Version-6.py

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File:Version-6.tgz

This Script Generates Glycerol Decomposition Network and Complete Intermediates

How to use it : python version-6.py

The 1st File Generated: species_list.txt :

Lables,            Structures,   Formula, Number_H, Number_O
1312-1212-1312,HOCH2-CHOH-CH2OH,  C3H8O3,    8,        3 

The 2nd File Generated: reaction_list.txt:

Lables(IS),  Structures(IS),  Lables(FS1),   Structures(FS1), Lables(FS2), Structures(FS2), Bond_Type, Formula(IS), Formula(FS) 

The 3rd File Generated: label_dic.txt, c1c2c3.txt (By hand)

Each specie is given a name (Number label) during calculation,

Example1 Glycerol (831) the first structure which has 8 H and 3 O atoms.

Example2 If there are four isomers with formula of C3H7O3, then they are named as 731, 732, 733, and 734.

After Finishing 269 structures' geometry calculation, add their energies to species_list.txt, and we get label_dic.txt

 Lables,         Structures,       Formula, Number_H, Number_O, Number label, E_No_ZPVE,        E_ZPVE 
 1312-1212-1312, HOCH2-CHOH-CH2OH, C3H8O3,     8,        3,        831,       -394.75896253,  -391.648156448

c1c2c3.txt contains C1, C2, and C3 species' energies.

 Lables, E_No_ZPVE, E_ZPVE
 1312-1212-1312,-394.75896253,-391.648156448

The 4th File Generated: reaction_energy.txt

The 5th File Generated: selected_reactions.txt

The 6th File Generated: filtered_reactions.txt