def test_progress_rate_01():
"""Test progress rate values."""
rc = chemkin.ReactionRate()
rate = rc.read_XML('./data/rxns_hw5.xml').set_temp(1500).get_progress_rate(np.array([2.0, 1.0, 0.5, 1.0, 1.0]))
test1 = [2.811803e+08, 5.000000e+03, 4.485138e+06]
np.testing.assert_allclose(rate, test1, 1e-06)
def test_reaction_rate_reversible_results_01():
"""Test reaction rate values."""
rc = chemkin.ReactionRate()
rate = rc.read_XML('./data/rxns_reversible.xml').set_temp(750).get_reaction_rate(np.array([2.0, 1.0, 0.5, 1.0, 1.0, 1.5, 0.5, 1]))
test1 = np.array([ 3.421869e+16, -3.381907e+16, -3.528628e+16, 4.070991e+13,
5.865465e+14, 3.439104e+16, -7.635885e+13, -5.528322e+13] )
np.testing.assert_allclose(rate, test1, 1e-06)
def test_read_XML_02():
"""Test XML file import: New Arrhenius coefficient included."""
rc = chemkin.ReactionRate()
try:
f = rc.read_XML('./data/rxns_test/rxns_test_02.xml')
return f
except NotImplementedError as err:
assert(type(err) == NotImplementedError)
def test_read_XML_10():
"""Test XML file import: Unit Conversion I."""
rc = chemkin.ReactionRate()
try:
f = rc.read_XML('./data/rxns_test/rxns_test_10.xml', verify_integrity=False, convert_units=True)
return f
except NotImplementedError as err:
assert(type(err) == NotImplementedError)
def test_read_XML_09():
"""Test XML file import: Additional species."""
rc = chemkin.ReactionRate()
try:
f = rc.read_XML('./data/rxns_test/rxns_test_09.xml')
return f
except ValueError as err:
assert(type(err) == ValueError)
def test_read_XML_08():
"""Test XML file import: Multiple reaction systems."""
rc = chemkin.ReactionRate()
try:
f = rc.read_XML('./data/rxns_test/rxns_test_08.xml')
return f
except NotImplementedError as err:
assert(type(err) == NotImplementedError)
def test_read_XML_07():
"""Test XML file import: Input b in Arrhenius reaction coefficient."""
rc = chemkin.ReactionRate()
try:
f = rc.read_XML('./data/rxns_test/rxns_test_07.xml')
return f
except ValueError as err:
assert(type(err) == ValueError)
def test_read_XML_06():
"""Test XML file import: Missing reaction coefficients."""
rc = chemkin.ReactionRate()
try:
f = rc.read_XML('./data/rxns_test/rxns_test_06.xml')
return f
except ValueError as err:
assert(type(err) == ValueError)
def test_read_XML_05():
"""Test XML file import: Missing param for modified Arrhenius."""
rc = chemkin.ReactionRate()
try:
f = rc.read_XML('./data/rxns_test/rxns_test_05.xml')
return f
except ValueError as err:
assert(type(err) == ValueError)
def test_read_XML_04():
"""Test XML file import: Includes duplicate reaction."""
rc = chemkin.ReactionRate()
try:
f = rc.read_XML('./data/rxns_test/rxns_test_04.xml')
return f
except NotImplementedError as err:
assert(type(err) == NotImplementedError)
def test_reaction_rate__input_04():
"""Test reaction rate input checks: Negative concentrations."""
rc = chemkin.ReactionRate()
try:
rate = rc.read_XML('./data/rxns_reversible.xml').set_temp(150).get_reaction_rate(np.array([-0.5, 1, 1, 1, 1]))
return rate
except ValueError as err:
assert(type(err) == ValueError)
def test_instance():
"""Test progress rate values."""
a = chemkin.ReactionRate()
a.read_XML('./data/rxns_units.xml', verify_integrity=True, convert_units=True)
test = "Number_of_reactions:3 \nNumber_of_species:6 \nNumber_of_reversible_reactions:0 \nReversible:No \nReaction_type:Elementary \nSpecies_list:['H', 'O', 'OH', 'H2', 'H2O', 'O2']\n"
test = test.replace('\n', '').replace(' ', '')
res = str(a).replace('\n', '').replace(' ', '')
assert (res == test)
def test_reaction_rate__input_01():
"""Test reaction rate input checks: Incorrect concentration array dimension."""
rc = chemkin.ReactionRate()
try:
rate = rc.read_XML('./data/rxns_hw5.xml').set_temp(1500).get_reaction_rate(np.array([0, 0, 0]))
return rate
except ValueError as err:
assert(type(err) == ValueError)
def test_read_XML_01():
"""Test XML file import: Phase tag not included."""
rc = chemkin.ReactionRate()
try:
f = rc.read_XML('./data/rxns_test/rxns_test_01.xml')
return f
except ValueError as err:
assert(type(err) == ValueError)
def test_reaction_rate__input_02():
"""Test reaction rate input checks: Negative temperature."""
rc = chemkin.ReactionRate()
try:
rate = rc.read_XML('./data/rxns_hw5.xml').set_temp(1500).get_reaction_rate(np.array([1, 1, 1, 1, 1]))
return rate
except ValueError as err:
assert(type(err) == ValueError)
def test_reaction_rate_reversible_results_02():
"""Test reaction rate values."""
rc = chemkin.ReactionRate()
cwd = os.getcwd()
print (cwd)
rate = rc.read_XML('./data/rxns_reversible.xml').set_temp(1500).get_reaction_rate(np.array([0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]))
test1 = np.array([ 0., 0., 0., 0., 0., 0., 0., 0.])
np.testing.assert_allclose(rate, test1, 1e-06)
def test_progress_rate_02():
"""Test progress rate values."""
rc = chemkin.ReactionRate()
rate = rc.read_XML('./data/rxns_reversible.xml').set_temp(750).get_progress_rate(np.array([1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0]))
test1 = [-6.878908e+16, -5.886229e+11, 2.734270e+12, -2.208086e+15,
1.454757e+13, 6.751911e+13, 3.250000e+13, 3.129762e+13,
1.275050e+13, 1.347004e+13, 2.842058e+12]
np.testing.assert_allclose(rate, test1, 1e-06)
"""Module to run chemical kintetics library."""
from flamespeed import chemkin
# =====================
# Elementary reactions
# =====================
# Specie concentrations
x = [0.5, 0, 0, 2, 0, 1]
# Import reaction data
a = chemkin.ReactionRate()
a.read_XML('./flamespeed/data/rxns_units.xml',
verify_integrity=False,
convert_units=True)
print(a)
# Set temperature
a.set_temp(900)
# Progress rate
r = a.get_reaction_rate(x)
print("\nReaction rate:")
print(r)
# Set temperature
a.set_temp(2500)
# Progress rate
r = a.get_reaction_rate(x)
def test_reaction_rate__results_03():
"""Test reaction rate values."""
rc = chemkin.ReactionRate()
rate = rc.read_XML('./data/rxns_hw5.xml').set_temp(1500).get_reaction_rate(np.array([0, 0, 0, 0, 0]))
test1 = np.array([0, 0, 0, 0, 0])
np.testing.assert_allclose(rate, test1, 1e-06)
def test_reaction_rate_results_02():
"""Test reaction rate values."""
rc = chemkin.ReactionRate()
rate = rc.read_XML('./data/rxns_hw5.xml').set_temp(1500).get_reaction_rate(np.array([2.0, 1.0, 0.5, 1.0, 1.0]))
test1 = np.array([ -2.811803e+08, -2.856604e+08, 5.668407e+08, 4.480138e+06, -4.480138e+06])
np.testing.assert_allclose(rate, test1, 1e-06)
def test_reaction_rate_results_01():
"""Test reaction rate values."""
rc = chemkin.ReactionRate()
rate = rc.read_XML('./data/rxns_hw5.xml').set_temp(750).get_reaction_rate(np.array([2.0, 1.0, 0.5, 1.0, 1.0]))
test1 = np.array([-3608685.749817, -5615332.353438, 9224018.103256, 2006646.603621, -2006646.603621])
np.testing.assert_allclose(rate, test1, 1e-06)
