rmgpy.data.statmech.StatmechDatabase

class rmgpy.data.statmech.StatmechDatabase

A class for working with the RMG statistical mechanics (frequencies) database.

get_statmech_data(molecule, thermo_model=None)

Return the thermodynamic parameters for a given Molecule object molecule. This function first searches the loaded libraries in order, returning the first match found, before falling back to estimation via group additivity.

get_statmech_data_from_depository(molecule)

Return statmech data for the given Molecule object molecule by searching the entries in the depository. Returns a list of tuples (statmechData, depository, entry).

get_statmech_data_from_groups(molecule, thermo_model)

Return statmech data for the given Molecule object molecule by estimating using characteristic group frequencies and fitting the remaining internal modes to heat capacity data from the given thermo model thermo_model. This always returns valid degrees of freedom data.

get_statmech_data_from_library(molecule, library)

Return statmech data for the given Molecule object molecule by searching the entries in the specified StatmechLibrary object library. Returns None if no data was found.

load(path, libraries=None, depository=True)

Load the statmech database from the given path on disk, where path points to the top-level folder of the thermo database.

load_depository(path)

Load the statmech database from the given path on disk, where path points to the top-level folder of the thermo database.

load_groups(path)

Load the statmech database from the given path on disk, where path points to the top-level folder of the thermo database.

load_libraries(path, libraries=None)

Load the statmech database from the given path on disk, where path points to the top-level folder of the thermo database.

load_old(path)

Load the old RMG thermo database from the given path on disk, where path points to the top-level folder of the old RMG database.

save(path)

Save the statmech database to the given path on disk, where path points to the top-level folder of the statmech database.

save_depository(path)

Save the statmech depository to the given path on disk, where path points to the top-level folder of the statmech depository.

save_groups(path)

Save the statmech groups to the given path on disk, where path points to the top-level folder of the statmech groups.

save_libraries(path)

Save the statmech libraries to the given path on disk, where path points to the top-level folder of the statmech libraries.

save_old(path)

Save the old RMG thermo database to the given path on disk, where path points to the top-level folder of the old RMG database.