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Documentation for species constraints.
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documentation/source/users/rmg/input.rst

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@@ -360,14 +360,22 @@ Miscellaneous Options
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Miscellaneous options::
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options(
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units='si',
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saveRestartPeriod=(1,'hour'),
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drawMolecules=False,
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generatePlots=False,
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)
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options(
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units='si',
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saveRestartPeriod=(1,'hour'),
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drawMolecules=False,
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generatePlots=False,
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)
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Species Constraints
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=====================
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generatedSpeciesConstraints(
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RMG can generate mechanisms with a number of optional species constraints,
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such as total number of carbon atoms or electrons per species. These are applied to
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all of RMG's reaction families. ::
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generatedSpeciesConstraints(
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allowed=['input species','seed mechanisms','reaction libraries'],
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maximumCarbonAtoms=10,
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maximumHydrogenAtoms=10,
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maximumOxygenAtoms=10,
@@ -376,7 +384,18 @@ Miscellaneous options::
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maximumSulfurAtoms=10,
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maximumHeavyAtoms=10,
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maximumRadicalElectrons=10,
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)
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)
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An additional flag ``allowed`` can be set to allow species
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from either the input file, seed mechanisms, or reaction libraries to bypass these constraints.
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Note that this should be done with caution, since the constraints will still apply to subsequent
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products that form.
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Note that under all circumstances all forbidden species will still be banned unless they are
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manually removed from the database. See :ref:`kineticsDatabase` for more information on
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forbidden groups.
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Examples
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========

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