[Test] Add tests for 'OneWayFlow' and 'scale' reaction path options
This commit is contained in:
Ray Speth
parent
092e00744b
commit
0249ce89b8
1 changed files with 95 additions and 47 deletions
|
|
@ -412,53 +412,110 @@ class TestEmptyKinetics(utilities.CanteraTest):
|
|||
|
||||
|
||||
class TestReactionPath(utilities.CanteraTest):
|
||||
def test_dot_output(self):
|
||||
gas = ct.Solution('gri30.xml')
|
||||
gas.TPX = 1300.0, ct.one_atm, 'CH4:0.4, O2:1, N2:3.76'
|
||||
r = ct.IdealGasReactor(gas)
|
||||
@classmethod
|
||||
def setUpClass(cls):
|
||||
utilities.CanteraTest.setUpClass()
|
||||
cls.gas = ct.Solution('gri30.xml')
|
||||
cls.gas.TPX = 1300.0, ct.one_atm, 'CH4:0.4, O2:1, N2:3.76'
|
||||
r = ct.IdealGasReactor(cls.gas)
|
||||
net = ct.ReactorNet([r])
|
||||
T = r.T
|
||||
while T < 1900:
|
||||
net.step()
|
||||
T = r.T
|
||||
|
||||
for element in ['N','C','H','O']:
|
||||
diagram = ct.ReactionPathDiagram(gas, element)
|
||||
diagram.label_threshold = 0.01
|
||||
def check_dot(self, diagram, element):
|
||||
diagram.label_threshold = 0
|
||||
diagram.threshold = 0
|
||||
dot = diagram.get_dot()
|
||||
dot = dot.replace('\n', '')
|
||||
nodes1 = set()
|
||||
nodes2 = set()
|
||||
species = set()
|
||||
for line in dot.split(';'):
|
||||
m = re.match(r'(.*)\[(.*)\]', line)
|
||||
if not m:
|
||||
continue
|
||||
A, B = m.groups()
|
||||
if '->' in A:
|
||||
# edges
|
||||
nodes1.update(s.strip() for s in A.split('->'))
|
||||
else:
|
||||
# nodes
|
||||
nodes2.add(A.strip())
|
||||
spec = re.search('label="(.*?)"', B).group(1)
|
||||
self.assertNotIn(spec, species)
|
||||
species.add(spec)
|
||||
|
||||
dot = diagram.get_dot()
|
||||
dot = dot.replace('\n', ' ')
|
||||
nodes1 = set()
|
||||
nodes2 = set()
|
||||
species = set()
|
||||
for line in dot.split(';'):
|
||||
m = re.match(r'(.*)\[(.*)\]', line)
|
||||
if not m:
|
||||
continue
|
||||
A, B = m.groups()
|
||||
if '->' in A:
|
||||
# edges
|
||||
nodes1.update(s.strip() for s in A.split('->'))
|
||||
else:
|
||||
# nodes
|
||||
nodes2.add(A.strip())
|
||||
spec = re.search('label="(.*?)"', B).group(1)
|
||||
self.assertNotIn(spec, species)
|
||||
species.add(spec)
|
||||
# Make sure that the output was actually parsable and that we
|
||||
# found some nodes
|
||||
self.assertTrue(nodes1)
|
||||
self.assertTrue(species)
|
||||
|
||||
# Make sure that the output was actually parsable and that we
|
||||
# found some nodes
|
||||
self.assertTrue(nodes1)
|
||||
self.assertTrue(species)
|
||||
# All nodes should be connected to some edge (this does not
|
||||
# require the graph to be connected)
|
||||
self.assertEqual(nodes1, nodes2)
|
||||
|
||||
# All nodes should be connected to some edge (this does not
|
||||
# require the graph to be connected)
|
||||
self.assertEqual(nodes1, nodes2)
|
||||
# All of the species in the graph should contain the element whose
|
||||
# flux we're looking at
|
||||
for spec in species:
|
||||
self.assertTrue(self.gas.n_atoms(spec, element) > 0)
|
||||
|
||||
# All of the species in the graph should contain the element whose
|
||||
# flux we're looking at
|
||||
for spec in species:
|
||||
self.assertTrue(gas.n_atoms(spec, element) > 0)
|
||||
# return fluxes from the dot file for further tests
|
||||
return [float(re.search('label *= *"(.*?)"', line).group(1))
|
||||
for line in dot.split(';')
|
||||
if line.startswith('s') and 'arrowsize' in line]
|
||||
|
||||
def get_fluxes(self, diagram):
|
||||
directional = {}
|
||||
net = {}
|
||||
for line in diagram.get_data().strip().split('\n')[1:]:
|
||||
s = line.split()
|
||||
fwd = float(s[2])
|
||||
rev = float(s[3])
|
||||
directional[s[0], s[1]] = fwd
|
||||
directional[s[1], s[0]] = -rev
|
||||
if fwd + rev > 0:
|
||||
net[s[0], s[1]] = fwd + rev
|
||||
else:
|
||||
net[s[1], s[0]] = - fwd - rev
|
||||
return directional, net
|
||||
|
||||
def test_dot_net_autoscaled(self):
|
||||
for element in ['N', 'C', 'H', 'O']:
|
||||
diagram = ct.ReactionPathDiagram(self.gas, element)
|
||||
dot_fluxes = self.check_dot(diagram, element)
|
||||
self.assertEqual(max(dot_fluxes), 1.0)
|
||||
|
||||
def test_dot_net_unscaled(self):
|
||||
for element in ['N', 'C', 'H', 'O']:
|
||||
diagram = ct.ReactionPathDiagram(self.gas, element)
|
||||
diagram.scale = 1.0
|
||||
dot_fluxes = sorted(self.check_dot(diagram, element))
|
||||
_, fluxes = self.get_fluxes(diagram)
|
||||
fluxes = sorted(fluxes.values())
|
||||
|
||||
for i in range(1, 20):
|
||||
self.assertNear(dot_fluxes[-i], fluxes[-i], 1e-2)
|
||||
|
||||
def test_dot_oneway_autoscaled(self):
|
||||
for element in ['N', 'C', 'H', 'O']:
|
||||
diagram = ct.ReactionPathDiagram(self.gas, element)
|
||||
diagram.flow_type = 'OneWayFlow'
|
||||
dot_fluxes = self.check_dot(diagram, element)
|
||||
self.assertEqual(max(dot_fluxes), 1.0)
|
||||
|
||||
def test_dot_oneway_unscaled(self):
|
||||
for element in ['N', 'C', 'H', 'O']:
|
||||
diagram = ct.ReactionPathDiagram(self.gas, element)
|
||||
diagram.scale = 1.0
|
||||
diagram.flow_type = 'OneWayFlow'
|
||||
dot_fluxes = sorted(self.check_dot(diagram, element))
|
||||
fluxes, _ = self.get_fluxes(diagram)
|
||||
fluxes = sorted(fluxes.values())
|
||||
|
||||
for i in range(1, 20):
|
||||
self.assertNear(dot_fluxes[-i], fluxes[-i], 1e-2)
|
||||
|
||||
def test_fluxes(self):
|
||||
gas = ct.Solution('h2o2.cti')
|
||||
|
|
@ -466,16 +523,7 @@ class TestReactionPath(utilities.CanteraTest):
|
|||
diagram = ct.ReactionPathDiagram(gas, 'H')
|
||||
ropf = gas.forward_rates_of_progress
|
||||
ropr = gas.reverse_rates_of_progress
|
||||
|
||||
fluxes = {}
|
||||
for line in diagram.get_data().strip().split('\n')[1:]:
|
||||
s = line.split()
|
||||
fwd = float(s[2])
|
||||
rev = float(s[3])
|
||||
if fwd:
|
||||
fluxes[s[0],s[1]] = fwd
|
||||
if rev:
|
||||
fluxes[s[1],s[0]] = -rev
|
||||
fluxes, _ = self.get_fluxes(diagram)
|
||||
|
||||
self.assertNear(fluxes['HO2','H'], ropr[5] + ropr[8], 1e-5)
|
||||
self.assertNear(fluxes['H', 'H2'], 2*ropf[10] + ropf[15], 1e-5)
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue