Changed rmg.reactionGenerationOptions attribute to more relevant speciesConstraints name

For matching with the generateSpeciesConstraints name in the input file.  Makes it
less confusing for the programmer.

Author: connie

rmgpy/rmg/input.py

@@ -266,7 +266,7 @@ def generatedSpeciesConstraints(**kwargs):
     for key, value in kwargs.items():
         if key not in validConstraints:
             raise InputError('Invalid generated species constraint {0!r}.'.format(key))
-        rmg.reactionGenerationOptions[key] = value
+        rmg.speciesConstraints[key] = value
 
 ################################################################################
 

rmgpy/rmg/main.py

@@ -93,6 +93,7 @@ class RMG:
     `fluxToleranceInterrupt`    The relative species flux above which the simulation will halt
     `maximumEdgeSpecies`        The maximum number of edge species allowed at any time
     `termination`               A list of termination targets (i.e :class:`TerminationTime` and :class:`TerminationConversion` objects)
+    `speciesConstraints`        Dictates the maximum number of atoms, carbons, electrons, etc. generated by RMG
     --------------------------- ------------------------------------------------
     `outputDirectory`           The directory used to save output files
     `scratchDirectory`          The directory used to save temporary files
@@ -161,7 +162,7 @@ def clear(self):
         self.saveEdgeSpecies = None
         self.pressureDependence = None
         self.quantumMechanics = None
-        self.reactionGenerationOptions = {}
+        self.speciesConstraints = {}
         self.wallTime = 0
         self.initializationTime = 0
 
@@ -181,7 +182,7 @@ def loadInput(self, path=None):
         if self.pressureDependence:
             self.pressureDependence.outputFile = self.outputDirectory
             self.reactionModel.pressureDependence = self.pressureDependence
-        self.reactionModel.reactionGenerationOptions = self.reactionGenerationOptions
+        self.reactionModel.speciesConstraints = self.speciesConstraints
         self.reactionModel.verboseComments = self.verboseComments
 
         if self.quantumMechanics:

rmgpy/rmg/model.py

@@ -340,7 +340,7 @@ def __init__(self, core=None, edge=None):
         self.quantumMechanics = None
         self.verboseComments = False
         self.kineticsEstimator = 'group additivity'
-        self.reactionGenerationOptions = {}
+        self.speciesConstraints = {}
 
     def checkForExistingSpecies(self, molecule):
         """
@@ -603,7 +603,7 @@ def react(self, database, speciesA, speciesB=None):
         Generates reactions involving :class:`rmgpy.species.Species` speciesA and speciesB.
         """
         reactionList = []
-        options = self.reactionGenerationOptions
+        options = self.speciesConstraints
         if speciesB is None:
             for moleculeA in speciesA.molecule:
                 reactionList.extend(database.kinetics.generateReactions([moleculeA], **options))