def testRestartFileGenerationAndParsing(self):
# react
spc1 = Species().fromSMILES("[H]")
spc2 = Species().fromSMILES("C=C=C=O")
self.rmg.reactionModel.core.species.append(spc1)
self.rmg.reactionModel.core.species.append(spc2)
newReactions = []
newReactions.extend(react((spc1, spc2)))
# process newly generated reactions to make sure no duplicated reactions
self.rmg.reactionModel.processNewReactions(newReactions, spc2, None)
# save restart file
restart_folder = os.path.join(os.path.dirname(rmgpy.__file__),
'rmg/test_data/restartFile')
if not os.path.exists(restart_folder):
os.mkdir(restart_folder)
restart_path = os.path.join(restart_folder, 'restart.pkl')
saveRestartFile(restart_path, self.rmg)
# load the generated restart file
rmg_load = RMG()
rmg_load.loadRestartFile(restart_path)
core_species_num_orig = len(self.rmg.reactionModel.core.species)
core_rxn_num_orig = len(self.rmg.reactionModel.core.reactions)
core_species_num_load = len(rmg_load.reactionModel.core.species)
core_rxn_num_load = len(rmg_load.reactionModel.core.reactions)
edge_species_num_orig = len(self.rmg.reactionModel.edge.species)
edge_rxn_num_orig = len(self.rmg.reactionModel.edge.reactions)
edge_species_num_load = len(rmg_load.reactionModel.edge.species)
edge_rxn_num_load = len(rmg_load.reactionModel.edge.reactions)
self.assertEqual(core_species_num_orig, core_species_num_load)
self.assertEqual(core_rxn_num_orig, core_rxn_num_load)
self.assertEqual(edge_species_num_orig, edge_species_num_load)
self.assertEqual(edge_rxn_num_orig, edge_rxn_num_load)
import shutil
shutil.rmtree(restart_folder)
def testRestartFileGenerationAndParsing(self):
# react
spc1 = Species().fromSMILES("[H]")
spc2 = Species().fromSMILES("C=C=C=O")
self.rmg.reactionModel.core.species.append(spc1)
self.rmg.reactionModel.core.species.append(spc2)
newReactions = []
newReactions.extend(react((spc1,spc2)))
# process newly generated reactions to make sure no duplicated reactions
self.rmg.reactionModel.processNewReactions(newReactions, spc2, None)
# save restart file
restart_folder = os.path.join(os.path.dirname(rmgpy.__file__),'rmg/test_data/restartFile')
if not os.path.exists(restart_folder):
os.mkdir(restart_folder)
restart_path = os.path.join(restart_folder, 'restart.pkl')
saveRestartFile(restart_path, self.rmg)
# load the generated restart file
rmg_load = RMG()
rmg_load.loadRestartFile(restart_path)
core_species_num_orig = len(self.rmg.reactionModel.core.species)
core_rxn_num_orig = len(self.rmg.reactionModel.core.reactions)
core_species_num_load = len(rmg_load.reactionModel.core.species)
core_rxn_num_load = len(rmg_load.reactionModel.core.reactions)
edge_species_num_orig = len(self.rmg.reactionModel.edge.species)
edge_rxn_num_orig = len(self.rmg.reactionModel.edge.reactions)
edge_species_num_load = len(rmg_load.reactionModel.edge.species)
edge_rxn_num_load = len(rmg_load.reactionModel.edge.reactions)
self.assertEqual(core_species_num_orig, core_species_num_load)
self.assertEqual(core_rxn_num_orig, core_rxn_num_load)
self.assertEqual(edge_species_num_orig, edge_species_num_load)
self.assertEqual(edge_rxn_num_orig, edge_rxn_num_load)
import shutil
shutil.rmtree(restart_folder)