def test_liquid_input_reading(self):
"""
Check if constant concentration condition is well handled.
From input file reading to information storage in liquid reactor object.
"""
rmg = RMG()
rmg.input_file = os.path.join(os.path.dirname(rmgpy.__file__),
'solver', 'files',
'liquid_phase_constSPC', 'input.py')
rmg.initialize()
for index, reactionSystem in enumerate(rmg.reaction_systems):
self.assertIsNotNone(
reactionSystem.const_spc_names,
'Reactor should contain constant species name and indices after few steps'
)
self.assertIsNotNone(
reactionSystem.const_spc_indices,
'Reactor should contain constant species indices in the core species array'
)
self.assertIs(
reactionSystem.const_spc_names[0],
rmg.reaction_model.core.species[
reactionSystem.const_spc_indices[0]].label,
'The constant species name from the reaction model and constantSPCnames should be equal'
)
def test_liquidInputReading(self):
"""
Check if constant concentration condition is well handled.
From input file reading to information storage in liquid reactor object.
"""
rmg = RMG()
rmg.inputFile = os.path.join('rmgpy', 'solver', 'files', 'liquid_phase_constSPC', 'input.py')
rmg.initialize()
for index, reactionSystem in enumerate(rmg.reactionSystems):
self.assertIsNotNone(reactionSystem.constSPCNames,
'Reactor should contain constant species name and indices after few steps')
self.assertIsNotNone(reactionSystem.constSPCIndices,
'Reactor should contain constant species indices in the core species array')
self.assertIs(reactionSystem.constSPCNames[0],
rmg.reactionModel.core.species[reactionSystem.constSPCIndices[0]].label,
'The constant species name from the reaction model and constantSPCnames should be equal')
def test_liquidInputReading(self):
"""
Check if constant concentration condition is well handled.
From input file reading to information storage in liquid reactor object.
"""
rmg = RMG()
##use the liquid phase example to load every input parameters
inp=os.path.join("examples","rmg","liquid_phase_constSPC","input.py") #In order to work on every system, use of os.path
rmg.initialize(inp, rmg.outputDirectory)
if rmg.solvent is not None:
##call the function to identify indices in the solver
for index, reactionSystem in enumerate(rmg.reactionSystems):
if reactionSystem.constSPCNames is not None: #if no constant species provided do nothing
reactionSystem.get_constSPCIndices(rmg.reactionModel.core.species)
for index, reactionSystem in enumerate(rmg.reactionSystems):
self.assertIsNotNone(reactionSystem.constSPCNames,"""this input \"{0} \" contain constant SPC, reactor should contain its name and its indices after few steps""")
self.assertIsNotNone(reactionSystem.constSPCIndices,"""this input \"{0} \" contain constant SPC, reactor should contain its corresponding indices in the core species array""")
self.assertIs(reactionSystem.constSPCNames[0],rmg.reactionModel.core.species[reactionSystem.constSPCIndices[0]].label,"The constant species name from reaction model and constantSPCnames has to be equals")
def test_liquidInputReading(self):
"""
Check if constant concentration condition is well handled.
From input file reading to information storage in liquid reactor object.
"""
rmg = RMG()
##use the liquid phase example to load every input parameters
inp = os.path.join("examples","rmg","liquid_phase_constSPC","input.py") #In order to work on every system, use of os.path
rmg.inputFile = inp
rmg.initialize()
if rmg.solvent is not None:
##call the function to identify indices in the solver
for index, reactionSystem in enumerate(rmg.reactionSystems):
if reactionSystem.constSPCNames is not None: #if no constant species provided do nothing
reactionSystem.get_constSPCIndices(rmg.reactionModel.core.species)
for index, reactionSystem in enumerate(rmg.reactionSystems):
self.assertIsNotNone(reactionSystem.constSPCNames,"""this input \"{0} \" contain constant SPC, reactor should contain its name and its indices after few steps""")
self.assertIsNotNone(reactionSystem.constSPCIndices,"""this input \"{0} \" contain constant SPC, reactor should contain its corresponding indices in the core species array""")
self.assertIs(reactionSystem.constSPCNames[0],rmg.reactionModel.core.species[reactionSystem.constSPCIndices[0]].label,"The constant species name from reaction model and constantSPCnames has to be equals")
