def test_badparse_negative_A_arr():
"""Ensures ChemKinError raised when A coefficient for one of the
reactions is negative.
"""
xml = XmlParser(pckg_xml_path('rxns_neg_A_2'))
try:
rxns = xml.load()
except ChemKinError as err:
assert type(err) == ChemKinError
assert str(err).find(
'A coeff < 0 in reaction with id = reaction02') != -1
def test_parse_reactants_products():
"""Ensures reactants and products parsed correctly."""
xml = XmlParser(pckg_xml_path('rxns_ideal.xml'))
species, rxns = xml.load()
err_msg = 'reactants not parsed correctly.'
assert rxns[0].reactants == {'H': 1, 'O2': 1}, err_msg
assert rxns[1].reactants == {'H2': 1, 'O': 1}, err_msg
err_msg = 'products not parsed correctly.'
assert rxns[0].products == {'OH': 1, 'O': 1}, err_msg
assert rxns[1].products == {'OH': 1, 'H': 1}, err_msg
def test_rxndata_equation():
"""Ensures equation representation of RxnData is correct."""
xml = XmlParser(pckg_xml_path('rxns_ideal.xml'))
species, rxns = xml.load()
err_msg = 'equation() method result different than expected.'
expected_0 = 'H + O2 [=] O + OH'
print(rxns[0].equation())
assert rxns[0].equation() == expected_0, err_msg
err_msg = 'equation() method result different than expected.'
expected_1 = 'H2 + O [=] H + OH'
assert rxns[1].equation() == expected_1, err_msg
def test_parse_rxn_coeff():
"""Ensures reaction coefficients are what we expect them to be."""
xml = XmlParser(pckg_xml_path('rxns.xml'))
species, rxns = xml.load()
rxn1_coeff = rxns[0].rate_coeff
rxn2_coeff = rxns[1].rate_coeff
rxn3_coeff = rxns[2].rate_coeff
# reaction01
assert rxn1_coeff[0] == approx(3.52e+10)
assert rxn1_coeff[1] == approx(7.14e+04)
# reaction02
assert rxn2_coeff[0] == approx(5.06e-2)
assert rxn2_coeff[1] == approx(2.7)
assert rxn2_coeff[2] == approx(2.63e+04)
# reaction03
assert rxn3_coeff == approx(1.0e+03)
def test_parse_basic_functionality():
"""Ensures number of reactions returned is correct and that attributes
of the <reaction> element in the XML file are parsed correctly.
"""
xml = XmlParser(pckg_xml_path('rxns_ideal.xml'))
species, rxns = xml.load()
# Correct number of reactions returned.
err_msg = 'Expected 2 reactions but received {}.'.format(len(rxns))
assert len(rxns) == 2, err_msg
# Attributes of <reaction> element parsed properly.
err_msg = 'reversible attribute not parsed properly.'
assert rxns[0].reversible == False, err_msg
assert rxns[1].reversible == False, err_msg
err_msg = 'rxn_id attribute not parsed properly.'
assert rxns[0].rxn_id == 'reaction01', err_msg
assert rxns[1].rxn_id == 'reaction02', err_msg
err_msg = 'type attribute not parsed properly.'
assert rxns[0].type == RxnType.Elementary, err_msg
assert rxns[1].type == RxnType.Elementary, err_msg