descmap.setup

descmap.setup.initialize_bep_species(beps_data)[source]

Initialize BEP species from spreadsheet data

Parameters:: beps_data (list of dict) – BEP relationship data. Each element of the list correspond to the keyword arguments that can initialize a pMuTT BEP object.
Returns:: beps_dict – Initialized BEP relationships where the name attribute is the key.
Return type:: dict of pMuTT BEP objects

descmap.setup.initialize_chemkin_reactions(reactions_data, species)[source]

Initialize reactions

Parameters:

reactions_data (list of dict) – Reactions data. Each element of the list correspond to the keyword arguments that can initialize a pMuTT ChemkinReaction object using the from_string method.
species (dict of pMuTT Model objects) – Species corresponding to the reaction strings in reaction_data

Returns:

reactions – Surface reactions that can be written to Chemkin format

Return type:

list of pMuTT ChemkinReaction objects

descmap.setup.initialize_extended_lsr_species(extended_lsr_data, statmech_species, references=None)[source]

Initialize extended LSR species from spreadsheet data

Parameters:

extended_lsr_data (list of dicts) – Extended linear scaling relationship data. Each element of the list corresponds to the keyword arguments that can initialize a pMuTT ExtendedLSR object.
statmech_species (dict of pMuTT StatMech objects) – StatMech objects used to initialize Extended LSRs. Default is None.
references (pMuTT References object, optional) – References to use to adjust enthalpy when creating pMuTT Nasa objects. Default is None

Returns:

lsr_species_dict – Linear scaling relationships converted to pMuTT Nasa_ objects where the name attribute is the key.

Return type:

dict of pMuTT Nasa objects

descmap.setup.initialize_ga_species(ga_data, descriptors=None, statmech_species=None, ref_species=None)[source]

Initialize group additivity species from spreadsheet data

Parameters:

ga_data (list of dicts) – Group additivity data. Each element of the list corresponds to the keyword arguments that can initialize a pGrAdd Group object.
descriptors (list of str, optional) – Names of descriptors to use to adjust enthalpy. Default is None.
statmech_species (dict of pMuTT StatMech objects, optional) – StatMech objects used to initialize LSRs. Default is None.
ref_species (dict of pMuTT StatMech objects, optional) – Reference species to adjust the enthalpy. If the pGrAdd library is over a particular surface, the reference species should represent those species over that surface. Default is None.

Returns:

ga_species_dict – Group additivity species converted to pMuTT Nasa objects where the name attribute is the key.

Return type:

dict of pMuTT Nasa objects

descmap.setup.initialize_interactions(interactions_data)[source]

Initialize lateral interactions from spreadsheet data

Parameters:: interactions_data (list of dict) – Lateral interactions data. Each element of the list correspond to the keyword arguments that can initialize a pMuTT PiecewiseCovEffect object.
Returns:: interactions – Initialized lateral interactions.
Return type:: list of pMuTT PiecewiseCovEffect objects

descmap.setup.initialize_lsr_species(lsr_data, statmech_species, references=None)[source]

Initialize LSR species from spreadsheet data

Parameters:

lsr_data (list of dicts) – Linear scaling relationship data. Each element of the list corresponds to the keyword arguments that can initialize a pMuTT LSR object.
statmech_species (dict of pMuTT StatMech objects) – StatMech objects used to initialize LSRs. Default is None.
references (pMuTT References object, optional) – References to use to adjust enthalpy when creating pMuTT Nasa objects. Default is None

Returns:

lsr_species_dict – Linear scaling relationships converted to pMuTT Nasa_ objects where the name attribute is the key

Return type:

dict of pMuTT Nasa objects

descmap.setup.initialize_nasa_species(nasas_data)[source]

Initialize NASA polynomials from spreadsheet data

Parameters:: nasas_data (list of dicts) – NASAs data. Each element of the list corresponds to the keyword arguments that can initialize a pMuTT Nasa object.
Returns:: nasas_dict – Initialized pMuTT Nasa objects where the name attribute is the key.
Return type:: dict of pMuTT Nasa objects

descmap.setup.initialize_reactions(reactions_data, species)[source]

Initialize reactions

Parameters:

reactions_data (list of dict) – Reactions data. Each element of the list correspond to the keyword arguments that can initialize a pMuTT SurfaceReaction object using the from_string method.
species (dict of pMuTT Model objects) – Species corresponding to the reaction strings in reaction_data

Returns:

reactions – Surface reactions that can be written to OpenMKM format

Return type:

list of pMuTT SurfaceReaction objects

descmap.setup.initialize_references(refs_data)[source]

Initialie reference species from spreadsheet data

Parameters:: refs_data (list of dicts) – References data. Each element of the list has the keyword arguments to create a pMuTT Reference object.
Returns:: refs – Initialized references.
Return type:: pMuTT References object

descmap.setup.initialize_shomate_species(shomates_data)[source]

Initialize Shomate polynomials from spreadsheet data

Parameters:: shomates_data (list of dicts) – Shomates data. Each element of the list corresponds to the keyword arguments that can initialize a pMuTT Shomate object.
Returns:: shomates_dict – Shomate species where the name attribute is the key.
Return type:: dict of pMuTT Shomate objects