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aocr-2.0 Utility Guide
3. The Computation Tool
3.3. Arguments and options
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GENERATION LEVELS: The computation proceeds by levels, beginning with
the starting compounds, which is level 0. Every
level is the result of the applications of the rules to the one immediately
preceding it. The GENERATION LEVELS option allows the user to establish
at which level the program should start determining if the
formula of the searched compounds has been found
and at which level the computation should stop. The syntax
is <lower>-<upper> (number, dash, number). The program looks
for the searched product only beginning at level <lower>, which
makes the execution faster. When the level <upper> is reached
the program stops. For example 2-1 means start
to check at 2 but stop at 1,
said otherwise go to level 1 without ever
checking. 2-2 means go to 2
and check the generated compounds of level 2.
Of course the generation resumes by selecting continue under MAIN.
-
RULE APPLICATION BOUND: Sets the maximum number of products
generated by the application to a formula of a reaction step rule.
If left empty, there is no bound.
The rules in the LIST
OF RULES are numbered in the order they are
appended,
beginning with 0.
The Graphic Composer allows to view a rule
from the list given its number.
Every rule includes a pattern and describes a movement
of the bonds and of the charges.
Whenever there is a match for the pattern in a formula the rule is applied.
This option has been introduced to limit
the number of applications of a rule and reduce the time the program
spends at the rule looking for matches. By entering a number
the application for all rules is limited to that number.
By entering nothing all applications for all rules are processed.
If the limit should depend on the rule, the following complete syntax
can be used:
[n0:]b0,...,[nK:]bK
The expression above sets the maximum number of formulas generated by means of rule
n0,...,nK to
b0,...,bK respectively. No limit is set
for the rules not among n0,...,nK.
The number of the rule is optional. If it does not appear
the maximum number is set for all rules. For example
5,3:2,0:1
sets the maximum to 5 for all rules
except for rule 3 and 0,
which can generate at most 2
respectively 1 product. With the designation
0,21:8,28:8,1:8,5:8
every rule should be applied 0 times
(not applied) with the exception of rules 21,
28, 1 and 5
that should be applied at most 8 times.
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