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Merge pull request #2561 from ReactionMechanismGenerator/forbidden_gr…
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…oups_documentation

changing forbidden groups documentation
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JacksonBurns authored Oct 24, 2023
2 parents 3f4e263 + 6dc7758 commit 3b0b82f
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12 changes: 7 additions & 5 deletions documentation/source/users/rmg/database/introduction.rst
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Expand Up @@ -296,10 +296,12 @@ alongside normal group entries. The starred atoms in the forbidden group
ban the specified reaction recipe from occurring in matched products and reactants.

In addition for forbidding groups, there is the option of forbidding specific
molecules or species. Forbidding a molecule will prevent that exact structure
from being generated, while forbidding a species will prevent any of its resonance
structures from being generated. To specify a forbidden molecule or species, simply
replace the ``group`` keyword with ``molecule`` or ``species``: ::
molecules or species in ``RMG-database/input/forbiddenStructures.py``.
Forbidding a molecule will prevent that exact structure from being generated,
while forbidding a species will prevent any of its resonance structures from being
generated. Note that specific molecules or species can only be forbidden globally
and should not be specified in the groups.py file. To specify a forbidden molecule
or species, simply replace the ``group`` keyword with ``molecule`` or ``species``: ::

# This forbids a molecule
forbidden(
Expand Down Expand Up @@ -347,4 +349,4 @@ text shows the syntax in groups.py and a schematic is given underneath.
Individual groups only describe part of the reaction. To describe an entire reaction
we need one group from each tree, which we call **node templates** or simply templates.
(C_pri, O_pri_rad), (H2, O_sec_rad), and (X_H, Y_rad) are all valid examples of templates.
Templates can be filled in with kinetic parameters from the training set or rules.
Templates can be filled in with kinetic parameters from the training set or rules.

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