Modules | Description | Dependencies | classes (methods) | Length |
---|---|---|---|---|
IRC | Builds input files for IRC calculations and analyzes outputs files | – | 2 (51) | 2127 lines |
RFA | Carries out numerical derivations from IRC paths data; and returns 2D plots of V, F, and K along the IRC path | – | 5 (48) | 1780 lines |
TS | Prepares input files for the refinement of guess TS, and analyzes the outputs | – | 1 (36) | 1770 lines |
Geom_3D | Converts mol objects into 3D geometries, and prepares input files for electronic structure calculations | Retro-DA | 0 (5) | 335 lines |
Retro_DA | Realizes the retro-DA transformation of the cycloadducts (CA), and identifies the reactive site for each pathway to the (CA) | – | 0 (16) | 416 lines |
RFD | Carries out the atomic (fragment) decomposition of the reaction force (constant) | IRC | 2(20) | 525 lines |
Guess | Analyzes outputs of the redundant coordinate optimization (pseudo-guesses) and builds inputs for the guess TS | – | 2 (27) | 817 lines |