File tree Expand file tree Collapse file tree 1 file changed +27
-8
lines changed
documentation/source/users/rmg Expand file tree Collapse file tree 1 file changed +27
-8
lines changed Original file line number Diff line number Diff line change @@ -360,14 +360,22 @@ Miscellaneous Options
360360
361361Miscellaneous options::
362362
363- options(
364- units='si',
365- saveRestartPeriod=(1,'hour'),
366- drawMolecules=False,
367- generatePlots=False,
368- )
363+ options(
364+ units='si',
365+ saveRestartPeriod=(1,'hour'),
366+ drawMolecules=False,
367+ generatePlots=False,
368+ )
369+
370+ Species Constraints
371+ =====================
369372
370- generatedSpeciesConstraints(
373+ RMG can generate mechanisms with a number of optional species constraints,
374+ such as total number of carbon atoms or electrons per species. These are applied to
375+ all of RMG's reaction families. ::
376+
377+ generatedSpeciesConstraints(
378+ allowed=['input species','seed mechanisms','reaction libraries'],
371379 maximumCarbonAtoms=10,
372380 maximumHydrogenAtoms=10,
373381 maximumOxygenAtoms=10,
@@ -376,7 +384,18 @@ Miscellaneous options::
376384 maximumSulfurAtoms=10,
377385 maximumHeavyAtoms=10,
378386 maximumRadicalElectrons=10,
379- )
387+ )
388+
389+ An additional flag ``allowed `` can be set to allow species
390+ from either the input file, seed mechanisms, or reaction libraries to bypass these constraints.
391+ Note that this should be done with caution, since the constraints will still apply to subsequent
392+ products that form.
393+
394+ Note that under all circumstances all forbidden species will still be banned unless they are
395+ manually removed from the database. See :ref: `kineticsDatabase ` for more information on
396+ forbidden groups.
397+
398+
380399
381400Examples
382401========
You can’t perform that action at this time.
0 commit comments