HCHO+HO2 + 2.700000E+004 8 OH 126 5.821025E-003 HOCH2CO3H+OH=HOCH2CO3 + 2.700000E+004 8 OH 128 1.055280E+001 PHAN+OH=HCHO+CO+NO2 + 2.700000E+004 8 OH 143 4.949233E-006 OH+HCOCO2H=CO+HO2 + 2.700000E+004 8 OH 146 1.803774E-005 OH+HCOCO3H=HCOCO3 + 2.700000E+004 9 HO2 20 1.268390E+004 HO2+O3=OH + 2.700000E+004 9 HO2 21 6.368545E+003 OH+HO2= + 2.700000E+004 9 HO2 22 3.815485E+002 HO2=H2O2 + 2.700000E+004 9 HO2 23 2.866109E+002 HO2=H2O2 + 2.700000E+004 9 HO2 27 6.034519E+006 HO2+NO=OH+NO2 + 2.700000E+004 9 HO2 28 5.856067E+005 HO2+NO2=HO2NO2 + 2.700000E+004 9 HO2 30 2.994238E+001 HO2+NO3=OH+NO2 + 2.700000E+004 9 HO2 52 4.910852E-005 ETHENO3O2+HO2=ETHO2HNO3 + 2.700000E+004 9 HO2 65 2.375234E+001 HOCH2CH2O2+HO2=HYETHO2H + 2.700000E+004 9 HO2 97 5.035020E-007 NO3CH2CO3+HO2=HCHO+NO2+OH + 2.700000E+004 9 HO2 98 1.716484E-007 NO3CH2CO3+HO2=NO3CH2CO2H+O3 + 2.700000E+004 9 HO2 99 4.691724E-007 NO3CH2CO3+HO2=NO3CH2CO3H + 2.700000E+004 9 HO2 107 1.366482E-001 HOCH2CO3+HO2=HO2+HCHO+OH + 2.700000E+004 9 HO2 108 4.658460E-002 HOCH2CO3+HO2=HOCH2CO2H+O3 + 2.700000E+004 9 HO2 109 1.273312E-001 HOCH2CO3+HO2=HOCH2CO3H + 2.700000E+004 9 HO2 134 8.323183E-005 HCOCO3+HO2=HCOCO2H+O3 + 2.700000E+004 9 HO2 135 2.275003E-004 HCOCO3+HO2=HCOCO3H + 2.700000E+004 9 HO2 136 2.441467E-004 HCOCO3+HO2=HO2+CO+OH + 3.060000E+004 8 OH 16 2.125753E+005 OH+O3=HO2 + 3.060000E+004 8 OH 17 3.804162E+000 OH+H2=HO2 + 3.060000E+004 8 OH 18 5.372741E+006 OH+CO=HO2 + 3.060000E+004 8 OH 19 5.042474E+001 OH+H2O2=HO2 + 3.060000E+004 8 OH 21 6.512700E+003 OH+HO2= + 3.060000E+004 8 OH 24 2.834276E+006 OH+NO=HONO + 3.060000E+004 8 OH 25 3.408199E+006 OH+NO2=HNO3 + 3.060000E+004 8 OH 26 7.475658E+001 OH+NO3=HO2+NO2 + 3.060000E+004 8 OH 29 3.754457E+002 OH+HO2NO2=NO2 + 3.060000E+004 8 OH 31 4.689155E+004 OH+HONO=NO2 + 3.060000E+004 8 OH 32 2.103960E+004 OH+HNO3=NO3 + 3.060000E+004 8 OH 34 0.000000E+000 OH+SO2=HSO3 + 3.060000E+004 8 OH 51 8.281373E+004 C2H4+OH=HOCH2CH2O2 + 3.060000E+004 8 OH 61 2.910632E+004 OH+HCHO=HO2+CO + 3.060000E+004 8 OH 72 5.522609E-006 ETHO2HNO3+OH=ETHENO3O2 + 3.060000E+004 8 OH 73 2.453486E-006 ETHO2HNO3+OH=NO3CH2CHO+OH + 3.060000E+004 8 OH 77 1.406764E+001 ETHOHNO3+OH=HOCH2CHO+NO2 + 3.060000E+004 8 OH 79 1.868571E-002 NO3CH2CHO+OH=NO3CH2CO3 + 3.060000E+004 8 OH 87 2.080393E+000 HYETHO2H+OH=HOCH2CH2O2 + 3.060000E+004 8 OH 88 7.873152E+000 HYETHO2H+OH=HOCH2CHO+OH + 3.060000E+004 8 OH 92 3.860583E-003 ETHGLY+OH=HOCH2CHO+HO2 + 3.060000E+004 8 OH 94 1.488032E+003 HOCH2CHO+OH=GLYOX+HO2 + 3.060000E+004 8 OH 95 5.952126E+003 HOCH2CHO+OH=HOCH2CO3 + 3.060000E+004 8 OH 106 7.297522E+000 HCOOH+OH=HO2 + 3.060000E+004 8 OH 119 2.181039E+002 OH+GLYOX=HCOCO + 3.060000E+004 8 OH 120 1.023902E-009 NO3CH2CO2H+OH=HCHO+NO2 + 3.060000E+004 8 OH 121 5.615221E-008 NO3CH2CO3H+OH=NO3CH2CO3 + 3.060000E+004 8 OH 123 1.258990E-006 NO3CH2PAN+OH=HCHO+CO+NO2 + 3.060000E+004 8 OH 125 4.620817E-003 HOCH2CO2H+OH=HCHO+HO2 + 3.060000E+004 8 OH 126 2.671011E-002 HOCH2CO3H+OH=HOCH2CO3 + 3.060000E+004 8 OH 128 3.599271E+001 PHAN+OH=HCHO+CO+NO2 + 3.060000E+004 8 OH 143 3.789619E-005 OH+HCOCO2H=CO+HO2 + 3.060000E+004 8 OH 146 1.471978E-004 OH+HCOCO3H=HCOCO3 + 3.060000E+004 9 HO2 20 1.380297E+004 HO2+O3=OH + 3.060000E+004 9 HO2 21 6.512700E+003 OH+HO2= + 3.060000E+004 9 HO2 22 4.425563E+002 HO2=H2O2 + 3.060000E+004 9 HO2 23 3.324386E+002 HO2=H2O2 + 3.060000E+004 9 HO2 27 5.726036E+006 HO2+NO=OH+NO2 + 3.060000E+004 9 HO2 28 5.844159E+005 HO2+NO2=HO2NO2 + 3.060000E+004 9 HO2 30 3.420724E+001 HO2+NO3=OH+NO2 + 3.060000E+004 9 HO2 52 5.461170E-005 ETHENO3O2+HO2=ETHO2HNO3 + 3.060000E+004 9 HO2 65 2.364820E+001 HOCH2CH2O2+HO2=HYETHO2H + 3.060000E+004 9 HO2 97 9.390159E-007 NO3CH2CO3+HO2=HCHO+NO2+OH + 3.060000E+004 9 HO2 98 3.201191E-007 NO3CH2CO3+HO2=NO3CH2CO2H+O3 + 3.060000E+004 9 HO2 99 8.749921E-007 NO3CH2CO3+HO2=NO3CH2CO3H + 3.060000E+004 9 HO2 107 2.943922E-001 HOCH2CO3+HO2=HO2+HCHO+OH + 3.060000E+004 9 HO2 108 1.003610E-001 HOCH2CO3+HO2=HOCH2CO2H+O3 + 3.060000E+004 9 HO2 109 2.743200E-001 HOCH2CO3+HO2=HOCH2CO3H + 3.060000E+004 9 HO2 134 3.227209E-004 HCOCO3+HO2=HCOCO2H+O3 + 3.060000E+004 9 HO2 135 8.821036E-004 HCOCO3+HO2=HCOCO3H + 3.060000E+004 9 HO2 136 9.466478E-004 HCOCO3+HO2=HO2+CO+OH + 3.420000E+004 8 OH 16 1.632835E+005 OH+O3=HO2 + 3.420000E+004 8 OH 17 5.421460E+000 OH+H2=HO2 + 3.420000E+004 8 OH 18 4.079694E+006 OH+CO=HO2 + 3.420000E+004 8 OH 19 5.733091E+001 OH+H2O2=HO2 + 3.420000E+004 8 OH 21 4.333303E+003 OH+HO2= + 3.420000E+004 8 OH 24 1.882567E+006 OH+NO=HONO + 3.420000E+004 8 OH 25 2.486535E+006 OH+NO2=HNO3 + 3.420000E+004 8 OH 26 6.255614E+001 OH+NO3=HO2+NO2 + 3.420000E+004 8 OH 29 2.396757E+002 OH+HO2NO2=NO2 + 3.420000E+004 8 OH 31 2.702323E+004 OH+HONO=NO2 + 3.420000E+004 8 OH 32 2.230812E+004 OH+HNO3=NO3 + 3.420000E+004 8 OH 34 0.000000E+000 OH+SO2=HSO3 + 3.420000E+004 8 OH 51 5.530901E+004 C2H4+OH=HOCH2CH2O2 + 3.420000E+004 8 OH 61 2.557788E+004 OH+HCHO=HO2+CO + 3.420000E+004 8 OH 72 6.393648E-006 ETHO2HNO3+OH=ETHENO3O2 + 3.420000E+004 8 OH 73 2.840456E-006 ETHO2HNO3+OH=NO3CH2CHO+OH + 3.420000E+004 8 OH 77 1.455666E+001 ETHOHNO3+OH=HOCH2CHO+NO2 + 3.420000E+004 8 OH 79 1.753272E-002 NO3CH2CHO+OH=NO3CH2CO3 + 3.420000E+004 8 OH 87 2.049057E+000 HYETHO2H+OH=HOCH2CH2O2 + 3.420000E+004 8 OH 88 7.754565E+000 HYETHO2H+OH=HOCH2CHO+OH + 3.420000E+004 8 OH 92 3.651645E-003 ETHGLY+OH=HOCH2CHO+HO2 + 3.420000E+004 8 OH 94 1.386867E+003 HOCH2CHO+OH=GLYOX+HO2 + 3.420000E+004 8 OH 95 5.547467E+003 HOCH2CHO+OH=HOCH2CO3 + 3.420000E+004 8 OH 106 7.777804E+000 HCOOH+OH=HO2 + 3.420000E+004 8 OH 119 2.684661E+002 OH+GLYOX=HCOCO + 3.420000E+004 8 OH 120 1.567411E-009 NO3CH2CO2H+OH=HCHO+NO2 + 3.420000E+004 8 OH 121 8.389048E-008 NO3CH2CO3H+OH=NO3CH2CO3 + 3.420000E+004 8 OH 123 1.539335E-006 NO3CH2PAN+OH=HCHO+CO+NO2 + 3.420000E+004 8 OH 125 7.349286E-003 HOCH2CO2H+OH=HCHO+HO2 + 3.420000E+004 8 OH 126 4.151241E-002 HOCH2CO3H+OH=HOCH2CO3 + 3.420000E+004 8 OH 128 4.648277E+001 PHAN+OH=HCHO+CO+NO2 + 3.420000E+004 8 OH 143 6.539129E-005 OH+HCOCO2H=CO+HO2 + 3.420000E+004 8 OH 146 2.761534E-004 OH+HCOCO3H=HCOCO3 + 3.420000E+004 9 HO2 20 1.214781E+004 HO2+O3=OH + 3.420000E+004 9 HO2 21 4.333303E+003 OH+HO2= + 3.420000E+004 9 HO2 22 3.373824E+002 HO2=H2O2 + 3.420000E+004 9 HO2 23 2.534343E+002 HO2=H2O2 + 3.420000E+004 9 HO2 27 4.357710E+006 HO2+NO=OH+NO2 + 3.420000E+004 9 HO2 28 4.885259E+005 HO2+NO2=HO2NO2 + 3.420000E+004 9 HO2 30 3.279702E+001 HO2+NO3=OH+NO2 + 3.420000E+004 9 HO2 52 5.264864E-005 ETHENO3O2+HO2=ETHO2HNO3 + 3.420000E+004 9 HO2 65 1.582336E+001 HOCH2CH2O2+HO2=HYETHO2H + 3.420000E+004 9 HO2 97 9.462237E-007 NO3CH2CO3+HO2=HCHO+NO2+OH + 3.420000E+004 9 HO2 98 3.225763E-007 NO3CH2CO3+HO2=NO3CH2CO2H+O3 + 3.420000E+004 9 HO2 99 8.817085E-007 NO3CH2CO3+HO2=NO3CH2CO3H + 3.420000E+004 9 HO2 107 2.961294E-001 HOCH2CO3+HO2=HO2+HCHO+OH + 3.420000E+004 9 HO2 108 1.009532E-001 HOCH2CO3+HO2=HOCH2CO2H+O3 + 3.420000E+004 9 HO2 109 2.759388E-001 HOCH2CO3+HO2=HOCH2CO3H + 3.420000E+004 9 HO2 134 3.847455E-004 HCOCO3+HO2=HCOCO2H+O3 + 3.420000E+004 9 HO2 135 1.051638E-003 HCOCO3+HO2=HCOCO3H + 3.420000E+004 9 HO2 136 1.128587E-003 HCOCO3+HO2=HO2+CO+OH + 3.780000E+004 8 OH 16 9.025986E+004 OH+O3=HO2 + 3.780000E+004 8 OH 17 4.234536E+000 OH+H2=HO2 + 3.780000E+004 8 OH 18 2.246482E+006 OH+CO=HO2 + 3.780000E+004 8 OH 19 3.817854E+001 OH+H2O2=HO2 + 3.780000E+004 8 OH 21 1.543211E+003 OH+HO2= + 3.780000E+004 8 OH 24 8.897089E+005 OH+NO=HONO + 3.780000E+004 8 OH 25 1.388720E+006 OH+NO2=HNO3 + 3.780000E+004 8 OH 26 4.026972E+001 OH+NO3=HO2+NO2 + 3.780000E+004 8 OH 29 8.667099E+001 OH+HO2NO2=NO2 + 3.780000E+004 8 OH 31 9.106416E+003 OH+HONO=NO2 + 3.780000E+004 8 OH 32 1.441968E+004 OH+HNO3=NO3 + 3.780000E+004 8 OH 34 0.000000E+000 OH+SO2=HSO3 + 3.780000E+004 8 OH 51 2.793667E+004 C2H4+OH=HOCH2CH2O2 + 3.780000E+004 8 OH 61 1.426425E+004 OH+HCHO=HO2+CO + 3.780000E+004 8 OH 72 4.576298E-006 ETHO2HNO3+OH=ETHENO3O2 + 3.780000E+004 8 OH 73 2.033076E-006 ETHO2HNO3+OH=NO3CH2CHO+OH + 3.780000E+004 8 OH 77 9.273624E+000 ETHOHNO3+OH=HOCH2CHO+NO2 + 3.780000E+004 8 OH 79 1.198214E-002 NO3CH2CHO+OH=NO3CH2CO3 + 3.780000E+004 8 OH 87 1.192541E+000 HYETHO2H+OH=HOCH2CH2O2 + 3.780000E+004 8 OH 88 4.513116E+000 HYETHO2H+OH=HOCH2CHO+OH + 3.780000E+004 8 OH 92 2.090937E-003 ETHGLY+OH=HOCH2CHO+HO2 + 3.780000E+004 8 OH 94 8.191502E+002 HOCH2CHO+OH=GLYOX+HO2 + 3.780000E+004 8 OH 95 3.276601E+003 HOCH2CHO+OH=HOCH2CO3 + 3.780000E+004 8 OH 106 5.393340E+000 HCOOH+OH=HO2 + 3.780000E+004 8 OH 119 1.719544E+002 OH+GLYOX=HCOCO + 3.780000E+004 8 OH 120 1.200443E-009 NO3CH2CO2H+OH=HCHO+NO2 + 3.780000E+004 8 OH 121 6.299354E-008 NO3CH2CO3H+OH=NO3CH2CO3 + 3.780000E+004 8 OH 123 1.025164E-006 NO3CH2PAN+OH=HCHO+CO+NO2 + 3.780000E+004 8 OH 125 5.562135E-003 HOCH2CO2H+OH=HCHO+HO2 + 3.780000E+004 8 OH 126 3.078390E-002 HOCH2CO3H+OH=HOCH2CO3 + 3.780000E+004 8 OH 128 3.049223E+001 PHAN+OH=HCHO+CO+NO2 + 3.780000E+004 8 OH 143 4.257501E-005 OH+HCOCO2H=CO+HO2 + 3.780000E+004 8 OH 146 2.057254E-004 OH+HCOCO3H=HCOCO3 + 3.780000E+004 9 HO2 20 7.849724E+003 HO2+O3=OH + 3.780000E+004 9 HO2 21 1.543211E+003 OH+HO2= + 3.780000E+004 9 HO2 22 1.404535E+002 HO2=H2O2 + 3.780000E+004 9 HO2 23 1.055056E+002 HO2=H2O2 + 3.780000E+004 9 HO2 27 2.407465E+006 HO2+NO=OH+NO2 + 3.780000E+004 9 HO2 28 3.189421E+005 HO2+NO2=HO2NO2 + 3.780000E+004 9 HO2 30 2.468012E+001 HO2+NO3=OH+NO2 + 3.780000E+004 9 HO2 52 4.228706E-005 ETHENO3O2+HO2=ETHO2HNO3 + 3.780000E+004 9 HO2 65 6.022890E+000 HOCH2CH2O2+HO2=HYETHO2H + 3.780000E+004 9 HO2 97 5.394064E-007 NO3CH2CO3+HO2=HCHO+NO2+OH + 3.780000E+004 9 HO2 98 1.838885E-007 NO3CH2CO3+HO2=NO3CH2CO2H+O3 + 3.780000E+004 9 HO2 99 5.026287E-007 NO3CH2CO3+HO2=NO3CH2CO3H + 3.780000E+004 9 HO2 107 1.520589E-001 HOCH2CO3+HO2=HO2+HCHO+OH + 3.780000E+004 9 HO2 108 5.183825E-002 HOCH2CO3+HO2=HOCH2CO2H+O3 + 3.780000E+004 9 HO2 109 1.416912E-001 HOCH2CO3+HO2=HOCH2CO3H + 3.780000E+004 9 HO2 134 1.742341E-004 HCOCO3+HO2=HCOCO2H+O3 + 3.780000E+004 9 HO2 135 4.762399E-004 HCOCO3+HO2=HCOCO3H + 3.780000E+004 9 HO2 136 5.110867E-004 HCOCO3+HO2=HO2+CO+OH + 4.140000E+004 8 OH 16 2.664425E+004 OH+O3=HO2 + 4.140000E+004 8 OH 17 1.517231E+000 OH+H2=HO2 + 4.140000E+004 8 OH 18 6.690740E+005 OH+CO=HO2 + 4.140000E+004 8 OH 19 1.230456E+001 OH+H2O2=HO2 + 4.140000E+004 8 OH 21 1.785062E+002 OH+HO2= + 4.140000E+004 8 OH 24 2.057016E+005 OH+NO=HONO + 4.140000E+004 8 OH 25 4.576359E+005 OH+NO2=HNO3 + 4.140000E+004 8 OH 26 1.664132E+001 OH+NO3=HO2+NO2 + 4.140000E+004 8 OH 29 1.115009E+001 OH+HO2NO2=NO2 + 4.140000E+004 8 OH 31 1.186337E+003 OH+HONO=NO2 + 4.140000E+004 8 OH 32 4.531640E+003 OH+HNO3=NO3 + 4.140000E+004 8 OH 34 0.000000E+000 OH+SO2=HSO3 + 4.140000E+004 8 OH 51 7.996190E+003 C2H4+OH=HOCH2CH2O2 + 4.140000E+004 8 OH 61 4.089703E+003 OH+HCHO=HO2+CO + 4.140000E+004 8 OH 72 1.604361E-006 ETHO2HNO3+OH=ETHENO3O2 + 4.140000E+004 8 OH 73 7.127570E-007 ETHO2HNO3+OH=NO3CH2CHO+OH + 4.140000E+004 8 OH 77 2.915991E+000 ETHOHNO3+OH=HOCH2CHO+NO2 + 4.140000E+004 8 OH 79 4.853829E-003 NO3CH2CHO+OH=NO3CH2CO3 + 4.140000E+004 8 OH 87 3.473880E-001 HYETHO2H+OH=HOCH2CH2O2 + 4.140000E+004 8 OH 88 1.314674E+000 HYETHO2H+OH=HOCH2CHO+OH + 4.140000E+004 8 OH 92 6.116853E-004 ETHGLY+OH=HOCH2CHO+HO2 + 4.140000E+004 8 OH 94 2.472418E+002 HOCH2CHO+OH=GLYOX+HO2 + 4.140000E+004 8 OH 95 9.889672E+002 HOCH2CHO+OH=HOCH2CO3 + 4.140000E+004 8 OH 106 1.917208E+000 HCOOH+OH=HO2 + 4.140000E+004 8 OH 119 4.948703E+001 OH+GLYOX=HCOCO + 4.140000E+004 8 OH 120 3.998466E-010 NO3CH2CO2H+OH=HCHO+NO2 + 4.140000E+004 8 OH 121 2.071036E-008 NO3CH2CO3H+OH=NO3CH2CO3 + 4.140000E+004 8 OH 123 3.060416E-007 NO3CH2PAN+OH=HCHO+CO+NO2 + 4.140000E+004 8 OH 125 1.819136E-003 HOCH2CO2H+OH=HCHO+HO2 + 4.140000E+004 8 OH 126 9.925377E-003 HOCH2CO3H+OH=HOCH2CO3 + 4.140000E+004 8 OH 128 8.623094E+000 PHAN+OH=HCHO+CO+NO2 + 4.140000E+004 8 OH 143 1.058223E-005 OH+HCOCO2H=CO+HO2 + 4.140000E+004 8 OH 146 6.241976E-005 OH+HCOCO3H=HCOCO3 + 4.140000E+004 9 HO2 20 3.015445E+003 HO2+O3=OH + 4.140000E+004 9 HO2 21 1.785062E+002 OH+HO2= + 4.140000E+004 9 HO2 22 2.114214E+001 HO2=H2O2 + 4.140000E+004 9 HO2 23 1.588152E+001 HO2=H2O2 + 4.140000E+004 9 HO2 27 7.243323E+005 HO2+NO=OH+NO2 + 4.140000E+004 9 HO2 28 1.367746E+005 HO2+NO2=HO2NO2 + 4.140000E+004 9 HO2 30 1.327225E+001 HO2+NO3=OH+NO2 + 4.140000E+004 9 HO2 52 2.812687E-005 ETHENO3O2+HO2=ETHO2HNO3 + 4.140000E+004 9 HO2 65 8.636653E-001 HOCH2CH2O2+HO2=HYETHO2H + 4.140000E+004 9 HO2 97 1.416306E-007 NO3CH2CO3+HO2=HCHO+NO2+OH + 4.140000E+004 9 HO2 98 4.828317E-008 NO3CH2CO3+HO2=NO3CH2CO2H+O3 + 4.140000E+004 9 HO2 99 1.319740E-007 NO3CH2CO3+HO2=NO3CH2CO3H + 4.140000E+004 9 HO2 107 3.517449E-002 HOCH2CO3+HO2=HO2+HCHO+OH + 4.140000E+004 9 HO2 108 1.199130E-002 HOCH2CO3+HO2=HOCH2CO2H+O3 + 4.140000E+004 9 HO2 109 3.277623E-002 HOCH2CO3+HO2=HOCH2CO3H + 4.140000E+004 9 HO2 134 2.138905E-005 HCOCO3+HO2=HCOCO2H+O3 + 4.140000E+004 9 HO2 135 5.846341E-005 HCOCO3+HO2=HCOCO3H + 4.140000E+004 9 HO2 136 6.274122E-005 HCOCO3+HO2=HO2+CO+OH + 4.500000E+004 8 OH 16 1.117582E+003 OH+O3=HO2 + 4.500000E+004 8 OH 17 7.038076E-002 OH+H2=HO2 + 4.500000E+004 8 OH 18 2.909103E+004 OH+CO=HO2 + 4.500000E+004 8 OH 19 5.625889E-001 OH+H2O2=HO2 + 4.500000E+004 8 OH 21 1.104331E+000 OH+HO2= + 4.500000E+004 8 OH 24 2.854596E+003 OH+NO=HONO + 4.500000E+004 8 OH 25 2.601321E+004 OH+NO2=HNO3 + 4.500000E+004 8 OH 26 2.626629E+000 OH+NO3=HO2+NO2 + 4.500000E+004 8 OH 29 9.106431E-002 OH+HO2NO2=NO2 + 4.500000E+004 8 OH 31 1.835555E+001 OH+HONO=NO2 + 4.500000E+004 8 OH 32 1.958773E+002 OH+HNO3=NO3 + 4.500000E+004 8 OH 34 0.000000E+000 OH+SO2=HSO3 + 4.500000E+004 8 OH 51 3.442724E+002 C2H4+OH=HOCH2CH2O2 + 4.500000E+004 8 OH 61 1.735258E+002 OH+HCHO=HO2+CO + 4.500000E+004 8 OH 72 7.885250E-008 ETHO2HNO3+OH=ETHENO3O2 + 4.500000E+004 8 OH 73 3.503117E-008 ETHO2HNO3+OH=NO3CH2CHO+OH + 4.500000E+004 8 OH 77 1.280121E-001 ETHOHNO3+OH=HOCH2CHO+NO2 + 4.500000E+004 8 OH 79 3.689060E-004 NO3CH2CHO+OH=NO3CH2CO3 + 4.500000E+004 8 OH 87 1.491029E-002 HYETHO2H+OH=HOCH2CH2O2 + 4.500000E+004 8 OH 88 5.642734E-002 HYETHO2H+OH=HOCH2CHO+OH + 4.500000E+004 8 OH 92 2.637669E-005 ETHGLY+OH=HOCH2CHO+HO2 + 4.500000E+004 8 OH 94 1.072816E+001 HOCH2CHO+OH=GLYOX+HO2 + 4.500000E+004 8 OH 95 4.291262E+001 HOCH2CHO+OH=HOCH2CO3 + 4.500000E+004 8 OH 106 9.636251E-002 HCOOH+OH=HO2 + 4.500000E+004 8 OH 119 1.975886E+000 OH+GLYOX=HCOCO + 4.500000E+004 8 OH 120 1.772072E-011 NO3CH2CO2H+OH=HCHO+NO2 + 4.500000E+004 8 OH 121 9.138267E-010 NO3CH2CO3H+OH=NO3CH2CO3 + 4.500000E+004 8 OH 123 1.199847E-008 NO3CH2PAN+OH=HCHO+CO+NO2 + 4.500000E+004 8 OH 125 8.026569E-005 HOCH2CO2H+OH=HCHO+HO2 + 4.500000E+004 8 OH 126 4.358670E-004 HOCH2CO3H+OH=HOCH2CO3 + 4.500000E+004 8 OH 128 3.244875E-001 PHAN+OH=HCHO+CO+NO2 + 4.500000E+004 8 OH 143 3.828657E-007 OH+HCOCO2H=CO+HO2 + 4.500000E+004 8 OH 146 2.665503E-006 OH+HCOCO3H=HCOCO3 + 4.500000E+004 9 HO2 20 4.137510E+002 HO2+O3=OH + 4.500000E+004 9 HO2 21 1.104331E+000 OH+HO2= + 4.500000E+004 9 HO2 22 4.278650E-001 HO2=H2O2 + 4.500000E+004 9 HO2 23 3.214029E-001 HO2=H2O2 + 4.500000E+004 9 HO2 27 3.288187E+004 HO2+NO=OH+NO2 + 4.500000E+004 9 HO2 28 2.543261E+004 HO2+NO2=HO2NO2 + 4.500000E+004 9 HO2 30 6.852786E+000 HO2+NO3=OH+NO2 + 4.500000E+004 9 HO2 52 4.429797E-005 ETHENO3O2+HO2=ETHO2HNO3 + 4.500000E+004 9 HO2 65 1.667213E-002 HOCH2CH2O2+HO2=HYETHO2H + 4.500000E+004 9 HO2 97 1.379016E-008 NO3CH2CO3+HO2=HCHO+NO2+OH + 4.500000E+004 9 HO2 98 4.701193E-009 NO3CH2CO3+HO2=NO3CH2CO2H+O3 + 4.500000E+004 9 HO2 99 1.284993E-008 NO3CH2CO3+HO2=NO3CH2CO3H + 4.500000E+004 9 HO2 107 3.580825E-003 HOCH2CO3+HO2=HO2+HCHO+OH + 4.500000E+004 9 HO2 108 1.220736E-003 HOCH2CO3+HO2=HOCH2CO2H+O3 + 4.500000E+004 9 HO2 109 3.336678E-003 HOCH2CO3+HO2=HOCH2CO3H + 4.500000E+004 9 HO2 134 1.564266E-007 HCOCO3+HO2=HCOCO2H+O3 + 4.500000E+004 9 HO2 135 4.275660E-007 HCOCO3+HO2=HCOCO3H + 4.500000E+004 9 HO2 136 4.588513E-007 HCOCO3+HO2=HO2+CO+OH + 4.860000E+004 8 OH 16 1.702632E+001 OH+O3=HO2 + 4.860000E+004 8 OH 17 1.101462E-003 OH+H2=HO2 + 4.860000E+004 8 OH 18 4.544481E+002 OH+CO=HO2 + 4.860000E+004 8 OH 19 9.225306E-003 OH+H2O2=HO2 + 4.860000E+004 8 OH 21 1.313926E-002 OH+HO2= + 4.860000E+004 8 OH 24 4.888976E-003 OH+NO=HONO + 4.860000E+004 8 OH 25 4.179099E+002 OH+NO2=HNO3 + 4.860000E+004 8 OH 26 3.413481E+000 OH+NO3=HO2+NO2 + 4.860000E+004 8 OH 29 1.085075E-003 OH+HO2NO2=NO2 + 4.860000E+004 8 OH 31 2.643027E-001 OH+HONO=NO2 + 4.860000E+004 8 OH 32 2.995048E+000 OH+HNO3=NO3 + 4.860000E+004 8 OH 34 0.000000E+000 OH+SO2=HSO3 + 4.860000E+004 8 OH 51 5.361966E+000 C2H4+OH=HOCH2CH2O2 + 4.860000E+004 8 OH 61 2.726222E+000 OH+HCHO=HO2+CO + 4.860000E+004 8 OH 72 3.353173E-007 ETHO2HNO3+OH=ETHENO3O2 + 4.860000E+004 8 OH 73 1.489688E-007 ETHO2HNO3+OH=NO3CH2CHO+OH + 4.860000E+004 8 OH 77 2.000016E-003 ETHOHNO3+OH=HOCH2CHO+NO2 + 4.860000E+004 8 OH 79 9.380132E-005 NO3CH2CHO+OH=NO3CH2CO3 + 4.860000E+004 8 OH 87 2.329007E-004 HYETHO2H+OH=HOCH2CH2O2 + 4.860000E+004 8 OH 88 8.814024E-004 HYETHO2H+OH=HOCH2CHO+OH + 4.860000E+004 8 OH 92 4.129952E-007 ETHGLY+OH=HOCH2CHO+HO2 + 4.860000E+004 8 OH 94 1.673441E-001 HOCH2CHO+OH=GLYOX+HO2 + 4.860000E+004 8 OH 95 6.693763E-001 HOCH2CHO+OH=HOCH2CO3 + 4.860000E+004 8 OH 106 1.701159E-003 HCOOH+OH=HO2 + 4.860000E+004 8 OH 119 3.057042E-002 OH+GLYOX=HCOCO + 4.860000E+004 8 OH 120 2.804122E-013 NO3CH2CO2H+OH=HCHO+NO2 + 4.860000E+004 8 OH 121 1.443462E-011 NO3CH2CO3H+OH=NO3CH2CO3 + 4.860000E+004 8 OH 123 3.724181E-010 NO3CH2PAN+OH=HCHO+CO+NO2 + 4.860000E+004 8 OH 125 1.258404E-006 HOCH2CO2H+OH=HCHO+HO2 + 4.860000E+004 8 OH 126 6.831518E-006 HOCH2CO3H+OH=HOCH2CO3 + 4.860000E+004 8 OH 128 5.114451E-003 PHAN+OH=HCHO+CO+NO2 + 4.860000E+004 8 OH 143 5.901848E-009 OH+HCOCO2H=CO+HO2 + 4.860000E+004 8 OH 146 4.163094E-008 OH+HCOCO3H=HCOCO3 + 4.860000E+004 9 HO2 20 3.073262E+002 HO2+O3=OH + 4.860000E+004 9 HO2 21 1.313926E-002 OH+HO2= + 4.860000E+004 9 HO2 22 2.481974E-001 HO2=H2O2 + 4.860000E+004 9 HO2 23 1.864405E-001 HO2=H2O2 + 4.860000E+004 9 HO2 27 2.745674E+000 HO2+NO=OH+NO2 + 4.860000E+004 9 HO2 28 1.992044E+004 HO2+NO2=HO2NO2 + 4.860000E+004 9 HO2 30 4.341953E+002 HO2+NO3=OH+NO2 + 4.860000E+004 9 HO2 52 2.188924E-001 ETHENO3O2+HO2=ETHO2HNO3 + 4.860000E+004 9 HO2 65 1.793048E-002 HOCH2CH2O2+HO2=HYETHO2H + 4.860000E+004 9 HO2 97 1.492836E-007 NO3CH2CO3+HO2=HCHO+NO2+OH + 4.860000E+004 9 HO2 98 5.089214E-008 NO3CH2CO3+HO2=NO3CH2CO2H+O3 + 4.860000E+004 9 HO2 99 1.391052E-007 NO3CH2CO3+HO2=NO3CH2CO3H + 4.860000E+004 9 HO2 107 3.624850E-003 HOCH2CO3+HO2=HO2+HCHO+OH + 4.860000E+004 9 HO2 108 1.235744E-003 HOCH2CO3+HO2=HOCH2CO2H+O3 + 4.860000E+004 9 HO2 109 3.377701E-003 HOCH2CO3+HO2=HOCH2CO3H + 4.860000E+004 9 HO2 134 4.889743E-007 HCOCO3+HO2=HCOCO2H+O3 + 4.860000E+004 9 HO2 135 1.336530E-006 HCOCO3+HO2=HCOCO3H + 4.860000E+004 9 HO2 136 1.434324E-006 HCOCO3+HO2=HO2+CO+OH diff --git a/tests/model_tests/spec_model_stoich/output/mainSolverParameters.output.cmp b/tests/model_tests/spec_model_stoich/output/mainSolverParameters.output.cmp new file mode 100644 index 000000000..3604461c0 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/output/mainSolverParameters.output.cmp @@ -0,0 +1,31 @@ + t currentStepSize previousStepSize LENRW LENIW NST NFE NETF NCFN NNI NSETUPS QU QCUR NOR LENRWLS LENIWLS LS_FLAG NFELS NJTV NPE NPS NLI NCFL + 2.43E+04 1.00000000E+002 6.65202490E+001 579 50 155 191 1 0 190 44 5 4 0 15546 105 0 278 278 3 447 278 0 + 2.52E+04 1.00000000E+002 1.00000000E+002 579 50 164 201 1 0 200 45 4 4 0 15546 105 0 304 304 3 483 304 0 + 2.61E+04 1.00000000E+002 1.00000000E+002 579 50 173 210 1 0 209 45 5 5 0 15546 105 0 322 322 3 510 322 0 + 2.70E+04 1.00000000E+002 1.00000000E+002 579 50 182 219 1 0 218 46 4 4 0 15546 105 0 331 331 4 528 331 0 + 2.79E+04 1.00000000E+002 1.00000000E+002 579 50 191 228 1 0 227 46 4 4 0 15546 105 0 340 340 4 546 340 0 + 2.88E+04 1.00000000E+002 1.00000000E+002 579 50 200 237 1 0 236 47 4 4 0 15546 105 0 348 348 4 563 348 0 + 2.97E+04 1.00000000E+002 1.00000000E+002 579 50 209 246 1 0 245 47 4 3 0 15546 105 0 357 357 4 581 357 0 + 3.06E+04 1.00000000E+002 1.00000000E+002 579 50 218 255 1 0 254 48 4 4 0 15546 105 0 366 366 4 599 366 0 + 3.15E+04 1.00000000E+002 1.00000000E+002 579 50 227 264 1 0 263 48 4 3 0 15546 105 0 375 375 4 617 375 0 + 3.24E+04 1.00000000E+002 1.00000000E+002 579 50 236 273 1 0 272 49 4 4 0 15546 105 0 387 387 5 638 387 0 + 3.33E+04 1.00000000E+002 1.00000000E+002 579 50 245 282 1 0 281 49 4 3 0 15546 105 0 395 395 5 655 395 0 + 3.42E+04 1.00000000E+002 1.00000000E+002 579 50 254 291 1 0 290 49 4 4 0 15546 105 0 402 402 5 671 402 0 + 3.51E+04 1.00000000E+002 1.00000000E+002 579 50 263 300 1 0 299 50 4 3 0 15546 105 0 411 411 5 689 411 0 + 3.60E+04 1.00000000E+002 1.00000000E+002 579 50 272 309 1 0 308 50 4 4 0 15546 105 0 419 419 5 706 419 0 + 3.69E+04 1.00000000E+002 1.00000000E+002 579 50 281 318 1 0 317 51 4 3 0 15546 105 0 428 428 5 724 428 0 + 3.78E+04 1.00000000E+002 1.00000000E+002 579 50 290 327 1 0 326 51 4 4 0 15546 105 0 437 437 5 742 437 0 + 3.87E+04 1.00000000E+002 1.00000000E+002 579 50 299 336 1 0 335 52 4 3 0 15546 105 0 446 446 6 760 446 0 + 3.96E+04 1.00000000E+002 1.00000000E+002 579 50 308 345 1 0 344 52 4 4 0 15546 105 0 455 455 6 778 455 0 + 4.05E+04 1.00000000E+002 1.00000000E+002 579 50 317 354 1 0 353 53 4 4 0 15546 105 0 464 464 6 796 464 0 + 4.14E+04 1.00000000E+002 1.00000000E+002 579 50 326 363 1 0 362 53 4 4 0 15546 105 0 474 474 6 815 474 0 + 4.23E+04 1.00000000E+002 1.00000000E+002 579 50 335 372 1 0 371 53 4 4 0 15546 105 0 489 489 6 839 489 0 + 4.32E+04 1.00000000E+002 1.00000000E+002 579 50 344 381 1 0 380 54 4 4 0 15546 105 0 507 507 6 866 507 0 + 4.41E+04 1.00000000E+002 1.00000000E+002 579 50 353 390 1 0 389 54 4 5 0 15546 105 0 540 540 6 908 540 0 + 4.50E+04 1.00000000E+002 1.00000000E+002 579 50 362 399 1 0 398 55 4 4 0 15546 105 0 569 569 7 946 569 0 + 4.59E+04 6.58728261E+001 6.58728261E+001 579 50 372 415 2 0 414 56 4 4 0 15546 105 0 623 623 7 1016 623 0 + 4.68E+04 2.50109535E+001 2.50109535E+001 579 50 390 441 4 0 440 58 4 4 0 15546 105 0 745 745 7 1164 745 0 + 4.77E+04 1.00000000E+002 1.00000000E+002 579 50 476 592 30 0 591 107 4 4 0 15546 105 0 902 902 9 1448 902 0 + 4.86E+04 1.00000000E+002 1.00000000E+002 579 50 485 601 30 0 600 107 5 5 0 15546 105 0 920 920 9 1475 920 0 + 4.95E+04 1.00000000E+002 1.00000000E+002 579 50 494 610 30 0 609 107 4 4 0 15546 105 0 935 935 9 1499 935 0 + 5.04E+04 1.00000000E+002 1.00000000E+002 579 50 503 619 30 0 618 108 4 4 0 15546 105 0 947 947 9 1520 947 0 diff --git a/tests/model_tests/spec_model_stoich/output/photolysisRates.output.cmp b/tests/model_tests/spec_model_stoich/output/photolysisRates.output.cmp new file mode 100644 index 000000000..4700e967a --- /dev/null +++ b/tests/model_tests/spec_model_stoich/output/photolysisRates.output.cmp @@ -0,0 +1,31 @@ + t J1 J2 J3 J4 J5 J6 J7 J8 J11 J12 J13 J14 J15 J16 J17 J18 J19 J20 J21 J22 J23 J24 J31 J32 J33 J34 J35 J41 J51 J52 J53 J54 J55 J56 J61 + 2.430000E+004 3.663925E-005 4.384407E-004 7.764841E-006 8.855794E-003 2.221914E-002 1.535626E-001 1.967022E-003 6.703261E-007 3.210360E-005 4.905566E-005 4.730384E-006 1.972512E-005 1.959330E-005 1.175458E-005 5.412368E-005 1.089342E-006 1.089342E-006 5.586370E-004 5.937774E-007 3.899272E-006 1.785843E-006 1.785401E-006 5.572421E-005 8.401372E-006 2.745634E-005 1.241698E-004 2.668800E-004 5.708706E-006 1.131655E-006 1.334059E-006 1.751976E-006 2.925916E-006 8.183259E-006 3.097731E-005 5.714504E-004 + 2.520000E+004 3.666388E-005 4.384909E-004 7.767201E-006 8.857172E-003 2.222100E-002 1.535757E-001 1.967350E-003 6.706384E-007 3.211447E-005 4.906758E-005 4.732707E-006 1.973365E-005 1.960010E-005 1.175865E-005 5.414222E-005 1.089572E-006 1.089572E-006 5.587549E-004 5.941098E-007 3.901009E-006 1.786218E-006 1.785776E-006 5.572983E-005 8.402219E-006 2.746430E-005 1.241841E-004 2.669095E-004 5.710370E-006 1.132160E-006 1.334698E-006 1.752785E-006 2.927182E-006 8.186442E-006 3.099057E-005 5.715831E-004 + 2.610000E+004 3.635296E-005 4.378547E-004 7.737332E-006 8.839718E-003 2.219739E-002 1.534100E-001 1.963186E-003 6.666913E-007 3.197699E-005 4.891657E-005 4.703344E-006 1.962586E-005 1.951412E-005 1.170707E-005 5.390772E-005 1.086661E-006 1.086661E-006 5.572622E-004 5.899095E-007 3.879043E-006 1.781467E-006 1.781026E-006 5.565858E-005 8.391476E-006 2.736345E-005 1.240030E-004 2.665354E-004 5.689304E-006 1.125776E-006 1.326627E-006 1.742554E-006 2.911178E-006 8.146178E-006 3.082290E-005 5.699024E-004 + 2.700000E+004 3.571172E-005 4.365282E-004 7.675260E-006 8.803289E-003 2.214807E-002 1.530638E-001 1.954495E-003 6.585187E-007 3.169142E-005 4.860215E-005 4.642556E-006 1.940245E-005 1.933557E-005 1.159996E-005 5.342065E-005 1.080596E-006 1.080596E-006 5.541519E-004 5.812309E-007 3.833527E-006 1.771567E-006 1.771128E-006 5.550963E-005 8.369019E-006 2.715375E-005 1.236245E-004 2.657534E-004 5.645511E-006 1.112551E-006 1.309918E-006 1.721365E-006 2.878015E-006 8.062661E-006 3.047539E-005 5.664032E-004 + 2.790000E+004 3.475091E-005 4.345031E-004 7.581039E-006 8.747579E-003 2.207258E-002 1.525336E-001 1.941208E-003 6.461899E-007 3.125828E-005 4.812330E-005 4.550879E-006 1.906489E-005 1.906489E-005 1.143757E-005 5.268193E-005 1.071347E-006 1.071347E-006 5.494085E-004 5.681872E-007 3.764778E-006 1.756469E-006 1.756034E-006 5.528122E-005 8.334583E-006 2.683514E-005 1.230448E-004 2.645550E-004 5.579001E-006 1.092585E-006 1.284720E-006 1.689392E-006 2.827921E-006 7.936296E-006 2.995035E-005 5.610752E-004 + 2.880000E+004 3.348671E-005 4.317667E-004 7.454749E-006 8.672113E-003 2.197014E-002 1.518136E-001 1.923220E-003 6.298107E-007 3.067836E-005 4.747844E-005 4.429132E-006 1.861538E-005 1.870274E-005 1.122031E-005 5.169298E-005 1.058867E-006 1.058867E-006 5.430087E-004 5.509489E-007 3.673282E-006 1.736097E-006 1.735667E-006 5.497062E-005 8.287754E-006 2.640752E-005 1.222577E-004 2.629265E-004 5.489785E-006 1.066028E-006 1.251259E-006 1.646898E-006 2.761243E-006 7.767701E-006 2.925126E-005 5.539021E-004 + 2.970000E+004 3.194052E-005 4.283011E-004 7.296496E-006 8.576226E-003 2.183972E-002 1.508961E-001 1.900380E-003 6.095228E-007 2.995274E-005 4.666541E-005 4.278411E-006 1.805689E-005 1.825002E-005 1.094870E-005 5.045574E-005 1.043093E-006 1.043093E-006 5.349194E-004 5.297425E-007 3.559689E-006 1.710347E-006 1.709924E-006 5.457398E-005 8.227955E-006 2.587073E-005 1.212545E-004 2.608487E-004 5.377879E-006 1.033083E-006 1.209836E-006 1.594235E-006 2.678448E-006 7.557707E-006 2.838285E-005 5.448614E-004 + 3.060000E+004 3.013870E-005 4.240826E-004 7.106411E-006 8.459047E-003 2.167989E-002 1.497704E-001 1.872493E-003 5.855035E-007 2.908278E-005 4.568135E-005 4.100097E-006 1.739319E-005 1.770785E-005 1.062344E-005 4.897265E-005 1.023941E-006 1.023941E-006 5.250980E-004 5.048487E-007 3.424822E-006 1.679081E-006 1.678666E-006 5.408622E-005 8.154416E-006 2.522457E-005 1.200238E-004 2.582963E-004 5.243295E-006 9.940043E-007 1.160830E-006 1.531846E-006 2.580124E-006 7.307364E-006 2.735100E-005 5.339235E-004 + 3.150000E+004 2.811224E-005 4.190808E-004 6.884647E-006 8.319460E-003 2.148887E-002 1.484230E-001 1.839309E-003 5.579660E-007 2.807015E-005 4.452271E-005 3.895854E-006 1.662883E-005 1.707762E-005 1.024535E-005 4.724672E-005 1.001306E-006 1.001306E-006 5.134902E-004 4.765997E-007 3.269677E-006 1.642127E-006 1.641721E-006 5.350074E-005 8.066145E-006 2.446877E-005 1.185509E-004 2.552368E-004 5.086047E-006 9.491000E-007 1.104697E-006 1.460265E-006 2.466978E-006 7.017946E-006 2.616290E-005 5.210508E-004 + 3.240000E+004 2.589638E-005 4.132571E-004 6.631378E-006 8.156067E-003 2.126433E-002 1.468367E-001 1.800515E-003 5.271596E-007 2.691686E-005 4.318508E-005 3.667635E-006 1.576919E-005 1.636098E-005 9.815414E-006 4.528159E-005 9.750561E-007 9.750561E-007 5.000288E-004 4.453772E-007 3.095428E-006 1.599268E-006 1.598872E-006 5.280918E-005 7.961881E-006 2.360297E-005 1.168170E-004 2.516288E-004 4.906139E-006 8.987301E-007 1.041968E-006 1.380116E-006 2.339846E-006 6.690957E-006 2.482695E-005 5.061968E-004 + 3.330000E+004 2.353018E-005 4.065633E-004 6.346800E-006 7.967129E-003 2.100335E-002 1.449895E-001 1.755726E-003 4.933698E-007 2.562529E-005 4.166311E-005 3.417694E-006 1.482051E-005 1.555988E-005 9.334812E-006 4.308156E-005 9.450308E-007 9.450308E-007 4.846312E-004 4.116086E-007 2.903440E-006 1.550240E-006 1.549856E-006 5.200099E-005 7.840032E-006 2.262672E-005 1.147988E-004 2.474202E-004 4.703572E-006 8.433098E-007 9.732526E-007 1.292116E-006 2.199690E-006 6.328150E-006 2.335292E-005 4.893040E-004 + 3.420000E+004 2.105605E-005 3.989388E-004 6.031129E-006 7.750492E-003 2.070225E-002 1.428536E-001 1.704463E-003 4.569195E-007 2.419827E-005 3.995038E-005 3.148593E-006 1.378996E-005 1.467661E-005 8.804912E-006 4.065179E-005 9.110342E-007 9.110342E-007 4.671970E-004 3.757647E-007 2.695277E-006 1.494721E-006 1.494351E-006 5.106284E-005 7.698590E-006 2.153948E-005 1.124668E-004 2.425456E-004 4.478335E-006 7.833113E-007 8.992406E-007 1.197080E-006 2.047608E-006 5.931542E-006 2.175193E-005 4.703022E-004 + 3.510000E+004 1.851921E-005 3.903070E-004 5.684612E-006 7.503489E-003 2.035631E-002 1.403938E-001 1.646140E-003 4.181699E-007 2.263919E-005 3.803921E-005 2.863223E-006 1.268573E-005 1.371386E-005 8.227332E-006 3.799845E-005 8.728287E-007 8.728287E-007 4.476045E-004 3.383561E-007 2.472723E-006 1.432321E-006 1.431967E-006 4.997785E-005 7.535010E-006 2.034062E-005 1.097839E-004 2.369225E-004 4.230409E-006 7.192674E-007 8.207035E-007 1.095923E-006 1.884846E-006 5.503446E-006 2.003667E-005 4.491064E-004 + 3.600000E+004 1.596717E-005 3.805712E-004 5.307534E-006 7.222804E-003 1.995951E-002 1.375646E-001 1.580031E-003 3.775238E-007 2.095216E-005 3.592054E-005 2.564836E-006 1.151716E-005 1.267484E-005 7.603995E-006 3.512908E-005 8.301271E-007 8.301271E-007 4.257062E-004 2.999300E-007 2.237809E-006 1.362567E-006 1.362230E-006 4.872452E-005 7.346049E-006 1.902947E-005 1.067030E-004 2.304459E-004 3.959769E-006 6.517774E-007 7.385011E-007 9.896706E-007 1.712809E-006 5.046518E-006 1.822147E-005 4.256136E-004 + 3.690000E+004 1.344909E-005 3.696070E-004 4.900246E-006 6.904303E-003 1.950399E-002 1.343073E-001 1.505240E-003 3.354290E-007 1.914232E-005 3.358374E-005 2.257088E-006 1.029494E-005 1.156344E-005 6.937234E-006 3.205310E-005 7.825825E-007 7.825825E-007 4.013244E-004 2.610679E-007 1.992856E-006 1.284888E-006 1.284570E-006 4.727514E-005 7.127531E-006 1.760535E-005 1.031640E-004 2.229817E-004 3.666398E-006 5.815151E-007 6.535898E-007 8.794704E-007 1.533089E-006 4.563820E-006 1.632263E-005 3.996996E-004 + 3.780000E+004 1.101520E-005 3.572524E-004 4.463212E-006 6.542792E-003 1.897940E-002 1.305440E-001 1.420652E-003 2.923849E-007 1.721628E-005 3.101659E-005 1.944102E-006 9.031412E-006 1.038450E-005 6.229955E-006 2.878265E-005 7.297776E-007 7.297776E-007 3.742449E-004 2.223834E-007 1.740531E-006 1.198593E-006 1.198297E-006 4.559359E-005 6.874007E-006 1.606784E-005 9.908917E-005 2.143560E-004 3.350312E-006 5.092429E-007 5.670357E-007 7.666118E-007 1.347498E-006 4.058936E-006 1.435884E-005 3.712157E-004 + 3.870000E+004 8.716015E-006 3.432924E-004 3.997105E-006 6.131706E-003 1.837175E-002 1.261699E-001 1.324877E-003 2.489526E-007 1.518292E-005 2.820542E-005 1.630563E-006 7.741028E-006 9.144268E-006 5.485906E-006 2.533397E-005 6.712134E-007 6.712134E-007 3.442120E-004 1.845211E-007 1.483947E-006 1.102860E-006 1.102587E-006 4.363198E-005 6.578262E-006 1.441704E-005 9.437645E-005 2.043402E-004 3.011618E-006 4.358313E-007 4.800357E-007 6.525561E-007 1.158127E-006 3.536131E-006 1.235174E-005 3.399851E-004 + 3.960000E+004 6.601589E-006 3.274348E-004 3.502986E-006 5.662702E-003 1.766174E-002 1.210406E-001 1.216184E-003 2.057705E-007 1.305470E-005 2.513579E-005 1.321866E-006 6.441054E-006 7.851156E-006 4.710131E-006 2.172980E-005 6.063033E-007 6.063033E-007 3.109248E-004 1.481568E-007 1.226794E-006 9.967153E-007 9.964686E-007 4.132577E-005 6.230562E-006 1.265440E-005 8.888979E-005 1.926292E-004 2.650632E-006 3.622917E-007 3.939497E-007 5.389832E-007 9.674297E-007 3.000631E-006 1.032694E-005 3.058031E-004 + 4.050000E+004 4.720409E-006 3.092706E-004 2.982650E-006 5.125166E-003 1.682186E-002 1.149507E-001 1.092425E-003 1.635794E-007 1.084997E-005 2.179442E-005 1.024320E-006 5.152686E-006 6.517055E-006 3.909766E-006 1.800344E-005 5.343819E-007 5.343819E-007 2.740420E-004 1.140010E-007 9.735651E-007 8.790508E-007 8.788333E-007 3.858613E-005 5.817514E-006 1.078407E-005 8.244459E-005 1.788083E-004 2.268120E-006 2.898260E-007 3.103503E-007 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1.584777E-007 2.231032E-007 4.210400E-007 1.396567E-006 4.502360E-006 1.833875E-004 + 4.320000E+004 8.967198E-007 2.332006E-004 1.314386E-006 2.955996E-003 1.298621E-002 8.697082E-002 6.040687E-004 5.291976E-008 4.166771E-006 1.018549E-005 2.824903E-007 1.674179E-006 2.506054E-006 1.503453E-006 6.787441E-006 2.710529E-007 2.710529E-007 1.390015E-004 3.255733E-008 3.029659E-007 4.475267E-007 4.474159E-007 2.622290E-005 3.953548E-006 4.700204E-006 5.426574E-005 1.177402E-004 1.021137E-006 9.587242E-008 9.534659E-008 1.362886E-007 2.641603E-007 9.064330E-007 2.823245E-006 1.357409E-004 + 4.410000E+004 3.150514E-007 1.952581E-004 7.708300E-007 2.002538E-003 1.088738E-002 7.168062E-002 3.971175E-004 2.615198E-008 2.210693E-006 6.053476E-006 1.231199E-007 8.128935E-007 1.338295E-006 8.028811E-007 3.551521E-006 1.697272E-007 1.697272E-007 8.703959E-005 1.529486E-008 1.427882E-007 2.809867E-007 2.809171E-007 1.984616E-005 2.992146E-006 2.705741E-006 4.028431E-005 8.718473E-005 6.055379E-007 4.772351E-008 4.537522E-008 6.626736E-008 1.333567E-007 4.789340E-007 1.421678E-006 8.592625E-005 + 4.500000E+004 5.376318E-008 1.446703E-004 3.052413E-007 9.772666E-004 7.934727E-003 5.044893E-002 1.833181E-004 8.008978E-009 7.253621E-007 2.372879E-006 2.945195E-008 2.349433E-007 4.474901E-007 2.684620E-007 1.134815E-006 7.273287E-008 7.273287E-008 3.729891E-005 4.468587E-009 3.910192E-008 1.210217E-007 1.209917E-007 1.180127E-005 1.779241E-006 1.021789E-006 2.321184E-005 4.983127E-005 2.435280E-007 1.465815E-008 1.294547E-008 1.956991E-008 4.182602E-008 1.608018E-007 4.423040E-007 3.817353E-005 + 4.590000E+004 1.169013E-009 7.564653E-005 3.828182E-008 1.741800E-004 3.792653E-003 2.196983E-002 2.856514E-005 6.324189E-010 5.735729E-008 2.648166E-007 1.232053E-009 1.508696E-008 3.771219E-008 2.262461E-008 8.397447E-008 9.869957E-009 9.869957E-009 5.061516E-006 3.562588E-010 2.211032E-009 1.662830E-008 1.662418E-008 3.324377E-006 5.012063E-007 1.103782E-007 6.127910E-006 1.278457E-005 3.128385E-008 1.133764E-009 8.589003E-010 1.391958E-009 3.357119E-009 1.457629E-008 3.450026E-008 5.895228E-006 + 4.680000E+004 7.376315E-027 9.390202E-008 5.124918E-018 1.455665E-013 7.073089E-007 1.143179E-006 4.631457E-015 3.777997E-021 2.471681E-020 1.952241E-018 1.711143E-024 2.479438E-021 4.720058E-020 2.831697E-020 1.553168E-020 5.754781E-019 5.754781E-019 2.951170E-016 1.724885E-020 8.091523E-023 1.132077E-018 1.131797E-018 5.397476E-013 8.137612E-014 1.373821E-018 5.394892E-013 6.868487E-013 4.528438E-018 3.372905E-021 5.858643E-022 1.777919E-021 1.263351E-020 1.217019E-019 7.922903E-020 3.271556E-015 + 4.770000E+004 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 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0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 + 5.040000E+004 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 diff --git a/tests/model_tests/spec_model_stoich/output/photolysisRatesParameters.output.cmp b/tests/model_tests/spec_model_stoich/output/photolysisRatesParameters.output.cmp new file mode 100644 index 000000000..bb48749f1 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/output/photolysisRatesParameters.output.cmp @@ -0,0 +1,31 @@ + t latitude longitude secx cosx lha sinld cosld eqtime + 2.340000E+004 -7.326000E+000 -7.244900E+001 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 + 2.430000E+004 -7.326000E+000 -7.244900E+001 1.014205E+000 9.859942E-001 -3.751710E-002 3.663024E-002 9.500325E-001 6.973437E-002 + 2.520000E+004 -7.326000E+000 -7.244900E+001 1.013898E+000 9.862922E-001 2.793275E-002 3.663024E-002 9.500325E-001 6.973437E-002 + 2.610000E+004 -7.326000E+000 -7.244900E+001 1.017787E+000 9.825235E-001 9.338259E-002 3.663024E-002 9.500325E-001 6.973437E-002 + 2.700000E+004 -7.326000E+000 -7.244900E+001 1.025952E+000 9.747044E-001 1.588324E-001 3.663024E-002 9.500325E-001 6.973437E-002 + 2.790000E+004 -7.326000E+000 -7.244900E+001 1.038564E+000 9.628682E-001 2.242823E-001 3.663024E-002 9.500325E-001 6.973437E-002 + 2.880000E+004 -7.326000E+000 -7.244900E+001 1.055893E+000 9.470658E-001 2.897321E-001 3.663024E-002 9.500325E-001 6.973437E-002 + 2.970000E+004 -7.326000E+000 -7.244900E+001 1.078324E+000 9.273648E-001 3.551820E-001 3.663024E-002 9.500325E-001 6.973437E-002 + 3.060000E+004 -7.326000E+000 -7.244900E+001 1.106379E+000 9.038495E-001 4.206318E-001 3.663024E-002 9.500325E-001 6.973437E-002 + 3.150000E+004 -7.326000E+000 -7.244900E+001 1.140744E+000 8.766206E-001 4.860817E-001 3.663024E-002 9.500325E-001 6.973437E-002 + 3.240000E+004 -7.326000E+000 -7.244900E+001 1.182320E+000 8.457948E-001 5.515315E-001 3.663024E-002 9.500325E-001 6.973437E-002 + 3.330000E+004 -7.326000E+000 -7.244900E+001 1.232280E+000 8.115040E-001 6.169814E-001 3.663024E-002 9.500325E-001 6.973437E-002 + 3.420000E+004 -7.326000E+000 -7.244900E+001 1.292165E+000 7.738951E-001 6.824312E-001 3.663024E-002 9.500325E-001 6.973437E-002 + 3.510000E+004 -7.326000E+000 -7.244900E+001 1.364016E+000 7.331291E-001 7.478811E-001 3.663024E-002 9.500325E-001 6.973437E-002 + 3.600000E+004 -7.326000E+000 -7.244900E+001 1.450578E+000 6.893806E-001 8.133309E-001 3.663024E-002 9.500325E-001 6.973437E-002 + 3.690000E+004 -7.326000E+000 -7.244900E+001 1.555605E+000 6.428369E-001 8.787808E-001 3.663024E-002 9.500325E-001 6.973437E-002 + 3.780000E+004 -7.326000E+000 -7.244900E+001 1.684360E+000 5.936973E-001 9.442306E-001 3.663024E-002 9.500325E-001 6.973437E-002 + 3.870000E+004 -7.326000E+000 -7.244900E+001 1.844432E+000 5.421723E-001 1.009680E+000 3.663024E-002 9.500325E-001 6.973437E-002 + 3.960000E+004 -7.326000E+000 -7.244900E+001 2.047156E+000 4.884825E-001 1.075130E+000 3.663024E-002 9.500325E-001 6.973437E-002 + 4.050000E+004 -7.326000E+000 -7.244900E+001 2.310228E+000 4.328577E-001 1.140580E+000 3.663024E-002 9.500325E-001 6.973437E-002 + 4.140000E+004 -7.326000E+000 -7.244900E+001 2.662858E+000 3.755363E-001 1.206030E+000 3.663024E-002 9.500325E-001 6.973437E-002 + 4.230000E+004 -7.326000E+000 -7.244900E+001 3.156928E+000 3.167636E-001 1.271480E+000 3.663024E-002 9.500325E-001 6.973437E-002 + 4.320000E+004 -7.326000E+000 -7.244900E+001 3.894212E+000 2.567914E-001 1.336930E+000 3.663024E-002 9.500325E-001 6.973437E-002 + 4.410000E+004 -7.326000E+000 -7.244900E+001 5.105261E+000 1.958764E-001 1.402380E+000 3.663024E-002 9.500325E-001 6.973437E-002 + 4.500000E+004 -7.326000E+000 -7.244900E+001 7.447157E+000 1.342794E-001 1.467829E+000 3.663024E-002 9.500325E-001 6.973437E-002 + 4.590000E+004 -7.326000E+000 -7.244900E+001 1.337171E+001 7.478477E-002 1.530624E+000 3.663024E-002 9.500325E-001 6.973437E-002 + 4.680000E+004 -7.326000E+000 -7.244900E+001 8.991747E+001 1.112131E-002 1.597650E+000 3.663024E-002 9.500325E-001 6.973437E-002 + 4.770000E+004 -7.326000E+000 -7.244900E+001 1.000000E+002 0.000000E+000 1.665776E+000 3.663024E-002 9.500325E-001 6.973437E-002 + 4.860000E+004 -7.326000E+000 -7.244900E+001 1.000000E+002 0.000000E+000 1.731226E+000 3.663024E-002 9.500325E-001 6.973437E-002 + 4.950000E+004 -7.326000E+000 -7.244900E+001 1.000000E+002 0.000000E+000 1.796675E+000 3.663024E-002 9.500325E-001 6.973437E-002 diff --git a/tests/model_tests/spec_model_stoich/output/productionRates.output.cmp b/tests/model_tests/spec_model_stoich/output/productionRates.output.cmp new file mode 100644 index 000000000..f43b78724 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/output/productionRates.output.cmp @@ -0,0 +1,400 @@ + time speciesNumber speciesName reactionNumber rate reaction + 2.700000E+004 8 OH 15 3.983258E+006 O1D=OH+OH + 2.700000E+004 8 OH 20 1.268390E+004 HO2+O3=OH + 2.700000E+004 8 OH 27 6.034519E+006 HO2+NO=OH+NO2 + 2.700000E+004 8 OH 30 2.994238E+001 HO2+NO3=OH+NO2 + 2.700000E+004 8 OH 41 2.050463E+001 H2O2=OH + 2.700000E+004 8 OH 45 3.323672E+006 HONO=OH+NO + 2.700000E+004 8 OH 46 8.259177E+003 HNO3=OH+NO2 + 2.700000E+004 8 OH 64 2.532344E+002 CH2OOA=HO2+CO+OH + 2.700000E+004 8 OH 73 1.193115E-006 ETHO2HNO3+OH=NO3CH2CHO+OH + 2.700000E+004 8 OH 74 7.872380E-007 ETHO2HNO3=ETHENO3O+OH + 2.700000E+004 8 OH 88 4.060753E+000 HYETHO2H+OH=HOCH2CHO+OH + 2.700000E+004 8 OH 89 3.145330E-001 HYETHO2H=HOCH2CH2O+OH + 2.700000E+004 8 OH 97 5.035020E-007 NO3CH2CO3+HO2=HCHO+NO2+OH + 2.700000E+004 8 OH 107 1.366482E-001 HOCH2CO3+HO2=HO2+HCHO+OH + 2.700000E+004 8 OH 122 4.169149E-009 NO3CH2CO3H=HCHO+NO2+OH + 2.700000E+004 8 OH 127 1.005188E-003 HOCH2CO3H=HCHO+HO2+OH + 2.700000E+004 8 OH 132 3.853287E+001 HCOCO=CO+OH + 2.700000E+004 8 OH 136 2.441467E-004 HCOCO3+HO2=HO2+CO+OH + 2.700000E+004 8 OH 144 1.220292E-006 HCOCO3H=HO2+CO+OH + 2.700000E+004 8 OH 145 4.179435E-006 HCOCO3H=HO2+CO+OH + 2.700000E+004 9 HO2 16 2.215598E+005 OH+O3=HO2 + 2.700000E+004 9 HO2 17 1.111079E+000 OH+H2=HO2 + 2.700000E+004 9 HO2 18 5.682014E+006 OH+CO=HO2 + 2.700000E+004 9 HO2 19 2.363213E+001 OH+H2O2=HO2 + 2.700000E+004 9 HO2 26 7.421909E+001 OH+NO3=HO2+NO2 + 2.700000E+004 9 HO2 35 0.000000E+000 HSO3=HO2+SO3 + 2.700000E+004 9 HO2 48 5.847003E+005 HO2NO2=HO2+NO2 + 2.700000E+004 9 HO2 58 1.308701E+004 HCHO=CO+HO2 + 2.700000E+004 9 HO2 60 1.595815E-001 NO3+HCHO=HNO3+CO+HO2 + 2.700000E+004 9 HO2 61 1.871643E+004 OH+HCHO=HO2+CO + 2.700000E+004 9 HO2 64 2.532344E+002 CH2OOA=HO2+CO+OH + 2.700000E+004 9 HO2 76 2.465018E-001 ETHENO3O=NO3CH2CHO+HO2 + 2.700000E+004 9 HO2 90 7.282384E+004 HOCH2CH2O=HO2+HCHO + 2.700000E+004 9 HO2 91 2.835469E+004 HOCH2CH2O=HO2+HOCH2CHO + 2.700000E+004 9 HO2 92 2.093588E-003 ETHGLY+OH=HOCH2CHO+HO2 + 2.700000E+004 9 HO2 94 8.972810E+002 HOCH2CHO+OH=GLYOX+HO2 + 2.700000E+004 9 HO2 96 1.642445E+003 HOCH2CHO=HO2+HCHO+CO + 2.700000E+004 9 HO2 105 9.567375E-002 HCOCH2O=HCHO+CO+HO2 + 2.700000E+004 9 HO2 106 4.150774E+000 HCOOH+OH=HO2 + 2.700000E+004 9 HO2 107 1.366482E-001 HOCH2CO3+HO2=HO2+HCHO+OH + 2.700000E+004 9 HO2 110 2.561593E+003 HOCH2CO3+NO=NO2+HO2+HCHO + 2.700000E+004 9 HO2 112 5.461681E-003 HOCH2CO3+NO3=NO2+HO2+HCHO + 2.700000E+004 9 HO2 113 2.316194E-003 HOCH2CO3=HCHO+HO2 + 2.700000E+004 9 HO2 116 3.491961E+001 GLYOX=CO+HO2 + 2.700000E+004 9 HO2 125 9.828898E-004 HOCH2CO2H+OH=HCHO+HO2 + 2.700000E+004 9 HO2 127 1.005188E-003 HOCH2CO3H=HCHO+HO2+OH + 2.700000E+004 9 HO2 130 7.853106E+000 HCOCO=CO+HO2 + 2.700000E+004 9 HO2 131 1.419167E+001 HCOCO=CO+HO2 + 2.700000E+004 9 HO2 136 2.441467E-004 HCOCO3+HO2=HO2+CO+OH + 2.700000E+004 9 HO2 137 4.576750E+000 HCOCO3+NO=HO2+CO+NO2 + 2.700000E+004 9 HO2 138 2.312073E+000 HCOCO3+NO2=HO2+CO+NO3 + 2.700000E+004 9 HO2 139 9.758284E-006 HCOCO3+NO3=HO2+CO+NO2 + 2.700000E+004 9 HO2 140 4.138300E-006 HCOCO3=CO+HO2 + 2.700000E+004 9 HO2 142 9.418308E-006 HCOCO2H=HO2+CO + 2.700000E+004 9 HO2 143 4.949233E-006 OH+HCOCO2H=CO+HO2 + 2.700000E+004 9 HO2 144 1.220292E-006 HCOCO3H=HO2+CO+OH + 2.700000E+004 9 HO2 145 4.179435E-006 HCOCO3H=HO2+CO+OH + 3.060000E+004 8 OH 15 3.396733E+006 O1D=OH+OH + 3.060000E+004 8 OH 20 1.380297E+004 HO2+O3=OH + 3.060000E+004 8 OH 27 5.726036E+006 HO2+NO=OH+NO2 + 3.060000E+004 8 OH 30 3.420724E+001 HO2+NO3=OH+NO2 + 3.060000E+004 8 OH 41 4.266174E+001 H2O2=OH + 3.060000E+004 8 OH 45 2.869911E+006 HONO=OH+NO + 3.060000E+004 8 OH 46 1.482368E+004 HNO3=OH+NO2 + 3.060000E+004 8 OH 64 2.195287E+002 CH2OOA=HO2+CO+OH + 3.060000E+004 8 OH 73 2.453486E-006 ETHO2HNO3+OH=NO3CH2CHO+OH + 3.060000E+004 8 OH 74 1.583423E-006 ETHO2HNO3=ETHENO3O+OH + 3.060000E+004 8 OH 88 7.873152E+000 HYETHO2H+OH=HOCH2CHO+OH + 3.060000E+004 8 OH 89 5.964826E-001 HYETHO2H=HOCH2CH2O+OH + 3.060000E+004 8 OH 97 9.390159E-007 NO3CH2CO3+HO2=HCHO+NO2+OH + 3.060000E+004 8 OH 107 2.943922E-001 HOCH2CO3+HO2=HO2+HCHO+OH + 3.060000E+004 8 OH 122 1.617292E-008 NO3CH2CO3H=HCHO+NO2+OH + 3.060000E+004 8 OH 127 4.511419E-003 HOCH2CO3H=HCHO+HO2+OH + 3.060000E+004 8 OH 132 1.273427E+002 HCOCO=CO+OH + 3.060000E+004 8 OH 136 9.466478E-004 HCOCO3+HO2=HO2+CO+OH + 3.060000E+004 8 OH 144 9.740301E-006 HCOCO3H=HO2+CO+OH + 3.060000E+004 8 OH 145 3.289530E-005 HCOCO3H=HO2+CO+OH + 3.060000E+004 9 HO2 16 2.125753E+005 OH+O3=HO2 + 3.060000E+004 9 HO2 17 3.804162E+000 OH+H2=HO2 + 3.060000E+004 9 HO2 18 5.372741E+006 OH+CO=HO2 + 3.060000E+004 9 HO2 19 5.042474E+001 OH+H2O2=HO2 + 3.060000E+004 9 HO2 26 7.475658E+001 OH+NO3=HO2+NO2 + 3.060000E+004 9 HO2 35 0.000000E+000 HSO3=HO2+SO3 + 3.060000E+004 9 HO2 48 5.845739E+005 HO2NO2=HO2+NO2 + 3.060000E+004 9 HO2 58 1.966925E+004 HCHO=CO+HO2 + 3.060000E+004 9 HO2 60 2.772413E-001 NO3+HCHO=HNO3+CO+HO2 + 3.060000E+004 9 HO2 61 2.910632E+004 OH+HCHO=HO2+CO + 3.060000E+004 9 HO2 64 2.195287E+002 CH2OOA=HO2+CO+OH + 3.060000E+004 9 HO2 76 2.241703E-001 ETHENO3O=NO3CH2CHO+HO2 + 3.060000E+004 9 HO2 90 5.868637E+004 HOCH2CH2O=HO2+HCHO + 3.060000E+004 9 HO2 91 2.285013E+004 HOCH2CH2O=HO2+HOCH2CHO + 3.060000E+004 9 HO2 92 3.860583E-003 ETHGLY+OH=HOCH2CHO+HO2 + 3.060000E+004 9 HO2 94 1.488032E+003 HOCH2CHO+OH=GLYOX+HO2 + 3.060000E+004 9 HO2 96 2.627071E+003 HOCH2CHO=HO2+HCHO+CO + 3.060000E+004 9 HO2 105 1.289137E-001 HCOCH2O=HCHO+CO+HO2 + 3.060000E+004 9 HO2 106 7.297522E+000 HCOOH+OH=HO2 + 3.060000E+004 9 HO2 107 2.943922E-001 HOCH2CO3+HO2=HO2+HCHO+OH + 3.060000E+004 9 HO2 110 4.514663E+003 HOCH2CO3+NO=NO2+HO2+HCHO + 3.060000E+004 9 HO2 112 1.158942E-002 HOCH2CO3+NO3=NO2+HO2+HCHO + 3.060000E+004 9 HO2 113 4.340314E-003 HOCH2CO3=HCHO+HO2 + 3.060000E+004 9 HO2 116 1.102072E+002 GLYOX=CO+HO2 + 3.060000E+004 9 HO2 125 4.620817E-003 HOCH2CO2H+OH=HCHO+HO2 + 3.060000E+004 9 HO2 127 4.511419E-003 HOCH2CO3H=HCHO+HO2+OH + 3.060000E+004 9 HO2 130 2.595280E+001 HCOCO=CO+HO2 + 3.060000E+004 9 HO2 131 4.690038E+001 HCOCO=CO+HO2 + 3.060000E+004 9 HO2 136 9.466478E-004 HCOCO3+HO2=HO2+CO+OH + 3.060000E+004 9 HO2 137 1.451735E+001 HCOCO3+NO=HO2+CO+NO2 + 3.060000E+004 9 HO2 138 7.713232E+000 HCOCO3+NO2=HO2+CO+NO3 + 3.060000E+004 9 HO2 139 3.726696E-005 HCOCO3+NO3=HO2+CO+NO2 + 3.060000E+004 9 HO2 140 1.395672E-005 HCOCO3=CO+HO2 + 3.060000E+004 9 HO2 142 7.373638E-005 HCOCO2H=HO2+CO + 3.060000E+004 9 HO2 143 3.789619E-005 OH+HCOCO2H=CO+HO2 + 3.060000E+004 9 HO2 144 9.740301E-006 HCOCO3H=HO2+CO+OH + 3.060000E+004 9 HO2 145 3.289530E-005 HCOCO3H=HO2+CO+OH + 3.420000E+004 8 OH 15 2.392023E+006 O1D=OH+OH + 3.420000E+004 8 OH 20 1.214781E+004 HO2+O3=OH + 3.420000E+004 8 OH 27 4.357710E+006 HO2+NO=OH+NO2 + 3.420000E+004 8 OH 30 3.279702E+001 HO2+NO3=OH+NO2 + 3.420000E+004 8 OH 41 5.401956E+001 H2O2=OH + 3.420000E+004 8 OH 45 1.975593E+006 HONO=OH+NO + 3.420000E+004 8 OH 46 1.609573E+004 HNO3=OH+NO2 + 3.420000E+004 8 OH 64 1.938389E+002 CH2OOA=HO2+CO+OH + 3.420000E+004 8 OH 73 2.840456E-006 ETHO2HNO3+OH=NO3CH2CHO+OH + 3.420000E+004 8 OH 74 2.054625E-006 ETHO2HNO3=ETHENO3O+OH + 3.420000E+004 8 OH 88 7.754565E+000 HYETHO2H+OH=HOCH2CHO+OH + 3.420000E+004 8 OH 89 6.584729E-001 HYETHO2H=HOCH2CH2O+OH + 3.420000E+004 8 OH 97 9.462237E-007 NO3CH2CO3+HO2=HCHO+NO2+OH + 3.420000E+004 8 OH 107 2.961294E-001 HOCH2CO3+HO2=HO2+HCHO+OH + 3.420000E+004 8 OH 122 2.708106E-008 NO3CH2CO3H=HCHO+NO2+OH + 3.420000E+004 8 OH 127 7.858630E-003 HOCH2CO3H=HCHO+HO2+OH + 3.420000E+004 8 OH 132 1.516124E+002 HCOCO=CO+OH + 3.420000E+004 8 OH 136 1.128587E-003 HCOCO3+HO2=HO2+CO+OH + 3.420000E+004 8 OH 144 2.048108E-005 HCOCO3H=HO2+CO+OH + 3.420000E+004 8 OH 145 6.712154E-005 HCOCO3H=HO2+CO+OH + 3.420000E+004 9 HO2 16 1.632835E+005 OH+O3=HO2 + 3.420000E+004 9 HO2 17 5.421460E+000 OH+H2=HO2 + 3.420000E+004 9 HO2 18 4.079694E+006 OH+CO=HO2 + 3.420000E+004 9 HO2 19 5.733091E+001 OH+H2O2=HO2 + 3.420000E+004 9 HO2 26 6.255614E+001 OH+NO3=HO2+NO2 + 3.420000E+004 9 HO2 35 0.000000E+000 HSO3=HO2+SO3 + 3.420000E+004 9 HO2 48 4.897058E+005 HO2NO2=HO2+NO2 + 3.420000E+004 9 HO2 58 1.887263E+004 HCHO=CO+HO2 + 3.420000E+004 9 HO2 60 3.510699E-001 NO3+HCHO=HNO3+CO+HO2 + 3.420000E+004 9 HO2 61 2.557788E+004 OH+HCHO=HO2+CO + 3.420000E+004 9 HO2 64 1.938389E+002 CH2OOA=HO2+CO+OH + 3.420000E+004 9 HO2 76 2.158596E-001 ETHENO3O=NO3CH2CHO+HO2 + 3.420000E+004 9 HO2 90 3.999624E+004 HOCH2CH2O=HO2+HCHO + 3.420000E+004 9 HO2 91 1.557294E+004 HOCH2CH2O=HO2+HOCH2CHO + 3.420000E+004 9 HO2 92 3.651645E-003 ETHGLY+OH=HOCH2CHO+HO2 + 3.420000E+004 9 HO2 94 1.386867E+003 HOCH2CHO+OH=GLYOX+HO2 + 3.420000E+004 9 HO2 96 2.663013E+003 HOCH2CHO=HO2+HCHO+CO + 3.420000E+004 9 HO2 105 1.261851E-001 HCOCH2O=HCHO+CO+HO2 + 3.420000E+004 9 HO2 106 7.777804E+000 HCOOH+OH=HO2 + 3.420000E+004 9 HO2 107 2.961294E-001 HOCH2CO3+HO2=HO2+HCHO+OH + 3.420000E+004 9 HO2 110 4.533472E+003 HOCH2CO3+NO=NO2+HO2+HCHO + 3.420000E+004 9 HO2 112 1.466154E-002 HOCH2CO3+NO3=NO2+HO2+HCHO + 3.420000E+004 9 HO2 113 3.879180E-003 HOCH2CO3=HCHO+HO2 + 3.420000E+004 9 HO2 116 1.520079E+002 GLYOX=CO+HO2 + 3.420000E+004 9 HO2 125 7.349286E-003 HOCH2CO2H+OH=HCHO+HO2 + 3.420000E+004 9 HO2 127 7.858630E-003 HOCH2CO3H=HCHO+HO2+OH + 3.420000E+004 9 HO2 130 3.089903E+001 HCOCO=CO+HO2 + 3.420000E+004 9 HO2 131 5.583892E+001 HCOCO=CO+HO2 + 3.420000E+004 9 HO2 136 1.128587E-003 HCOCO3+HO2=HO2+CO+OH + 3.420000E+004 9 HO2 137 1.727764E+001 HCOCO3+NO=HO2+CO+NO2 + 3.420000E+004 9 HO2 138 1.008311E+001 HCOCO3+NO2=HO2+CO+NO3 + 3.420000E+004 9 HO2 139 5.587699E-005 HCOCO3+NO3=HO2+CO+NO2 + 3.420000E+004 9 HO2 140 1.478405E-005 HCOCO3=CO+HO2 + 3.420000E+004 9 HO2 142 1.564523E-004 HCOCO2H=HO2+CO + 3.420000E+004 9 HO2 143 6.539129E-005 OH+HCOCO2H=CO+HO2 + 3.420000E+004 9 HO2 144 2.048108E-005 HCOCO3H=HO2+CO+OH + 3.420000E+004 9 HO2 145 6.712154E-005 HCOCO3H=HO2+CO+OH + 3.780000E+004 8 OH 15 1.253232E+006 O1D=OH+OH + 3.780000E+004 8 OH 20 7.849724E+003 HO2+O3=OH + 3.780000E+004 8 OH 27 2.407465E+006 HO2+NO=OH+NO2 + 3.780000E+004 8 OH 30 2.468012E+001 HO2+NO3=OH+NO2 + 3.780000E+004 8 OH 41 4.823134E+001 H2O2=OH + 3.780000E+004 8 OH 45 1.005325E+006 HONO=OH+NO + 3.780000E+004 8 OH 46 1.206196E+004 HNO3=OH+NO2 + 3.780000E+004 8 OH 64 1.777591E+002 CH2OOA=HO2+CO+OH + 3.780000E+004 8 OH 73 2.033076E-006 ETHO2HNO3+OH=NO3CH2CHO+OH + 3.780000E+004 8 OH 74 1.993268E-006 ETHO2HNO3=ETHENO3O+OH + 3.780000E+004 8 OH 88 4.513116E+000 HYETHO2H+OH=HOCH2CHO+OH + 3.780000E+004 8 OH 89 5.194271E-001 HYETHO2H=HOCH2CH2O+OH + 3.780000E+004 8 OH 97 5.394064E-007 NO3CH2CO3+HO2=HCHO+NO2+OH + 3.780000E+004 8 OH 107 1.520589E-001 HOCH2CO3+HO2=HO2+HCHO+OH + 3.780000E+004 8 OH 122 2.756237E-008 NO3CH2CO3H=HCHO+NO2+OH + 3.780000E+004 8 OH 127 7.898781E-003 HOCH2CO3H=HCHO+HO2+OH + 3.780000E+004 8 OH 132 1.013748E+002 HCOCO=CO+OH + 3.780000E+004 8 OH 136 5.110867E-004 HCOCO3+HO2=HO2+CO+OH + 3.780000E+004 8 OH 144 2.068036E-005 HCOCO3H=HO2+CO+OH + 3.780000E+004 8 OH 145 6.410005E-005 HCOCO3H=HO2+CO+OH + 3.780000E+004 9 HO2 16 9.025986E+004 OH+O3=HO2 + 3.780000E+004 9 HO2 17 4.234536E+000 OH+H2=HO2 + 3.780000E+004 9 HO2 18 2.246482E+006 OH+CO=HO2 + 3.780000E+004 9 HO2 19 3.817854E+001 OH+H2O2=HO2 + 3.780000E+004 9 HO2 26 4.026972E+001 OH+NO3=HO2+NO2 + 3.780000E+004 9 HO2 35 0.000000E+000 HSO3=HO2+SO3 + 3.780000E+004 9 HO2 48 3.208367E+005 HO2NO2=HO2+NO2 + 3.780000E+004 9 HO2 58 1.356659E+004 HCHO=CO+HO2 + 3.780000E+004 9 HO2 60 4.136990E-001 NO3+HCHO=HNO3+CO+HO2 + 3.780000E+004 9 HO2 61 1.426425E+004 OH+HCHO=HO2+CO + 3.780000E+004 9 HO2 64 1.777591E+002 CH2OOA=HO2+CO+OH + 3.780000E+004 9 HO2 76 2.301948E-001 ETHENO3O=NO3CH2CHO+HO2 + 3.780000E+004 9 HO2 90 1.932145E+004 HOCH2CH2O=HO2+HCHO + 3.780000E+004 9 HO2 91 7.522999E+003 HOCH2CH2O=HO2+HOCH2CHO + 3.780000E+004 9 HO2 92 2.090937E-003 ETHGLY+OH=HOCH2CHO+HO2 + 3.780000E+004 9 HO2 94 8.191502E+002 HOCH2CHO+OH=GLYOX+HO2 + 3.780000E+004 9 HO2 96 2.016327E+003 HOCH2CHO=HO2+HCHO+CO + 3.780000E+004 9 HO2 105 1.031766E-001 HCOCH2O=HCHO+CO+HO2 + 3.780000E+004 9 HO2 106 5.393340E+000 HCOOH+OH=HO2 + 3.780000E+004 9 HO2 107 1.520589E-001 HOCH2CO3+HO2=HO2+HCHO+OH + 3.780000E+004 9 HO2 110 3.089246E+003 HOCH2CO3+NO=NO2+HO2+HCHO + 3.780000E+004 9 HO2 112 1.360856E-002 HOCH2CO3+NO3=NO2+HO2+HCHO + 3.780000E+004 9 HO2 113 1.844276E-003 HOCH2CO3=HCHO+HO2 + 3.780000E+004 9 HO2 116 1.315865E+002 GLYOX=CO+HO2 + 3.780000E+004 9 HO2 125 5.562135E-003 HOCH2CO2H+OH=HCHO+HO2 + 3.780000E+004 9 HO2 127 7.898781E-003 HOCH2CO3H=HCHO+HO2+OH + 3.780000E+004 9 HO2 130 2.066046E+001 HCOCO=CO+HO2 + 3.780000E+004 9 HO2 131 3.733638E+001 HCOCO=CO+HO2 + 3.780000E+004 9 HO2 136 5.110867E-004 HCOCO3+HO2=HO2+CO+OH + 3.780000E+004 9 HO2 137 1.038330E+001 HCOCO3+NO=HO2+CO+NO2 + 3.780000E+004 9 HO2 138 7.160909E+000 HCOCO3+NO2=HO2+CO+NO3 + 3.780000E+004 9 HO2 139 4.573990E-005 HCOCO3+NO3=HO2+CO+NO2 + 3.780000E+004 9 HO2 140 6.198816E-006 HCOCO3=CO+HO2 + 3.780000E+004 9 HO2 142 1.625990E-004 HCOCO2H=HO2+CO + 3.780000E+004 9 HO2 143 4.257501E-005 OH+HCOCO2H=CO+HO2 + 3.780000E+004 9 HO2 144 2.068036E-005 HCOCO3H=HO2+CO+OH + 3.780000E+004 9 HO2 145 6.410005E-005 HCOCO3H=HO2+CO+OH + 4.140000E+004 8 OH 15 3.512234E+005 O1D=OH+OH + 4.140000E+004 8 OH 20 3.015445E+003 HO2+O3=OH + 4.140000E+004 8 OH 27 7.243323E+005 HO2+NO=OH+NO2 + 4.140000E+004 8 OH 30 1.327225E+001 HO2+NO3=OH+NO2 + 4.140000E+004 8 OH 41 2.849569E+001 H2O2=OH + 4.140000E+004 8 OH 45 2.940651E+005 HONO=OH+NO + 4.140000E+004 8 OH 46 5.360096E+003 HNO3=OH+NO2 + 4.140000E+004 8 OH 64 1.689435E+002 CH2OOA=HO2+CO+OH + 4.140000E+004 8 OH 73 7.127570E-007 ETHO2HNO3+OH=NO3CH2CHO+OH + 4.140000E+004 8 OH 74 1.305305E-006 ETHO2HNO3=ETHENO3O+OH + 4.140000E+004 8 OH 88 1.314674E+000 HYETHO2H+OH=HOCH2CHO+OH + 4.140000E+004 8 OH 89 2.826341E-001 HYETHO2H=HOCH2CH2O+OH + 4.140000E+004 8 OH 97 1.416306E-007 NO3CH2CO3+HO2=HCHO+NO2+OH + 4.140000E+004 8 OH 107 3.517449E-002 HOCH2CO3+HO2=HO2+HCHO+OH + 4.140000E+004 8 OH 122 1.692648E-008 NO3CH2CO3H=HCHO+NO2+OH + 4.140000E+004 8 OH 127 4.757096E-003 HOCH2CO3H=HCHO+HO2+OH + 4.140000E+004 8 OH 132 3.010613E+001 HCOCO=CO+OH + 4.140000E+004 8 OH 136 6.274122E-005 HCOCO3+HO2=HO2+CO+OH + 4.140000E+004 8 OH 144 1.172062E-005 HCOCO3H=HO2+CO+OH + 4.140000E+004 8 OH 145 3.241247E-005 HCOCO3H=HO2+CO+OH + 4.140000E+004 9 HO2 16 2.664425E+004 OH+O3=HO2 + 4.140000E+004 9 HO2 17 1.517231E+000 OH+H2=HO2 + 4.140000E+004 9 HO2 18 6.690740E+005 OH+CO=HO2 + 4.140000E+004 9 HO2 19 1.230456E+001 OH+H2O2=HO2 + 4.140000E+004 9 HO2 26 1.664132E+001 OH+NO3=HO2+NO2 + 4.140000E+004 9 HO2 35 0.000000E+000 HSO3=HO2+SO3 + 4.140000E+004 9 HO2 48 1.384423E+005 HO2NO2=HO2+NO2 + 4.140000E+004 9 HO2 58 6.514964E+003 HCHO=CO+HO2 + 4.140000E+004 9 HO2 60 5.514377E-001 NO3+HCHO=HNO3+CO+HO2 + 4.140000E+004 9 HO2 61 4.089703E+003 OH+HCHO=HO2+CO + 4.140000E+004 9 HO2 64 1.689435E+002 CH2OOA=HO2+CO+OH + 4.140000E+004 9 HO2 76 3.058898E-001 ETHENO3O=NO3CH2CHO+HO2 + 4.140000E+004 9 HO2 90 5.326825E+003 HOCH2CH2O=HO2+HCHO + 4.140000E+004 9 HO2 91 2.074053E+003 HOCH2CH2O=HO2+HOCH2CHO + 4.140000E+004 9 HO2 92 6.116853E-004 ETHGLY+OH=HOCH2CHO+HO2 + 4.140000E+004 9 HO2 94 2.472418E+002 HOCH2CHO+OH=GLYOX+HO2 + 4.140000E+004 9 HO2 96 1.014236E+003 HOCH2CHO=HO2+HCHO+CO + 4.140000E+004 9 HO2 105 6.208454E-002 HCOCH2O=HCHO+CO+HO2 + 4.140000E+004 9 HO2 106 1.917208E+000 HCOOH+OH=HO2 + 4.140000E+004 9 HO2 107 3.517449E-002 HOCH2CO3+HO2=HO2+HCHO+OH + 4.140000E+004 9 HO2 110 1.428335E+003 HOCH2CO3+NO=NO2+HO2+HCHO + 4.140000E+004 9 HO2 112 1.124629E-002 HOCH2CO3+NO3=NO2+HO2+HCHO + 4.140000E+004 9 HO2 113 4.184190E-004 HOCH2CO3=HCHO+HO2 + 4.140000E+004 9 HO2 116 6.969201E+001 GLYOX=CO+HO2 + 4.140000E+004 9 HO2 125 1.819136E-003 HOCH2CO2H+OH=HCHO+HO2 + 4.140000E+004 9 HO2 127 4.757096E-003 HOCH2CO3H=HCHO+HO2+OH + 4.140000E+004 9 HO2 130 6.135713E+000 HCOCO=CO+HO2 + 4.140000E+004 9 HO2 131 1.108810E+001 HCOCO=CO+HO2 + 4.140000E+004 9 HO2 136 6.274122E-005 HCOCO3+HO2=HO2+CO+OH + 4.140000E+004 9 HO2 137 2.547741E+000 HCOCO3+NO=HO2+CO+NO2 + 4.140000E+004 9 HO2 138 2.504400E+000 HCOCO3+NO2=HO2+CO+NO3 + 4.140000E+004 9 HO2 139 2.006016E-005 HCOCO3+NO3=HO2+CO+NO2 + 4.140000E+004 9 HO2 140 7.463396E-007 HCOCO3=CO+HO2 + 4.140000E+004 9 HO2 142 1.023091E-004 HCOCO2H=HO2+CO + 4.140000E+004 9 HO2 143 1.058223E-005 OH+HCOCO2H=CO+HO2 + 4.140000E+004 9 HO2 144 1.172062E-005 HCOCO3H=HO2+CO+OH + 4.140000E+004 9 HO2 145 3.241247E-005 HCOCO3H=HO2+CO+OH + 4.500000E+004 8 OH 15 5.845277E+003 O1D=OH+OH + 4.500000E+004 8 OH 20 4.137510E+002 HO2+O3=OH + 4.500000E+004 8 OH 27 3.288187E+004 HO2+NO=OH+NO2 + 4.500000E+004 8 OH 30 6.852786E+000 HO2+NO3=OH+NO2 + 4.500000E+004 8 OH 41 3.748952E+000 H2O2=OH + 4.500000E+004 8 OH 45 2.016773E+004 HONO=OH+NO + 4.500000E+004 8 OH 46 3.461632E+002 HNO3=OH+NO2 + 4.500000E+004 8 OH 64 1.612858E+002 CH2OOA=HO2+CO+OH + 4.500000E+004 8 OH 73 3.503117E-008 ETHO2HNO3+OH=NO3CH2CHO+OH + 4.500000E+004 8 OH 74 1.925499E-007 ETHO2HNO3=ETHENO3O+OH + 4.500000E+004 8 OH 88 5.642734E-002 HYETHO2H+OH=HOCH2CHO+OH + 4.500000E+004 8 OH 89 3.640944E-002 HYETHO2H=HOCH2CH2O+OH + 4.500000E+004 8 OH 97 1.379016E-008 NO3CH2CO3+HO2=HCHO+NO2+OH + 4.500000E+004 8 OH 107 3.580825E-003 HOCH2CO3+HO2=HO2+HCHO+OH + 4.500000E+004 8 OH 122 2.241614E-009 NO3CH2CO3H=HCHO+NO2+OH + 4.500000E+004 8 OH 127 6.269991E-004 HOCH2CO3H=HCHO+HO2+OH + 4.500000E+004 8 OH 132 1.176945E+000 HCOCO=CO+OH + 4.500000E+004 8 OH 136 4.588513E-007 HCOCO3+HO2=HO2+CO+OH + 4.500000E+004 8 OH 144 1.502193E-006 HCOCO3H=HO2+CO+OH + 4.500000E+004 8 OH 145 2.760325E-006 HCOCO3H=HO2+CO+OH + 4.500000E+004 9 HO2 16 1.117582E+003 OH+O3=HO2 + 4.500000E+004 9 HO2 17 7.038076E-002 OH+H2=HO2 + 4.500000E+004 9 HO2 18 2.909103E+004 OH+CO=HO2 + 4.500000E+004 9 HO2 19 5.625889E-001 OH+H2O2=HO2 + 4.500000E+004 9 HO2 26 2.626629E+000 OH+NO3=HO2+NO2 + 4.500000E+004 9 HO2 35 0.000000E+000 HSO3=HO2+SO3 + 4.500000E+004 9 HO2 48 2.599987E+004 HO2NO2=HO2+NO2 + 4.500000E+004 9 HO2 58 5.363079E+002 HCHO=CO+HO2 + 4.500000E+004 9 HO2 60 1.952745E+000 NO3+HCHO=HNO3+CO+HO2 + 4.500000E+004 9 HO2 61 1.735258E+002 OH+HCHO=HO2+CO + 4.500000E+004 9 HO2 64 1.612858E+002 CH2OOA=HO2+CO+OH + 4.500000E+004 9 HO2 76 1.082220E+000 ETHENO3O=NO3CH2CHO+HO2 + 4.500000E+004 9 HO2 90 2.483535E+002 HOCH2CH2O=HO2+HCHO + 4.500000E+004 9 HO2 91 9.669894E+001 HOCH2CH2O=HO2+HOCH2CHO + 4.500000E+004 9 HO2 92 2.637669E-005 ETHGLY+OH=HOCH2CHO+HO2 + 4.500000E+004 9 HO2 94 1.072816E+001 HOCH2CHO+OH=GLYOX+HO2 + 4.500000E+004 9 HO2 96 8.776740E+001 HOCH2CHO=HO2+HCHO+CO + 4.500000E+004 9 HO2 105 7.715840E-003 HCOCH2O=HCHO+CO+HO2 + 4.500000E+004 9 HO2 106 9.636251E-002 HCOOH+OH=HO2 + 4.500000E+004 9 HO2 107 3.580825E-003 HOCH2CO3+HO2=HO2+HCHO+OH + 4.500000E+004 9 HO2 110 3.261718E+002 HOCH2CO3+NO=NO2+HO2+HCHO + 4.500000E+004 9 HO2 112 2.920987E-002 HOCH2CO3+NO3=NO2+HO2+HCHO + 4.500000E+004 9 HO2 113 5.386647E-005 HOCH2CO3=HCHO+HO2 + 4.500000E+004 9 HO2 116 7.416116E+000 GLYOX=CO+HO2 + 4.500000E+004 9 HO2 125 8.026569E-005 HOCH2CO2H+OH=HCHO+HO2 + 4.500000E+004 9 HO2 127 6.269991E-004 HOCH2CO3H=HCHO+HO2+OH + 4.500000E+004 9 HO2 130 2.398647E-001 HCOCO=CO+HO2 + 4.500000E+004 9 HO2 131 4.334695E-001 HCOCO=CO+HO2 + 4.500000E+004 9 HO2 136 4.588513E-007 HCOCO3+HO2=HO2+CO+OH + 4.500000E+004 9 HO2 137 4.179606E-002 HCOCO3+NO=HO2+CO+NO2 + 4.500000E+004 9 HO2 138 1.682870E-001 HCOCO3+NO2=HO2+CO+NO3 + 4.500000E+004 9 HO2 139 3.742989E-006 HCOCO3+NO3=HO2+CO+NO2 + 4.500000E+004 9 HO2 140 6.902516E-009 HCOCO3=CO+HO2 + 4.500000E+004 9 HO2 142 2.641835E-005 HCOCO2H=HO2+CO + 4.500000E+004 9 HO2 143 3.828657E-007 OH+HCOCO2H=CO+HO2 + 4.500000E+004 9 HO2 144 1.502193E-006 HCOCO3H=HO2+CO+OH + 4.500000E+004 9 HO2 145 2.760325E-006 HCOCO3H=HO2+CO+OH + 4.860000E+004 8 OH 15 5.290031E-090 O1D=OH+OH + 4.860000E+004 8 OH 20 3.073262E+002 HO2+O3=OH + 4.860000E+004 8 OH 27 2.745674E+000 HO2+NO=OH+NO2 + 4.860000E+004 8 OH 30 4.341953E+002 HO2+NO3=OH+NO2 + 4.860000E+004 8 OH 41 0.000000E+000 H2O2=OH + 4.860000E+004 8 OH 45 0.000000E+000 HONO=OH+NO + 4.860000E+004 8 OH 46 0.000000E+000 HNO3=OH+NO2 + 4.860000E+004 8 OH 64 1.568221E+002 CH2OOA=HO2+CO+OH + 4.860000E+004 8 OH 73 1.489688E-007 ETHO2HNO3+OH=NO3CH2CHO+OH + 4.860000E+004 8 OH 74 0.000000E+000 ETHO2HNO3=ETHENO3O+OH + 4.860000E+004 8 OH 88 8.814024E-004 HYETHO2H+OH=HOCH2CHO+OH + 4.860000E+004 8 OH 89 0.000000E+000 HYETHO2H=HOCH2CH2O+OH + 4.860000E+004 8 OH 97 1.492836E-007 NO3CH2CO3+HO2=HCHO+NO2+OH + 4.860000E+004 8 OH 107 3.624850E-003 HOCH2CO3+HO2=HO2+HCHO+OH + 4.860000E+004 8 OH 122 0.000000E+000 NO3CH2CO3H=HCHO+NO2+OH + 4.860000E+004 8 OH 127 0.000000E+000 HOCH2CO3H=HCHO+HO2+OH + 4.860000E+004 8 OH 132 3.986516E+000 HCOCO=CO+OH + 4.860000E+004 8 OH 136 1.434324E-006 HCOCO3+HO2=HO2+CO+OH + 4.860000E+004 8 OH 144 0.000000E+000 HCOCO3H=HO2+CO+OH + 4.860000E+004 8 OH 145 0.000000E+000 HCOCO3H=HO2+CO+OH + 4.860000E+004 9 HO2 16 1.702632E+001 OH+O3=HO2 + 4.860000E+004 9 HO2 17 1.101462E-003 OH+H2=HO2 + 4.860000E+004 9 HO2 18 4.544481E+002 OH+CO=HO2 + 4.860000E+004 9 HO2 19 9.225306E-003 OH+H2O2=HO2 + 4.860000E+004 9 HO2 26 3.413481E+000 OH+NO3=HO2+NO2 + 4.860000E+004 9 HO2 35 0.000000E+000 HSO3=HO2+SO3 + 4.860000E+004 9 HO2 48 1.983155E+004 HO2NO2=HO2+NO2 + 4.860000E+004 9 HO2 58 0.000000E+000 HCHO=CO+HO2 + 4.860000E+004 9 HO2 60 1.633764E+002 NO3+HCHO=HNO3+CO+HO2 + 4.860000E+004 9 HO2 61 2.726222E+000 OH+HCHO=HO2+CO + 4.860000E+004 9 HO2 64 1.568221E+002 CH2OOA=HO2+CO+OH + 4.860000E+004 9 HO2 76 6.642920E+001 ETHENO3O=NO3CH2CHO+HO2 + 4.860000E+004 9 HO2 90 3.328281E+000 HOCH2CH2O=HO2+HCHO + 4.860000E+004 9 HO2 91 1.295899E+000 HOCH2CH2O=HO2+HOCH2CHO + 4.860000E+004 9 HO2 92 4.129952E-007 ETHGLY+OH=HOCH2CHO+HO2 + 4.860000E+004 9 HO2 94 1.673441E-001 HOCH2CHO+OH=GLYOX+HO2 + 4.860000E+004 9 HO2 96 0.000000E+000 HOCH2CHO=HO2+HCHO+CO + 4.860000E+004 9 HO2 105 7.489078E-081 HCOCH2O=HCHO+CO+HO2 + 4.860000E+004 9 HO2 106 1.701159E-003 HCOOH+OH=HO2 + 4.860000E+004 9 HO2 107 3.624850E-003 HOCH2CO3+HO2=HO2+HCHO+OH + 4.860000E+004 9 HO2 110 4.752861E-002 HOCH2CO3+NO=NO2+HO2+HCHO + 4.860000E+004 9 HO2 112 3.229713E+000 HOCH2CO3+NO3=NO2+HO2+HCHO + 4.860000E+004 9 HO2 113 1.268122E-003 HOCH2CO3=HCHO+HO2 + 4.860000E+004 9 HO2 116 0.000000E+000 GLYOX=CO+HO2 + 4.860000E+004 9 HO2 125 1.258404E-006 HOCH2CO2H+OH=HCHO+HO2 + 4.860000E+004 9 HO2 127 0.000000E+000 HOCH2CO3H=HCHO+HO2+OH + 4.860000E+004 9 HO2 130 8.124631E-001 HCOCO=CO+HO2 + 4.860000E+004 9 HO2 131 1.468236E+000 HCOCO=CO+HO2 + 4.860000E+004 9 HO2 136 1.434324E-006 HCOCO3+HO2=HO2+CO+OH + 4.860000E+004 9 HO2 137 1.880670E-005 HCOCO3+NO=HO2+CO+NO2 + 4.860000E+004 9 HO2 138 7.103025E-001 HCOCO3+NO2=HO2+CO+NO3 + 4.860000E+004 9 HO2 139 1.277972E-003 HCOCO3+NO3=HO2+CO+NO2 + 4.860000E+004 9 HO2 140 5.017859E-007 HCOCO3=CO+HO2 + 4.860000E+004 9 HO2 142 0.000000E+000 HCOCO2H=HO2+CO + 4.860000E+004 9 HO2 143 5.901848E-009 OH+HCOCO2H=CO+HO2 + 4.860000E+004 9 HO2 144 0.000000E+000 HCOCO3H=HO2+CO+OH + 4.860000E+004 9 HO2 145 0.000000E+000 HCOCO3H=HO2+CO+OH diff --git a/tests/model_tests/spec_model_stoich/output/reactionRates/25200.cmp b/tests/model_tests/spec_model_stoich/output/reactionRates/25200.cmp new file mode 100644 index 000000000..d751380d6 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/output/reactionRates/25200.cmp @@ -0,0 +1,147 @@ + reactionNumber reactionRate +1 7.464574E+008 +2 2.145640E+008 +3 5.705864E+001 +4 2.096212E+003 +5 1.073918E+004 +6 2.126017E+003 +7 5.296995E+006 +8 1.531787E+007 +9 6.643100E+008 +10 1.363865E+006 +11 4.759726E+002 +12 1.247764E+006 +13 3.115651E+001 +14 6.505459E+004 +15 2.034546E+006 +16 2.022386E+005 +17 2.494118E-001 +18 5.223211E+006 +19 9.369915E+000 +20 1.093098E+004 +21 5.060077E+003 +22 2.862198E+002 +23 2.150021E+002 +24 3.288220E+006 +25 3.715904E+006 +26 6.695863E+001 +27 5.529782E+006 +28 5.303916E+005 +29 3.275975E+002 +30 2.550411E+001 +31 4.479763E+004 +32 4.623432E+003 +33 0.000000E+000 +34 0.000000E+000 +35 0.000000E+000 +36 3.455209E+004 +37 1.314200E+003 +38 0.000000E+000 +39 2.264940E+007 +40 2.708812E+008 +41 8.968387E+000 +42 6.694347E+008 +43 1.535443E+004 +44 1.061188E+005 +45 2.981673E+006 +46 3.861992E+003 +47 6.380502E+004 +48 5.279616E+005 +49 3.027587E-001 +50 2.089332E+003 +51 1.005529E+005 +52 4.262013E-005 +53 3.027346E-001 +54 7.533156E-007 +55 2.699093E-008 +56 8.996975E-009 +57 8.996975E-009 +58 6.753518E+003 +59 1.031868E+004 +60 7.992121E-002 +61 8.743703E+003 +62 7.730508E+002 +63 1.044663E+003 +64 2.716124E+002 +65 1.922435E+001 +66 5.025526E+002 +67 1.000080E+005 +68 2.501073E-001 +69 9.281010E-003 +70 2.784303E-002 +71 9.281010E-003 +72 1.096745E-006 +73 4.872423E-007 +74 3.544767E-007 +75 4.140201E-002 +76 2.613245E-001 +77 3.201189E+000 +78 7.229956E-007 +79 7.123373E-003 +80 5.762332E-002 +81 7.761331E-001 +82 9.283467E-002 +83 1.020108E-002 +84 0.000000E+000 +85 2.895662E+002 +86 4.826104E+002 +87 4.068958E-001 +88 1.539879E+000 +89 1.315119E-001 +90 7.199136E+004 +91 2.803056E+004 +92 8.135805E-004 +93 6.975705E-002 +94 4.042865E+002 +95 1.617146E+003 +96 8.177318E+002 +97 2.158100E-007 +98 7.357158E-008 +99 2.010957E-007 +100 4.941893E-003 +101 2.467533E-003 +102 9.794181E-009 +103 3.921527E-009 +104 1.680655E-009 +105 5.762335E-002 +106 1.989838E+000 +107 4.879696E-002 +108 1.663533E-002 +109 4.546989E-002 +110 1.117415E+003 +111 5.579357E+002 +112 2.214570E-003 +113 8.866996E-004 +114 3.800141E-004 +115 1.638429E+001 +116 8.074367E+000 +117 2.470210E+000 +118 4.915586E-004 +119 1.417907E+001 +120 4.673018E-011 +121 2.666237E-009 +122 8.656650E-010 +123 1.061086E-007 +124 2.942735E-004 +125 1.546224E-004 +126 9.264889E-004 +127 1.764035E-004 +128 2.157296E+000 +129 5.982878E+001 +130 1.647309E+000 +131 2.976920E+000 +132 8.082856E+000 +133 1.443288E+000 +134 1.432021E-005 +135 3.914190E-005 +136 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2.647646E-009 +124 5.755143E-002 +125 1.827428E-006 +126 9.912574E-006 +127 0.000000E+000 +128 7.676815E-003 +129 1.668696E+003 +130 1.094687E+000 +131 1.978255E+000 +132 5.371308E+000 +133 9.591095E-001 +134 8.707137E-007 +135 2.379951E-006 +136 2.554093E-006 +137 2.901425E-005 +138 9.564607E-001 +139 2.463147E-003 +140 9.395080E-007 +141 4.026463E-007 +142 0.000000E+000 +143 8.553000E-009 +144 0.000000E+000 +145 0.000000E+000 +146 6.026783E-008 diff --git a/tests/model_tests/spec_model_stoich/output/speciesConcentrations.output.cmp b/tests/model_tests/spec_model_stoich/output/speciesConcentrations.output.cmp new file mode 100644 index 000000000..72abeb5d3 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/output/speciesConcentrations.output.cmp @@ -0,0 +1,32 @@ + t CO O3 NO NO2 C2H4 OH HO2 ETHENO3O2 HOCH2CH2O2 NO3CH2CO3 HOCH2CO3 HCOCO3 + 2.340000E+004 4.800000E+012 6.110000E+011 6.800000E+010 8.370000E+010 2.760000E+009 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000 + 2.430000E+004 4.796633E+012 6.163608E+011 7.065953E+010 7.744115E+010 2.690022E+009 4.149617E+006 7.682670E+006 4.755265E-001 1.358277E+005 1.543195E-003 2.907844E+002 1.104317E-001 + 2.520000E+004 4.792251E+012 6.176982E+011 6.885875E+010 7.565352E+010 2.601894E+009 4.826991E+006 9.183572E+006 4.740316E-001 1.568539E+005 3.464636E-003 7.788542E+002 6.561231E-001 + 2.610000E+004 4.787431E+012 6.191966E+011 6.699721E+010 7.395202E+010 2.508167E+009 5.138277E+006 1.005456E+007 4.729817E-001 1.654383E+005 5.345739E-003 1.340879E+003 1.763351E+000 + 2.700000E+004 4.782420E+012 6.207836E+011 6.509101E+010 7.234147E+010 2.414064E+009 5.277411E+006 1.063285E+007 4.729999E-001 1.683369E+005 7.091281E-003 1.918889E+003 3.394118E+000 + 2.790000E+004 4.777341E+012 6.224167E+011 6.315771E+010 7.083095E+010 2.322054E+009 5.316766E+006 1.104092E+007 4.743649E-001 1.681243E+005 8.678146E-003 2.482185E+003 5.437935E+000 + 2.880000E+004 4.772275E+012 6.240632E+011 6.121446E+010 6.943171E+010 2.233527E+009 5.282332E+006 1.131628E+007 4.772404E-001 1.657697E+005 1.009366E-002 3.008284E+003 7.743537E+000 + 2.970000E+004 4.767286E+012 6.256915E+011 5.927671E+010 6.815622E+010 2.149408E+009 5.183187E+006 1.146381E+007 4.817732E-001 1.616517E+005 1.132481E-002 3.477448E+003 1.013204E+001 + 3.060000E+004 4.762432E+012 6.272679E+011 5.735741E+010 6.701783E+010 2.070387E+009 5.022925E+006 1.147693E+007 4.881409E-001 1.559464E+005 1.235826E-002 3.872154E+003 1.241077E+001 + 3.150000E+004 4.757769E+012 6.287563E+011 5.546635E+010 6.603066E+010 1.996990E+009 4.804121E+006 1.134660E+007 4.965842E-001 1.487742E+005 1.318175E-002 4.177898E+003 1.439051E+001 + 3.240000E+004 4.753349E+012 6.301177E+011 5.360948E+010 6.520977E+010 1.929612E+009 4.530121E+006 1.106556E+007 5.074386E-001 1.402553E+005 1.378514E-002 4.384145E+003 1.590421E+001 + 3.330000E+004 4.749220E+012 6.313119E+011 5.178824E+010 6.457140E+010 1.868524E+009 4.205803E+006 1.063086E+007 5.211749E-001 1.305315E+005 1.416109E-002 4.485115E+003 1.682451E+001 + 3.420000E+004 4.745426E+012 6.322971E+011 4.999875E+010 6.413339E+010 1.813885E+009 3.837873E+006 1.004546E+007 5.384567E-001 1.197738E+005 1.430585E-002 4.480286E+003 1.707751E+001 + 3.510000E+004 4.742002E+012 6.330316E+011 4.823080E+010 6.391589E+010 1.765738E+009 3.434940E+006 9.319328E+006 5.602286E-001 1.081854E+005 1.422003E-002 4.374573E+003 1.665087E+001 + 3.600000E+004 4.738974E+012 6.334729E+011 4.646649E+010 6.394234E+010 1.724018E+009 3.007413E+006 8.469928E+006 5.878570E-001 9.600101E+004 1.390953E-002 4.178165E+003 1.559465E+001 + 3.690000E+004 4.736361E+012 6.335784E+011 4.467841E+010 6.424102E+010 1.688554E+009 2.567240E+006 7.522152E+006 6.233660E-001 8.348423E+004 1.338653E-002 3.905991E+003 1.401473E+001 + 3.780000E+004 4.734165E+012 6.333028E+011 4.282705E+010 6.484739E+010 1.659073E+009 2.127500E+006 6.507484E+006 6.698555E-001 7.092286E+004 1.267058E-002 3.576873E+003 1.205928E+001 + 3.870000E+004 4.732380E+012 6.325959E+011 4.085686E+010 6.580784E+010 1.635199E+009 1.701866E+006 5.462519E+006 7.322871E-001 5.862190E+004 1.178976E-002 3.212388E+003 9.900338E+000 + 3.960000E+004 4.730984E+012 6.313959E+011 3.869029E+010 6.718552E+010 1.616462E+009 1.303930E+006 4.426893E+006 8.190728E-001 4.689441E+004 1.078196E-002 2.835582E+003 7.713170E+000 + 4.050000E+004 4.729944E+012 6.296199E+011 3.621828E+010 6.906978E+010 1.602299E+009 9.464362E+005 3.440826E+006 9.455781E-001 3.605019E+004 9.696266E-003 2.469654E+003 5.656480E+000 + 4.140000E+004 4.729217E+012 6.271471E+011 3.328489E+010 7.159162E+010 1.592066E+009 6.404176E+005 2.542489E+006 1.142778E+000 2.638217E+004 8.594791E-003 2.136801E+003 3.856507E+000 + 4.230000E+004 4.728748E+012 6.237923E+011 2.966302E+010 7.494822E+010 1.585053E+009 3.942002E+005 1.765376E+006 1.482114E+000 1.814990E+004 7.554857E-003 1.857442E+003 2.396899E+000 + 4.320000E+004 4.728478E+012 6.192683E+011 2.502019E+010 7.943745E+010 1.580511E+009 2.121955E+005 1.135651E+006 2.163788E+000 1.155817E+004 6.671593E-003 1.650040E+003 1.314810E+000 + 4.410000E+004 4.728347E+012 6.131640E+011 1.890162E+010 8.547464E+010 1.577694E+009 9.331139E+004 6.690434E+005 3.950797E+000 6.724972E+003 6.059756E-003 1.531717E+003 6.015910E-001 + 4.500000E+004 4.728297E+012 6.051496E+011 1.094758E+010 9.336946E+010 1.575919E+009 2.906148E+004 3.660405E+005 1.193980E+001 3.623624E+003 5.848019E-003 1.517984E+003 2.058421E-001 + 4.590000E+004 4.728286E+012 5.966022E+011 2.581539E+009 1.015525E+011 1.574651E+009 3.729359E+003 2.073880E+005 1.507696E+002 1.998742E+003 6.189569E-003 1.603034E+003 5.657250E-002 + 4.680000E+004 4.728286E+012 5.930215E+011 4.414287E+006 1.024178E+011 1.573529E+009 2.258981E+002 1.960032E+005 1.025227E+004 2.468589E+003 9.214619E-003 1.729437E+003 2.450336E-001 + 4.770000E+004 4.728286E+012 5.914391E+011 9.870461E+005 9.946339E+010 1.572385E+009 3.198740E+002 2.322064E+005 4.697112E+004 4.026377E+003 2.240698E-002 1.872777E+003 5.465698E-001 + 4.860000E+004 4.728287E+012 5.899067E+011 1.153006E+006 9.658467E+010 1.571212E+009 4.205177E+002 2.692791E+005 8.094337E+004 4.943400E+003 7.728059E-002 2.011169E+003 7.854359E-001 + 4.950000E+004 4.728287E+012 5.884212E+011 1.224455E+006 9.378848E+010 1.570018E+009 5.201738E+002 3.051487E+005 1.005290E+005 5.461889E+003 2.057343E-001 2.146950E+003 9.767847E-001 + 5.040000E+004 4.728288E+012 5.869815E+011 1.251606E+006 9.107410E+010 1.568811E+009 6.126092E+002 3.369418E+005 1.091143E+005 5.838642E+003 4.192598E-001 2.281948E+003 1.132266E+000 diff --git a/tests/model_tests/spec_model_stoich/spec_model_stoich.fac b/tests/model_tests/spec_model_stoich/spec_model_stoich.fac new file mode 100644 index 000000000..045ec0833 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/spec_model_stoich.fac @@ -0,0 +1,371 @@ +****************************************************************** +* +* Citation +* +* A citation to +* the MCM website and the relevant mechanism construction +* protocols should be given in any publication using +* information obtained from this source, using the following +* or comparable wording: +* +* The chemical mechanistic +* information was taken from the Master Chemical Mechanism, +* MCM v3.3.1 (reference), via website: +* http://mcm.york.ac.uk/ +* +* The reference should be: +* +* +* For non-aromatic schemes: +* +* Jenkin et al., +* Atmos. Environ., 31, 81, 1997 +* [doi:10.1016/S1352-2310(96)00105-7] +* Saunders et +* al., Atmos. Chem. Phys., 3, 161, 2003 +* [doi:10.5194/acp-3-161-2003] +* +* For aromatic +* schemes: +* +* Jenkin et al., Atmos. Chem. Phys., +* 3, 181, 2003 [doi:10.5194/acp-3-181-2003] +* Bloss et +* al., Atmos. Chem. Phys., 5, 641, 2005 +* [doi:10.5194/acp-5-641-2005] +* +* For the +* β-caryophyllene scheme: +* +* Jenkin et al., +* Atmos. Chem. Phys., 12, 5275, 2012 +* [doi:10.5194/acp-12-5275-2012] +* +* For the isoprene +* scheme: +* +* Jenkin et al., Atmos. Chem. Phys., +* 15, 11433-11459, 2015 [doi:10.5194/acp-15-11433-2015] +* +* * +* +* +* +****************************************************************** +* C2H4 ; +*; +* Variable definitions. All species are listed here.; +*; +VARIABLE + HCHO HCOCO ETHENO3O NO3CH2CO3 O1D NO3CH2CO3H O3 HO2NO2 NO3 N2O5 +H2O2 NO NA HCOCO3H ETHO2HNO3 PHAN NO3CH2CHO HO2 NO2 HOCH2CHO HSO3 +NO3CH2CO2H CO HOCH2CO3 HOCH2CH2O2 O HNO3 SO3 SO2 CH2OOA HCOCO3 +HOCH2CH2O C2H4 HOCH2CO2H ETHOHNO3 NO3CH2PAN HOCH2CO3H OH H2 HONO +ETHGLY CH2OO HCOOH HYETHO2H HCOCO2H GLYOX ETHENO3O2 HCOCH2O SA ; +****************************************************** ; +*; +* Generic Rate Coefficients ; +*; +KRO2NO = 2.7D-12*EXP(360/TEMP) ; +KRO2HO2 = 2.91D-13*EXP(1300/TEMP) ; +KAPHO2 = 5.2D-13*EXP(980/TEMP) ; +KAPNO = 7.5D-12*EXP(290/TEMP) ; +KRO2NO3 = 2.3D-12 ; +KNO3AL = 1.44D-12*EXP(-1862/TEMP) ; +KDEC = 1.00D+06 ; +KROPRIM = 2.50D-14*EXP(-300/TEMP) ; +KROSEC = 2.50D-14*EXP(-300/TEMP) ; +KCH3O2 = 1.03D-13*EXP(365/TEMP) ; +K298CH3O2 = 3.5D-13 ; +K14ISOM1 = 3.00D7*EXP(-5300/TEMP) ; +*; +* Complex reactions ; +*; +KD0 = 1.10D-05*M*EXP(-10100/TEMP) ; +KDI = 1.90D17*EXP(-14100/TEMP) ; +KRD = KD0/KDI ; +FCD = 0.30 ; +NCD = 0.75-1.27*(LOG10(FCD)) ; +FD = 10@(LOG10(FCD)/(1+(LOG10(KRD)/NCD)**2)) ; +KBPAN = (KD0*KDI)*FD/(KD0+KDI) ; +KC0 = 3.28D-28*M*(TEMP/300)@-6.87 ; +KCI = 1.125D-11*(TEMP/300)@-1.105 ; +KRC = KC0/KCI ; +FCC = 0.30 ; +NC = 0.75-1.27*(LOG10(FCC)) ; +FC = 10@(LOG10(FCC)/(1+(LOG10(KRC)/NC)**2)) ; +KFPAN = (KC0*KCI)*FC/(KC0+KCI) ; +K10 = 1.0D-31*M*(TEMP/300)@-1.6 ; +K1I = 5.0D-11*(TEMP/300)@-0.3 ; +KR1 = K10/K1I ; +FC1 = 0.85 ; +NC1 = 0.75-1.27*(LOG10(FC1)) ; +F1 = 10@(LOG10(FC1)/(1+(LOG10(KR1)/NC1)**2)) ; +KMT01 = (K10*K1I)*F1/(K10+K1I) ; +K20 = 1.3D-31*M*(TEMP/300)@-1.5 ; +K2I = 2.3D-11*(TEMP/300)@0.24 ; +KR2 = K20/K2I ; +FC2 = 0.6 ; +NC2 = 0.75-1.27*(LOG10(FC2)) ; +F2 = 10@(LOG10(FC2)/(1+(LOG10(KR2)/NC2)**2)) ; +KMT02 = (K20*K2I)*F2/(K20+K2I) ; +K30 = 3.6D-30*M*(TEMP/300)@-4.1 ; +K3I = 1.9D-12*(TEMP/300)@0.2 ; +KR3 = K30/K3I ; +FC3 = 0.35 ; +NC3 = 0.75-1.27*(LOG10(FC3)) ; +F3 = 10@(LOG10(FC3)/(1+(LOG10(KR3)/NC3)**2)) ; +KMT03 = (K30*K3I)*F3/(K30+K3I) ; +K40 = 1.3D-3*M*(TEMP/300)@-3.5*EXP(-11000/TEMP) ; +K4I = 9.7D+14*(TEMP/300)@0.1*EXP(-11080/TEMP) ; +KR4 = K40/K4I ; +FC4 = 0.35 ; +NC4 = 0.75-1.27*(LOG10(FC4)) ; +F4 = 10@(LOG10(FC4)/(1+(LOG10(KR4)/NC4)**2)) ; +KMT04 = (K40*K4I)*F4/(K40+K4I) ; +KMT05 = 1.44D-13*(1+(M/4.2D+19)) ; +KMT06 = 1 + (1.40D-21*EXP(2200/TEMP)*H2O) ; +K70 = 7.4D-31*M*(TEMP/300)@-2.4 ; +K7I = 3.3D-11*(TEMP/300)@-0.3 ; +KR7 = K70/K7I ; +FC7 = 0.81 ; +NC7 = 0.75-1.27*(LOG10(FC7)) ; +F7 = 10@(LOG10(FC7)/(1+(LOG10(KR7)/NC7)**2)) ; +KMT07 = (K70*K7I)*F7/(K70+K7I) ; +K80 = 3.2D-30*M*(TEMP/300)@-4.5 ; +K8I = 3.0D-11 ; +KR8 = K80/K8I ; +FC8 = 0.41 ; +NC8 = 0.75-1.27*(LOG10(FC8)) ; +F8 = 10@(LOG10(FC8)/(1+(LOG10(KR8)/NC8)**2)) ; +KMT08 = (K80*K8I)*F8/(K80+K8I) ; +K90 = 1.4D-31*M*(TEMP/300)@-3.1 ; +K9I = 4.0D-12 ; +KR9 = K90/K9I ; +FC9 = 0.4 ; +NC9 = 0.75-1.27*(LOG10(FC9)) ; +F9 = 10@(LOG10(FC9)/(1+(LOG10(KR9)/NC9)**2)) ; +KMT09 = (K90*K9I)*F9/(K90+K9I) ; +K100 = 4.10D-05*M*EXP(-10650/TEMP) ; +K10I = 6.0D+15*EXP(-11170/TEMP) ; +KR10 = K100/K10I ; +FC10 = 0.4 ; +NC10 = 0.75-1.27*(LOG10(FC10)) ; +F10 = 10@(LOG10(FC10)/(1+(LOG10(KR10)/NC10)**2)) ; +KMT10 = (K100*K10I)*F10/(K100+K10I) ; +K1 = 2.40D-14*EXP(460/TEMP) ; +K3 = 6.50D-34*EXP(1335/TEMP) ; +K4 = 2.70D-17*EXP(2199/TEMP) ; +K2 = (K3*M)/(1+(K3*M/K4)) ; +KMT11 = K1 + K2 ; +K120 = 2.5D-31*M*(TEMP/300)@-2.6 ; +K12I = 2.0D-12 ; +KR12 = K120/K12I ; +FC12 = 0.53 ; +NC12 = 0.75-1.27*(LOG10(FC12)) ; +F12 = 10@(LOG10(FC12)/(1.0+(LOG10(KR12)/NC12)**2)) ; +KMT12 = (K120*K12I*F12)/(K120+K12I) ; +K130 = 2.5D-30*M*(TEMP/300)@-5.5 ; +K13I = 1.8D-11 ; +KR13 = K130/K13I ; +FC13 = 0.36 ; +NC13 = 0.75-1.27*(LOG10(FC13)) ; +F13 = 10@(LOG10(FC13)/(1+(LOG10(KR13)/NC13)**2)) ; +KMT13 = (K130*K13I)*F13/(K130+K13I) ; +K140 = 9.0D-5*EXP(-9690/TEMP)*M ; +K14I = 1.1D+16*EXP(-10560/TEMP) ; +KR14 = K140/K14I ; +FC14 = 0.36 ; +NC14 = 0.75-1.27*(LOG10(FC14)) ; +F14 = 10@(LOG10(FC14)/(1+(LOG10(KR14)/NC14)**2)) ; +KMT14 = (K140*K14I)*F14/(K140+K14I) ; +K150 = 8.6D-29*M*(TEMP/300)@-3.1 ; +K15I = 9.0D-12*(TEMP/300)@-0.85 ; +KR15 = K150/K15I ; +FC15 = 0.48 ; +NC15 = 0.75-1.27*(LOG10(FC15)) ; +F15 = 10@(LOG10(FC15)/(1+(LOG10(KR15)/NC15)**2)) ; +KMT15 = (K150*K15I)*F15/(K150+K15I) ; +K160 = 8D-27*M*(TEMP/300)@-3.5 ; +K16I = 3.0D-11*(TEMP/300)@-1 ; +KR16 = K160/K16I ; +FC16 = 0.5 ; +NC16 = 0.75-1.27*(LOG10(FC16)) ; +F16 = 10@(LOG10(FC16)/(1+(LOG10(KR16)/NC16)**2)) ; +KMT16 = (K160*K16I)*F16/(K160+K16I) ; +K170 = 5.0D-30*M*(TEMP/300)@-1.5 ; +K17I = 1.0D-12 ; +KR17 = K170/K17I ; +FC17 = 0.17*EXP(-51/TEMP)+EXP(-TEMP/204) ; +NC17 = 0.75-1.27*(LOG10(FC17)) ; +F17 = 10@(LOG10(FC17)/(1.0+(LOG10(KR17)/NC17)**2)) ; +KMT17 = (K170*K17I*F17)/(K170+K17I) ; +KMT18 = 9.5D-39*O2*EXP(5270/TEMP)/(1+7.5D-29*O2*EXP(5610/TEMP)) ; +KPPN0 = 1.7D-03*EXP(-11280/TEMP)*M ; +KPPNI = 8.3D+16*EXP(-13940/TEMP) ; +KRPPN = KPPN0/KPPNI ; +FCPPN = 0.36 ; +NCPPN = 0.75-1.27*(LOG10(FCPPN)) ; +FPPN = 10@(LOG10(FCPPN)/(1+(LOG10(KRPPN)/NCPPN)**2)) ; +KBPPN = (KPPN0*KPPNI)*FPPN/(KPPN0+KPPNI) ; +KRO2 = 1.26D-12*RO2 ; +****************************************************** ; +*; +* Peroxy radicals. ; +*; +* WARNING: The following species do not have SMILES strings in the database. ; +* If any of these are peroxy radicals the RO2 sum will be wrong!!! ; +****************************************************** ; +* ; +RO2 = ETHENO3O2 + HOCH2CH2O2 + NO3CH2CO3 + HOCH2CO3 + HCOCO3 ; +*; +* Reaction definitions. ; +*; +% 5.6D-34*N2*(TEMP/300)@-2.6*O2 : O = O3 ; +% 6.0D-34*O2*(TEMP/300)@-2.6*O2 : O = O3 ; +% 8.0D-12*EXP(-2060/TEMP) : O + O3 = ; +% KMT01 : O + NO = NO2 ; +% 5.5D-12*EXP(188/TEMP) : O + NO2 = NO ; +% KMT02 : O + NO2 = NO3 ; +% 3.2D-11*EXP(67/TEMP)*O2 : O1D = O ; +% 2.0D-11*EXP(130/TEMP)*N2 : O1D = O ; +% 1.4D-12*EXP(-1310/TEMP) : NO + O3 = NO2 ; +% 1.4D-13*EXP(-2470/TEMP) : NO2 + O3 = NO3 ; +% 3.3D-39*EXP(530/TEMP)*O2 : 2NO = 2 NO2 ; +% 1.8D-11*EXP(110/TEMP) : NO + NO3 = NO2 + NO2 ; +% 4.50D-14*EXP(-1260/TEMP) : NO2 + NO3 = NO + NO2 ; +% KMT03 : NO2 + NO3 = N2O5 ; +% 2.14D-10*H2O : O1D = OH + OH ; +% 1.70D-12*EXP(-940/TEMP) : OH + O3 = HO2 ; +% 7.7D-12*EXP(-2100/TEMP) : OH + H2 = HO2 ; +% KMT05 : OH + CO = HO2 ; +% 2.9D-12*EXP(-160/TEMP) : OH + H2O2 = HO2 ; +% 2.03D-16*(TEMP/300)@4.57*EXP(693/TEMP) : HO2 + O3 = OH ; +% 4.8D-11*EXP(250/TEMP) : OH + HO2 = ; +% 2.20D-13*KMT06*EXP(600/TEMP) : 2.0HO2 = H2O2 ; +% 1.90D-33*M*KMT06*EXP(980/TEMP) : 2.0 HO2 = H2O2 ; +% KMT07 : OH + NO = HONO ; +% KMT08 : OH + NO2 = HNO3 ; +% 2.0D-11 : OH + NO3 = HO2 + NO2 ; +% 3.45D-12*EXP(270/TEMP) : HO2 + NO = OH + NO2 ; +% KMT09 : HO2 + NO2 = HO2NO2 ; +% 3.2D-13*EXP(690/TEMP)*1.0 : OH + HO2NO2 = NO2 ; +% 4.0D-12 : HO2 + NO3 = OH + NO2 ; +% 2.5D-12*EXP(260/TEMP) : OH + HONO = NO2 ; +% KMT11 : OH + HNO3 = NO3 ; +% 4.0D-32*EXP(-1000/TEMP)*M : O + SO2 = SO3 ; +% KMT12 : OH + SO2 = HSO3 ; +% 1.3D-12*EXP(-330/TEMP)*O2 : HSO3 = HO2 + SO3 ; +% 6.00D-06 : HNO3 = NA ; +% 4.00D-04 : N2O5 = 2NA ; +% 1.20D-15*H2O : SO3 = SA ; +% J<1> : O3 = O1D ; +% J<2> : O3 = O ; +% J<3> : H2O2 = 2.0 OH ; +% J<4> : NO2 = NO + O ; +% J<5> : NO3 = NO ; +% J<6> : NO3 = NO2 + O ; +% J<7> : HONO = OH + NO ; +% J<8> : HNO3 = OH + NO2 ; +% KMT04 : N2O5 = NO2 + NO3 ; +% KMT10 : HO2NO2 = HO2 + NO2 ; +% 3.3D-12*EXP(-2880/TEMP) : C2H4 + NO3 = ETHENO3O2 ; +% 9.1D-15*EXP(-2580/TEMP) : C2H4 + O3 = HCHO + CH2OOA ; +% KMT15 : C2H4 + OH = HOCH2CH2O2 ; +% KRO2HO2*0.387 : ETHENO3O2 + HO2 = ETHO2HNO3 ; +% KRO2NO : ETHENO3O2 + NO = ETHENO3O + NO2 ; +% KRO2NO3 : ETHENO3O2 + NO3 = ETHENO3O + NO2 ; +% 6.00D-13*0.6*RO2 : ETHENO3O2 = ETHENO3O ; +% 6.00D-13*0.2*RO2 : ETHENO3O2 = ETHOHNO3 ; +% 6.00D-13*0.2*RO2 : ETHENO3O2 = NO3CH2CHO ; +% J<11> : HCHO = CO + 2 HO2 ; +% J<12> : HCHO = H2 + CO ; +% 5.5D-16 : NO3 + HCHO = HNO3 + CO + HO2 ; +% 5.4D-12*EXP(135/TEMP) : OH + HCHO = HO2 + CO ; +% KDEC*0.37 : CH2OOA = CH2OO ; +% KDEC*0.50 : CH2OOA = CO ; +% KDEC*0.13 : CH2OOA = HO2 + CO + OH ; +% 1.53D-13*EXP(1300/TEMP) : HOCH2CH2O2 + HO2 = HYETHO2H ; +% KRO2NO*0.005 : HOCH2CH2O2 + NO = ETHOHNO3 ; +% KRO2NO*0.995 : HOCH2CH2O2 + NO = HOCH2CH2O + NO2 ; +% KRO2NO3 : HOCH2CH2O2 + NO3 = HOCH2CH2O + NO2 ; +% 2*(KCH3O2*7.8D-14*EXP(1000/TEMP))@0.5*RO2*0.2 : HOCH2CH2O2 = ETHGLY ; +% 2*(KCH3O2*7.8D-14*EXP(1000/TEMP))@0.5*RO2*0.6 : HOCH2CH2O2 = HOCH2CH2O ; +% 2*(KCH3O2*7.8D-14*EXP(1000/TEMP))@0.5*RO2*0.2 : HOCH2CH2O2 = HOCH2CHO ; +% 1.90D-12*EXP(190/TEMP) : ETHO2HNO3 + OH = ETHENO3O2 ; +% 1.62D-12 : ETHO2HNO3 + OH = NO3CH2CHO + OH ; +% J<41> : ETHO2HNO3 = ETHENO3O + OH ; +% 7.00D+03 : ETHENO3O = NO2 + 2HCHO ; +% KROPRIM*O2 : ETHENO3O = NO3CH2CHO + HO2 ; +% 8.40D-13 : ETHOHNO3 + OH = HOCH2CHO + NO2 ; +% KNO3AL : NO3CH2CHO + NO3 = NO3CH2CO3 + HNO3 ; +% 3.40D-12 : NO3CH2CHO + OH = NO3CH2CO3 ; +% J<56>*4.3 : NO3CH2CHO = NO2 + HCOCH2O ; +% 1.20D-15 : CH2OO + CO = HCHO ; +% 1.00D-14 : CH2OO + NO = HCHO + NO2 ; +% 1.00D-15 : CH2OO + NO2 = HCHO + NO3 ; +% 7.00D-14 : CH2OO + SO2 = HCHO + SO3 ; +% 6.00D-18*H2O : CH2OO = HCHO + H2O2 ; +% 1.00D-17*H2O : CH2OO = HCOOH ; +% 1.90D-12*EXP(190/TEMP) : HYETHO2H + OH = HOCH2CH2O2 ; +% 1.38D-11 : HYETHO2H + OH = HOCH2CHO + OH ; +% J<41> : HYETHO2H = HOCH2CH2O + OH ; +% 9.50D+13*EXP(-5988/TEMP) : HOCH2CH2O = HO2 + 2.0HCHO ; +% KROPRIM*O2 : HOCH2CH2O = HO2 + HOCH2CHO ; +% 1.45D-11 : ETHGLY + OH = HOCH2CHO + HO2 ; +% KNO3AL : HOCH2CHO + NO3 = HOCH2CO3 + HNO3 ; +% 1.00D-11*0.200 : HOCH2CHO + OH = GLYOX + HO2 ; +% 1.00D-11*0.800 : HOCH2CHO + OH = HOCH2CO3 ; +% J<15> : HOCH2CHO = 2.0 HO2 + HCHO + CO ; +% KAPHO2*0.44 : NO3CH2CO3 + HO2 = HCHO + NO2 + OH ; +% KAPHO2*0.15 : NO3CH2CO3 + HO2 = NO3CH2CO2H + O3 ; +% KAPHO2*0.41 : NO3CH2CO3 + HO2 = NO3CH2CO3H ; +% KAPNO : NO3CH2CO3 + NO = HCHO + 2NO2 ; +% KFPAN : NO3CH2CO3 + NO2 = NO3CH2PAN ; +% KRO2NO3*1.74 : NO3CH2CO3 + NO3 = HCHO + 2 NO2 ; +% 1.00D-11*0.7*RO2 : NO3CH2CO3 = HCHO + NO2 ; +% 1.00D-11*0.3*RO2 : NO3CH2CO3 = NO3CH2CO2H ; +% KDEC : HCOCH2O = HCHO + CO + HO2 ; +% 4.5D-13 : HCOOH + OH = HO2 ; +% KAPHO2*0.44 : HOCH2CO3 + HO2 = HO2 + HCHO + OH ; +% KAPHO2*0.15 : HOCH2CO3 + HO2 = HOCH2CO2H + O3 ; +% KAPHO2*0.41 : HOCH2CO3 + HO2 = HOCH2CO3H ; +% KAPNO : HOCH2CO3 + NO = NO2 + HO2 + HCHO ; +% KFPAN : HOCH2CO3 + NO2 = PHAN ; +% KRO2NO3*1.74 : HOCH2CO3 + NO3 = NO2 + HO2 + HCHO ; +% 1.00D-11*0.7*RO2 : HOCH2CO3 = HCHO + HO2 ; +% 1.00D-11*0.3*RO2 : HOCH2CO3 = HOCH2CO2H ; +% J<31> : GLYOX = 2.0CO + H2 ; +% J<33> : GLYOX = 2.0 CO + 2HO2 ; +% J<32> : GLYOX = HCHO + CO ; +% KNO3AL : NO3 + GLYOX = HCOCO + HNO3 ; +% 3.1D-12*EXP(340/TEMP) : OH + GLYOX = HCOCO ; +% 1.68D-13 : NO3CH2CO2H + OH = HCHO + NO2 ; +% 3.63D-12 : NO3CH2CO3H + OH = NO3CH2CO3 ; +% J<41> : NO3CH2CO3H = HCHO + NO2 + OH ; +% 1.12D-14 : NO3CH2PAN + OH = HCHO + CO + 2 NO2 ; +% KBPAN : NO3CH2PAN = NO3CH2CO3 + NO2 ; +% 2.73D-12 : HOCH2CO2H + OH = HCHO + HO2 ; +% 6.19D-12 : HOCH2CO3H + OH = HOCH2CO3 ; +% J<41> : HOCH2CO3H = HCHO + HO2 + OH ; +% 1.12D-12 : PHAN + OH = HCHO + CO + NO2 ; +% KBPAN : PHAN = HOCH2CO3 + NO2 ; +% 7.00D11*EXP(-3160/TEMP) : HCOCO = 2CO + HO2 ; +% 5.00D-12*O2 : HCOCO = 2.0CO + HO2 ; +% 5.00D-12*O2*3.2*(1-EXP(-550/TEMP)) : HCOCO = CO + OH ; +% 5.00D-12*O2*3.2*EXP(-550/TEMP) : HCOCO = HCOCO3 ; +% KAPHO2*0.15 : HCOCO3 + HO2 = HCOCO2H + O3 ; +% KAPHO2*0.41 : HCOCO3 + HO2 = HCOCO3H ; +% KAPHO2*0.44 : HCOCO3 + HO2 = HO2 + CO + OH ; +% KAPNO : HCOCO3 + NO = HO2 + CO + NO2 ; +% KFPAN : HCOCO3 + NO2 = HO2 + CO + NO3 ; +% KRO2NO3*1.74 : HCOCO3 + NO3 = HO2 + CO + NO2 ; +% 1.00D-11*0.7*RO2 : HCOCO3 = CO + HO2 ; +% 1.00D-11*0.3*RO2 : HCOCO3 = HCOCO2H ; +% J<34> : HCOCO2H = 2HO2 + CO ; +% 1.23D-11 : OH + HCOCO2H = CO + HO2 ; +% J<41> : HCOCO3H = HO2 + CO + OH ; +% J<15> : HCOCO3H = HO2 + CO + OH ; +% 1.58D-11 : OH + HCOCO3H = HCOCO3 ; +*; +* End of Subset. No. of Species = 50, No. of Reactions = 146 ; diff --git a/tests/model_tests/spec_model_stoich/spec_model_stoich.out.cmp b/tests/model_tests/spec_model_stoich/spec_model_stoich.out.cmp new file mode 100644 index 000000000..fa968c319 --- /dev/null +++ b/tests/model_tests/spec_model_stoich/spec_model_stoich.out.cmp @@ -0,0 +1,211 @@ +AtChem2 v1.3-dev + +------------- + Directories +------------- + Model directory is: model + Output directory is: tests/model_tests/spec_model_stoich/output + Reaction Rates directory is: tests/model_tests/spec_model_stoich/output/reactionRates + Configuration directory is: tests/model_tests/spec_model_stoich/configuration + Constraints directory is: tests/model_tests/spec_model_stoich/constraints + Environment Constraints directory is: tests/model_tests/spec_model_stoich/constraints/environment + Photolysis Constraints directory is: tests/model_tests/spec_model_stoich/constraints/photolysis + Species Constraints directory is: tests/model_tests/spec_model_stoich/constraints/species + MCM directory is: mcm + Shared library is: tests/model_tests/spec_model_stoich/configuration/mechanism.so + +----------------------- + Species and reactions +----------------------- + Number of Species = 49 + Number of Reactions = 146 + + Size of lhs = 228 + Size of rhs = 240 + + Reading reactants (lhs) from mechanism.reac... + Reading products (rhs) from mechanism.prod... + Finished reading lhs and rhs data. + + Reading species names from mechanism.species... + Finished reading species names. + + Reading initial concentrations... + 1 CO 4.800E+12 + ... + 5 C2H4 2.760E+09 + Finished reading initial concentrations. + +---------------------------------------- + Species requiring detailed rate output +---------------------------------------- + Reading which species require detailed rate output... + 1 OH + 2 HO2 + Finished reading which species require detailed rate output. + Species requiring detailed rate output (number of species found): 2 + + Reading ro2 numbers from mechanism.ro2... + Finished reading ro2 numbers. + Reading solver parameters from file... + ------------------ + Solver parameters: + ------------------ + atol: 1.000E-03 + rtol: 1.000E-04 + deltaMain: 1.000E-04 + lookBack: 100 + maxStep: 1.000E+02 + preconBandUpper: 750 + preconBandLower: 750 + solverType: SPGMR + Banded Preconditioner + ------------------ + + Finished reading solver parameters from file. + + Reading model parameters from file... + ----------------- + Model parameters: + ----------------- + number of steps: 30 + step size: 0.900E+03 + species interpolation method: piecewise linear + conditions interpolation method: piecewise linear + rates output step size, ROPA/RODA: 3600 + model start time: 23400 + jacobian output step size: 0 + latitude: -0.733E+01 + longitude: -0.724E+02 + reaction rates output step size: 1800 + day/month/year: 9/11/2008 + ----------------- + + Finished reading model parameters from file. + +--------------------- + Species of Interest +--------------------- + Reading concentration output from file... + Finished reading concentration output from file. + Output required for concentration of 12 species: + 1 CO + ... + 12 HCOCO3 + +------------ + Photolysis +------------ + Reading photolysis numbers from file... + 1 + ... + 61 + Finished reading photolysis numbers. + Number of photolysis numbers: 35 + Looking for photolysis constants file... + Checking that photolysis constants exist in file... + Photolysis constants file is empty. + No photolysis constants applied, so trying constrained photolysis rates file... + Looking for photolysis constraints file... + Checking that photolysis constraints exist in file... + Photolysis constraint file is empty, so all photolysis rates will be calculated. + Reading all photolysis rates from file... + 1 6.073E-05 1.743E+00 4.740E-01 J1 1.000E+00 + ... + 61 7.537E-04 4.990E-01 2.660E-01 J61 1.000E+00 + Finished reading all photolysis rates. + Number of all photolysis rates: 35 + + +----------------------- + Environment variables +----------------------- + Reading environment variables... + Number of environment variables: 11 + 1 TEMP 291.45 + 2 PRESS 950.2 + 3 RH 67.4 + 4 H2O CALC + 5 DEC CALC + 6 BLHEIGHT NOTUSED + 7 DILUTE NOTUSED + 8 JFAC NOTUSED + 9 ROOF OPEN + 10 ASA NOTUSED + Finished reading environment variables. + + Checking for constrained environment variables... + Finished checking for constrained environment variables. + + +------------- + Constraints +------------- + Counting the variable-concentration species to be constrained (in file speciesConstrained.config)... + Finished counting the names of variable-concentration constrained species. + Number of names of variable-concentration constrained species: 0 + Counting the fixed-concentration species to be constrained (in file speciesConstant.config)... + Finished counting the names of fixed-concentration constrained species. + Number of names of fixed-concentration constrained species: 0 + Setting size of constraint arrays, n = 0 + Skipped reading the names of variable-concentration constrained species + Reading concentration data for variable-concentration constrained species... + Reading in the names and concentration of the fixed constrained species (in file speciesConstant.config)... + Finished reading in the names and concentration of fixed-concentration species. + Finished reading constrained species. + Initialising concentrations of constrained species... + Finished initialising concentrations of constrained species. + +--------------- + Problem stats +--------------- + neq = 49 + numberOfConstrainedSpecies = 0 + t0 = 2.340E+04 + + setting maxnumsteps ier = 0 + setting maxstep ier = 0 + +----------- + Model run +----------- + time = 24300 + time = 25200 + time = 26100 + time = 27000 + time = 27900 + time = 28800 + time = 29700 + time = 30600 + time = 31500 + time = 32400 + time = 33300 + time = 34200 + time = 35100 + time = 36000 + time = 36900 + time = 37800 + time = 38700 + time = 39600 + time = 40500 + time = 41400 + time = 42300 + time = 43200 + time = 44100 + time = 45000 + time = 45900 + time = 46800 + time = 47700 + time = 48600 + time = 49500 + time = 50400 + +------------------ + Final statistics +------------------ + No. steps = 503 No. f-s = 619 No. J-s = 947 No. LU-s = 108 + No. nonlinear iterations = 618 + No. nonlinear convergence failures = 0 + No. error test failures = 30 + + Runtime = 0 + Deallocating memory. diff --git a/tests/model_tests/static/configuration/mechanism.prod.cmp b/tests/model_tests/static/configuration/mechanism.prod.cmp index c07744815..2553e820f 100644 --- a/tests/model_tests/static/configuration/mechanism.prod.cmp +++ b/tests/model_tests/static/configuration/mechanism.prod.cmp @@ -1,3 +1,3 @@ 2 2 0 numberOfSpecies numberOfReactions numberOfGenericComplex -1 2 -2 1 +1 2 1.0 +2 1 1.0 diff --git a/tests/model_tests/static/configuration/mechanism.reac.cmp b/tests/model_tests/static/configuration/mechanism.reac.cmp index 7915d11e5..7a410765b 100644 --- a/tests/model_tests/static/configuration/mechanism.reac.cmp +++ b/tests/model_tests/static/configuration/mechanism.reac.cmp @@ -1,3 +1,3 @@ 2 2 0 numberOfSpecies numberOfReactions numberOfGenericComplex -1 1 -2 2 +1 1 1.0 +2 2 1.0 diff --git a/tests/tests/short/model/configuration/mechanism.prod.cmp b/tests/tests/short/model/configuration/mechanism.prod.cmp index 1e36a9485..48c8e583e 100644 --- a/tests/tests/short/model/configuration/mechanism.prod.cmp +++ b/tests/tests/short/model/configuration/mechanism.prod.cmp @@ -1,559 +1,559 @@ 104 324 139 numberOfSpecies numberOfReactions numberOfGenericComplex -1 2 -2 2 -4 4 -5 3 -6 5 -7 1 -8 1 -9 4 -10 5 -11 4 -11 4 -12 4 -12 4 -13 3 -13 4 -14 7 -15 8 -15 8 -16 9 -17 9 -18 9 -19 9 -20 8 -22 12 -23 12 -24 13 -25 14 -26 9 -26 4 -27 8 -27 4 -28 15 -29 4 -30 8 -30 4 -31 4 -32 5 -33 17 -34 18 -35 9 -35 17 -36 19 -37 19 -37 19 -38 20 -39 6 -40 1 -41 8 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1.0 diff --git a/tests/tests/short_dense/model/configuration/mechanism.prod.cmp b/tests/tests/short_dense/model/configuration/mechanism.prod.cmp index 1e36a9485..48c8e583e 100644 --- a/tests/tests/short_dense/model/configuration/mechanism.prod.cmp +++ b/tests/tests/short_dense/model/configuration/mechanism.prod.cmp @@ -1,559 +1,559 @@ 104 324 139 numberOfSpecies numberOfReactions numberOfGenericComplex -1 2 -2 2 -4 4 -5 3 -6 5 -7 1 -8 1 -9 4 -10 5 -11 4 -11 4 -12 4 -12 4 -13 3 -13 4 -14 7 -15 8 -15 8 -16 9 -17 9 -18 9 -19 9 -20 8 -22 12 -23 12 -24 13 -25 14 -26 9 -26 4 -27 8 -27 4 -28 15 -29 4 -30 8 -30 4 -31 4 -32 5 -33 17 -34 18 -35 9 -35 17 -36 19 -37 19 -37 19 -38 20 -39 6 -40 1 -41 8 -41 8 -42 3 -42 1 -43 3 -44 4 -44 1 -45 8 -45 3 -46 8 -46 4 -47 4 -47 5 -48 9 -48 4 -49 9 -49 22 -50 24 -51 25 -51 9 -52 26 -53 28 -54 29 -54 9 -55 11 -55 9 -55 9 -56 10 -56 11 -57 14 -57 11 -57 9 -58 9 -58 11 -59 25 -59 9 -60 30 -60 9 -60 11 -61 14 -61 31 -62 31 -63 32 -64 33 -65 34 -66 35 -66 4 -67 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a/tests/tests/short_ext3/model/configuration/mechanism.reac.cmp b/tests/tests/short_ext3/model/configuration/mechanism.reac.cmp index b232013f3..e61769dfd 100644 --- a/tests/tests/short_ext3/model/configuration/mechanism.reac.cmp +++ b/tests/tests/short_ext3/model/configuration/mechanism.reac.cmp @@ -1,511 +1,511 @@ 104 324 139 numberOfSpecies numberOfReactions numberOfGenericComplex -1 1 -2 1 -3 1 -3 2 -4 1 -4 3 -5 1 -5 4 -6 1 -6 4 -7 6 -8 6 -9 3 -9 2 -10 4 -10 2 -11 3 -11 3 -12 3 -12 5 -13 4 -13 5 -14 4 -14 5 -15 6 -16 8 -16 2 -17 8 -17 10 -18 8 -18 11 -19 8 -19 12 -20 9 -20 2 -21 8 -21 9 -22 9 -22 9 -23 9 -23 9 -24 8 -24 3 -25 8 -25 4 -26 8 -26 5 -27 9 -27 3 -28 9 -28 4 -29 8 -29 15 -30 9 -30 5 -31 8 -31 13 -32 8 -32 14 -33 1 -33 16 -34 8 -34 16 -35 18 -36 14 -37 7 -38 17 -39 2 -40 2 -41 12 -42 4 -43 5 -44 5 -45 13 -46 14 -47 7 -48 15 -49 21 -49 8 -50 23 -50 8 -51 23 -51 8 -52 23 -52 8 -53 27 -53 8 -54 27 -54 8 -55 22 -56 22 -57 5 -57 22 -58 8 -58 22 -59 24 -60 25 -61 5 -61 25 -62 8 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