Database (rmgpy.data)

General classes

Class/Function Description
Entry An entry in a database
Database A database of entries
LogicNode A node in a database that represents a logical collection of entries
LogicAnd A logical collection of entries, where all entries in the collection must match
LogicOr A logical collection of entries, where any entry in the collection can match
makeLogicNode() Create a LogicNode based on a string representation

Thermodynamics database

Class Description
ThermoDepository A depository of all thermodynamics parameters for one or more species
ThermoLibrary A library of curated thermodynamics parameters for one or more species
ThermoGroups A representation of a portion of a database for implementing the Benson group additivity method
ThermoDatabase An entire thermodynamics database, including depositories, libraries, and groups

Kinetics database

Class Description
DepositoryReaction A reaction with kinetics determined from querying a kinetics depository
LibraryReaction A reaction with kinetics determined from querying a kinetics library
TemplateReaction A reaction with kinetics determined from querying a kinetics group additivity or rate rules method
ReactionRecipe A sequence of actions that represent the process of a chemical reaction
KineticsDepository A depository of all kinetics parameters for one or more reactions
KineticsLibrary A library of curated kinetics parameters for one or more reactions
KineticsGroups A set of group additivity values for a reaction family, organized in a tree
KineticsRules A set of rate rules for a reaction family
KineticsFamily A kinetics database for one reaction family, including depositories, libraries, groups, and rules
KineticsDatabase A kinetics database for all reaction families, including depositories, libraries, groups, and rules

Statistical mechanics database

Class Description
GroupFrequencies A set of characteristic frequencies for a group in the frequency database
StatmechDepository A depository of all statistical mechanics parameters for one or more species
StatmechLibrary A library of curated statistical mechanics parameters for one or more species
StatmechGroups A set of characteristic frequencies for various functional groups, organized in a tree
StatmechDatabase An entire statistical mechanics database, including depositories, libraries, and groups

Statistical mechanics fitting

Class/Function Description
DirectFit DQED class for fitting a small number of vibrational frequencies and hindered rotors
PseudoFit DQED class for fitting a large number of vibrational frequencies and hindered rotors by assuming degeneracies for both
PseudoRotorFit DQED class for fitting a moderate number of vibrational frequencies and hindered rotors by assuming degeneracies for hindered rotors only
fitStatmechDirect() Directly fit a small number of vibrational frequencies and hindered rotors
fitStatmechPseudo() Fit a large number of vibrational frequencies and hindered rotors by assuming degeneracies for both
fitStatmechPseudoRotors() Fit a moderate number of vibrational frequencies and hindered rotors by assuming degeneracies for hindered rotors only
fitStatmechToHeatCapacity() Fit vibrational and torsional degrees of freedom to heat capacity data

Exceptions

Exception Description
DatabaseError Raised when an error occurs while working with the database
InvalidActionError Raised when an error occurs while applying a reaction recipe
UndeterminableKineticsError Raised when the kinetics of a given reaction cannot be determined
StatmechFitError Raised when an error occurs while fitting internal degrees of freedom to heat capacity data