This is a help menu to examine the commonalities between two mechanisms (regardless of whether in generated format or in
CHEMKIN format). The final analysis gives a tree of corresponding isomers paired together. This information is separated
into unique pairs, where only one isomer from each mechanism appears, single-multiple combinations, where one isomer in one
mechanism can be matched in several in the other, or multiple-multiple, where multiple isomers exist in both mechanisms.
The main use of this menu is for the initial analysis of the generated and base mechanism to determine how they can be merged together.
This is the first stage in forming the molecule correspondence table needed for find merged mechanism output.
Another use is the first, fairly primitive step, of determining commonalities between two mechanisms.
The procedure is based on reading in two mechanisms, either in CHEMKIN or generated format, and analysing for
common isomers. The basic procedure is as follows:
- REACTION system These operations depend on the REACTION system. So if not already done so, the
REACTION system should be started using the History frame (under Analysis/Manipulation in the main menu).
- Atom Counts The first step is to set up the maximum number of atom counts. This is done within
the 'Compare' tab. In the table, the maximum counts are specified. It is possible to modify them from the
default values given. Once the correct numbers are specified, then they can be read into the system using
the 'Set Up Atom Count Ranges' Button (the field is the internal name of the data type - Normally this is not changed).
Once this has been set up, the buttons to transfer the mechanisms are enabled.
- Read Mechanisms A mechanism is read in using the menus in either the 'Read Chemkin' or 'Read Generated' tabs.
At any given time, either type can be used. The menus in these tabs are standard (so basically follow the directions given
elsewhere).
- Transfer Once a mechanism has been read in, then that information is transferred to either Mechanism 1 or 2. To transfer this
information, use one of the buttons in the 'Compare' tab.
- Read and Transfer Basically, the read and transfer process is used twice, for the two mechanisms to be compared.
- Isomers After the mechanism is transferred, the isomer information for each of the transferred mechanisms is shown
in the Mechanism 1 or 2 tabs. These tabs can be used to check that indeed the information was transferred correctly.
- Comparisons Once the two mechanisms have been transferred, then they are ready for comparison. The 'Compare'
button in the 'Comparisons' tab, begins the analysis. Once the analysis has been done, a hierarchy appears representing
the comparisons of isomers that appear in both mechanisms. The hierarchy is as follows:
- Unique These are the isomers for which only one isomer exists in each mechanism. Thus there is a direct
one-to-one comparison.
- Lumped For the case that one isomer in one mechanism matches several isomers in the other, these are listed
per single isomer.
- CombinedThese are the set of isomers where several isomers in one match several isomers in the other.