def test_rsystem_build_from_xml_fail():
try:
concs = np.array([1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0])
rsystem = ck.ReactionSystem(1500, 8.314, path2 + 'nasa.sqlite')
rsystem.buildFromXml(path + "rxns_reversible.xml", concs)
except ValueError as err:
assert (type(err) == ValueError)
def test_system_progress_rates():
concs = np.array([2.0, 1.0, 0.5, 1.0, 1.0])
rsystem = ck.ReactionSystem(1500, 8.314, path2 + 'nasa.sqlite')
rsystem.buildFromXml(path + "rxns_short_2.xml", concs)
assert (np.allclose(
rsystem.getProgressRate(),
np.array([2.81117621e+08, 5.00000000e+03, 4.48493847e+06])))
def test_system_update_coeff():
concs = np.array([2.0, 1.0, 0.5, 1.0, 1.0])
rsystem = ck.ReactionSystem(1500, 8.314, path2 + 'nasa.sqlite')
rsystem.buildFromXml(path + "rxns_short_2.xml", concs)
rsystem.reactionList[2].updateCoeff(type="modifiedArrhenius",
A=100000000.0,
b=0.5,
E=50000.0)
assert (rsystem.reactionList[2].k == rsystem.reactionList[0].k)
def test_equilibrium_1():
T = 900
R = 8.314
concs = np.array([0.5, 0, 0, 2, 0, 1, 0, 0])
rsystem = ck.ReactionSystem(T, R, "tests/data/db/nasa.sqlite")
rsystem.buildFromXml("tests/data/xml/rxns_reversible.xml", concs)
s = sim.Simulator(rsystem, 0.1)
s.solveODE()
assert (s.check_equilibrium(5, 0.99) == True)
def test_rsystem_reaction_rates():
concs = np.array([1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0])
rsystem = ck.ReactionSystem(1500, 8.314, path2 + 'nasa.sqlite')
rsystem.buildFromXml(path + "rxns_reversible.xml", concs)
assert (np.allclose(
rsystem.getReactionRate(),
np.array([
6.22261584e+14, -7.10493349e+14, -7.28739230e+14, 2.97882825e+13,
1.35132846e+14, 8.16829127e+14, -1.06193909e+14, -5.85853515e+13
])))
def test_system_reaction_rates():
concs = np.array([2.0, 1.0, 0.5, 1.0, 1.0])
rsystem = ck.ReactionSystem(1500, 8.314, path2 + 'nasa.sqlite')
rsystem.buildFromXml(path + "rxns_short_2.xml", concs)
assert (np.allclose(
rsystem.getReactionRate(),
np.array([
-2.81117621e+08, -2.85597559e+08, 5.66715180e+08, 4.47993847e+06,
-4.47993847e+06
])))
def test_solve_ODE():
T = 900
R = 8.314
concs = np.array([0.5, 0, 0, 2, 0, 1, 0, 0])
rsystem = ck.ReactionSystem(T, R, "tests/data/db/nasa.sqlite")
rsystem.buildFromXml("tests/data/xml/rxns_reversible.xml", concs)
s = sim.Simulator(rsystem, 0.05)
try:
s.solveODE()
except ValueError as err:
assert (type(err) == ValueError)
def test_system_rebuild():
concs = np.array([2.0, 1.0, 0.5, 1.0, 1.0])
rsystem = ck.ReactionSystem(1500, 8.314, path2 + 'nasa.sqlite')
rsystem.buildFromXml(path + "rxns_short_2.xml", concs)
rsystem.reactionList[2].updateCoeff(type="modifiedArrhenius",
A=100000000.0,
b=0.5,
E=50000.0)
rsystem.buildFromList(rsystem.reactionList, rsystem.species, concs)
print(rsystem)
assert (len(rsystem) == 3)
assert (np.allclose(
rsystem.getProgressRate(),
np.array([2.81117621e+08, 5.00000000e+03, 7.02794052e+07])))
from chemkin_g10 import chemkin as ck
import numpy as np
T = 2500.0
R = 8.314
concs = np.array([0.5, 0, 0, 2, 0, 1, 0, 0])
rsystem = ck.ReactionSystem(T, R, "../tests/data/db/nasa.sqlite")
rsystem.buildFromXml("../tests/data/xml/rxns_reversible.xml", concs)
print("Reaction rate: \n", rsystem.getReactionRate(), "\n")
print("System info: \n", rsystem, "\n")
T = 900.0
rsystem = ck.ReactionSystem(T, R, "../tests/data/db/nasa.sqlite")
rsystem.buildFromXml("../tests/data/xml/rxns_reversible.xml", concs)
print("Reaction rate: \n", rsystem.getReactionRate(), "\n")
print("System info: \n", rsystem, "\n")
def test_rsystem_build_from_xml():
concs = np.array([1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0])
rsystem = ck.ReactionSystem(1500, 8.314, path2 + 'nasa.sqlite')
rsystem.buildFromXml(path + "rxns_reversible.xml", concs)
assert (len(rsystem) == 11)
def test_system_update_reaction():
concs = np.array([2.0, 1.0, 0.5, 1.0, 1.0])
rsystem = ck.ReactionSystem(1500, 8.314, path2 + 'nasa.sqlite')
rsystem.buildFromXml(path + "rxns_short_2.xml", concs)
rsystem.reactionList[2].updateReaction(reversible='yes')
assert (rsystem.reactionList[2].reactMeta['reversible'] == 'yes')
def test_system_build_from_xml():
concs = np.array([2.0, 1.0, 0.5, 1.0, 1.0])
rsystem = ck.ReactionSystem(1500, 8.314, path2 + 'nasa.sqlite')
rsystem.buildFromXml(path + "rxns_short_2.xml", concs)
assert (len(rsystem) == 3)
