`rmgpy.data`

)¶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 |

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 |

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 |

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 |

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 |

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 |