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moz2kpp.py ( includes also a rudimentary kpp2moz routine ) Martin Schultz

moz2kpp.py ( includes also a rudimentary kpp2moz routine ) Martin Schultz. Motivation. boxmodel intercomparison of chemical mechanisms focus on OH recycling ( isoprene chemistry ) use of standard scenarios („Poppe scenarios “)

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moz2kpp.py ( includes also a rudimentary kpp2moz routine ) Martin Schultz

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  1. moz2kpp.py (includes also a rudimentary kpp2moz routine) Martin Schultz

  2. Motivation • boxmodelintercomparisonofchemicalmechanisms • focus on OH recycling (isoprenechemistry) • useofstandardscenarios („Poppe scenarios“) • exploresensitivitiestochanges in NOxand VOC levels/emissions Boxmodelusedis CAABA/MECCA (Sander et al., 2011) CAABA/MECCA isbased on KPP

  3. Selectionofmechanisms • Goal istorun ~4 different scenarios: • (middle) freetroposphere • clean marine environment • urbanbio (urban plumetransportedover a forest) • clean bio • Thenperformsensitivityvariations (~36 each) • ApplicationforandPEGASOS projects • So far KPP mechanismsavailablefor MOZ3.5, TM5, MECCA • In preparation: ECHAM6-HAMMOZ, MOCAGE

  4. Design goalsof moz2kpp.py • Automatictranslationoffull gas-phase mechanismtoavoiderrors • Useconsistentnamingofspeciesandreaction tags wherepossible • Try todocumentspeciesandreactions (andpreservedocumentation) • Maketool easy touse

  5. Formats: mozpp

  6. Formats: mozpp (2) • Things tobeawareof: • Reactionlabelsandspeciesnamesareused in themodelcode • User-definedreactionsindicatedbysimplyomitting a rate coefficientterm • Reactionproductscan span multiple lines: k-term on firstline(!) • NEW: • Documentationpossible (add „!“ or „#“ ascommentcharacter on anyline)

  7. Formats: kpp (as in CAABA/MECCA) • Twofiles: • spc – definitionofspecies • eqn – definitionofreactions SPC

  8. Formats: kpp (as in CAABA/MECCA) (2) header … EQN

  9. Formats: kpp (as in CAABA/MECCA) (3) • Things tobeawareof: • CAABA/MECCA usescommentfeatures („{…}“) for 4 purposes: • additionof „M“ • labelofreaction type orscope (St, Tr, Cl, …) • uncertaintyspecificationfor Monte-Carlo runs • literaturereference • All reactionsarelabeled in a schematicfashion • user-defined k terms must bedefined in thecode(example „k_HO2_HO2“)

  10. moz2kpp.py • Modules required: • datetime (standard) • re (standard) • numpy (standard) • Main program: • (F5 in Windows shell, or „python moz2kpp.py“)

  11. moz2kpp.py (2) • Arguments andkeywordsofmoz2kppfunction: • inputfile: name of the MOZPP formatted mechanism input file • kppspcfile: name of the KPP formatted output file with species definitions (*.spc) • kppeqnfile: name of the KPP formatted output file with equations (*.eqn) • kppreffile: name of an existing KPP file for equation labels • use_alias: if True, then MOZART species names will be replaced by KPP names • Note: you must have a valid species translation table in species_map.csv

  12. moz2kpp.py (3) • Arguments andkeywordsofkpp2mozfunction: • inputfile: name of the KPP formatted equations file • outputfile: name of the MOZPP formatted output file • use_alias: if True, then KPP species names will be replaced by MOZART names • Notes: • you must have a valid species translation table in species_map.csv • species names will be extracted automatically from reaction list

  13. species_map.csv Translatesspeciesnamesfrom/to KPP/MOZ andprovides „documentation“: Note: molecularcomposition (needed in KPP spcfile) isderivedfrom MOZPP „formula“ in specieslist. Couldbeincluded in csvfileinstead …

  14. moz2kpp.py – Programstructure

  15. moz2kpp.py – Programstructure (2)

  16. moz2kpp.py – Programstructure (3)

  17. moz2kpp.py – Programstructure (4)

  18. moz2kpp.py – Data structureforreactions reactions: listconsistingoftuples (educts, products, kterm, label [rtype], comment) educts: listcontainingstringswithspecies (photohasonlyoneeduct) products: listoftupleswith(yield, species) kterm: string (formatvariesfor MOZ and KPP kterms) label: string rtype (only KPP): stringidentifyingreaction type („St“, „Tr“, …) comment: string Example: write a formattedreactionstring:

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