def test_ODE_solver_solve():
"""
Tests ODE solver solve() method.
"""
Ti = [1500]
xi = [2., 1., .5, 1., 1., 1., .5,
1.] # specie concentrations 'rxns_reversible.xml'
xml_parser = XmlParser(pckg_xml_path('rxns_reversible'))
parsed_data_list = xml_parser.parsed_data_list(Ti)
for parsed_data in parsed_data_list:
species = parsed_data['species']
ki = parsed_data['ki']
sys_vi_p = parsed_data['sys_vi_p']
sys_vi_dp = parsed_data['sys_vi_dp']
T = parsed_data['T']
b_ki = parsed_data['b_ki']
rxn = ElementaryRxn(ki, b_ki, xi, sys_vi_p, sys_vi_dp)
my_solver = ODE_int_solver(T, rxn)
time_int = time_steps = np.linspace(0, 100, 101)
s, t_c, t_o = my_solver.solve(time_int)
error_msg1 = "The dimensions of input do not match output"
assert s.shape == (len(s), len(xi)), error_msg1
assert len(t_c) == len(ki) and len(t_c) == len(b_ki), error_msg1
def test_print_normal_irreversible():
Ti = [2500]
xi = [2.0, 1.0, 0.5, 1.0, 1.0] # specie concentrations for 'rxns_hw5.xml'
xml_parser = XmlParser(pckg_xml_path('rxns_hw5'))
parsed_data_list = xml_parser.parsed_data_list(Ti)
test_flag = summary.print_reaction_rate(parsed_data_list, xi)
assert test_flag == 0
def test_ODE_solver_functionality():
"""
Test basic ODE solver functionality.
"""
Ti = [1500]
xi = [2., 1., .5, 1., 1., 1., .5,
1.] # specie concentrations 'rxns_reversible.xml'
xml_parser = XmlParser(pckg_xml_path('rxns_reversible'))
parsed_data_list = xml_parser.parsed_data_list(Ti)
#print(parsed_data_list)
for parsed_data in parsed_data_list:
species = parsed_data['species']
#print(species)
ki = parsed_data['ki']
sys_vi_p = parsed_data['sys_vi_p']
sys_vi_dp = parsed_data['sys_vi_dp']
T = parsed_data['T']
b_ki = parsed_data['b_ki']
rxn = ElementaryRxn(ki, b_ki, xi, sys_vi_p, sys_vi_dp)
my_solver = ODE_int_solver(T, rxn)
error_msg = "Solver is not initiating properly"
assert my_solver != None and isinstance(my_solver,
ODE_int_solver), error_msg
def test_get_backward_coefs_normal():
Ti = [750, 1500]
xml_parser = XmlParser(pckg_xml_path('rxns_reversible'))
parsed_data_list = xml_parser.parsed_data_list(
Ti) # calling Thermo().get_backward_coefs()
assert parsed_data_list[0]['T'] == 750
assert parsed_data_list[1]['T'] == 1500
def test_plot_time_to_equilibrium_normal():
Ti = [2500]
xi = [2., 1., .5, 1., 1., 1., .5,
1.] # specie concentrations 'rxns_reversible.xml'
xml_parser = XmlParser(pckg_xml_path('rxns_reversible'))
parsed_data_list = xml_parser.parsed_data_list(Ti)
test_flag = summary.plot_time_to_equilibrium(parsed_data_list, xi)
assert test_flag == 0
def test_plot_species_concentration_abnormal():
Ti = [10]
xi = [2., 1., .5, 1., 1., 1., .5,
1.] # specie concentrations 'rxns_reversible.xml'
xml_parser = XmlParser(pckg_xml_path('rxns_reversible'))
parsed_data_list = xml_parser.parsed_data_list(Ti)
test_flag = summary.plot_species_concentration(parsed_data_list, xi)
assert test_flag == 1
def test_print_abnormal_reversible():
Ti = [10000]
xi = [2., 1., .5, 1., 1., 1., .5,
1.] # specie concentrations 'rxns_reversible.xml'
xml_parser = XmlParser(pckg_xml_path('rxns_reversible'))
parsed_data_list = xml_parser.parsed_data_list(Ti)
test_flag = summary.print_reaction_rate(parsed_data_list, xi)
assert test_flag == 1
#####################################################
# Additional Feature of the chemkin library
# 1. Solving the evolution of species concentration
# 2. Visualizing the solver's results
#####################################################
from chemkin import pckg_xml_path
from chemkin.preprocessing.parse_xml import XmlParser
from chemkin.viz import summary
Ti = [900, 2500]
xi = [2., 1., .5, 1., 1., 1., .5, 1.] # specie concentrations
xml_parser = XmlParser(pckg_xml_path('rxns_reversible'))
parsed_data_list = xml_parser.parsed_data_list(Ti)
# Print the species concentration
summary.print_species_concentration(parsed_data_list, xi, end_t=1e-12)
# Plot the species concentration
summary.plot_species_concentration(parsed_data_list, xi, end_t=1e-12)
# Print the time to equilibrium of all reactions
summary.print_time_to_equilibrium(parsed_data_list, xi)
# Plot the time to equilibrium of all reactions
summary.plot_time_to_equilibrium(parsed_data_list, xi)
def test_get_backward_coefs_low_range_err():
Ti = [100]
xml_parser = XmlParser(pckg_xml_path('rxns_reversible'))
parsed_data_list = xml_parser.parsed_data_list(
Ti) # calling Thermo().get_backward_coefs()
assert parsed_data_list[0]['b_ki'] == 'Not Defined'
