def test_rate_type_exists():
reaction_properties = {
'equation': 'H + O2 [=] OH + O',
'id': 'reaction01',
'products': {
'O': '1',
'OH': '1'
},
'rate_params': {
'A': 3520000.0,
'E': 71400.0,
'b': -0.7
},
'rate_type': '',
'reactants': {
'H': '1',
'O2': '1'
},
'reversible': 'no',
'type': ' Elementary'
}
try:
elementary_reaction = chemkin.ElementaryReaction(reaction_properties)
except ValueError as err:
assert (type(err) == ValueError)
def test_for_reversible():
reaction_properties = {
'equation': 'H + O2 [=] OH + O',
'id': 'reaction01',
'products': {
'O': '1',
'OH': '1'
},
'rate_params': {
'A': 3520000.0,
'E': 71400.0,
'b': -0.7
},
'rate_type': 'Arrhenius',
'reactants': {
'H': '1',
'O2': '1'
},
'reversible': 'yes',
'type': ' Elementary'
}
try:
elementary_reaction = chemkin.ElementaryReaction(reaction_properties)
except NotImplementedError as err:
assert (type(err) == NotImplementedError)
def test_calculate_arr_coeff():
reaction_properties = {
'equation': 'H + O2 [=] OH + O',
'id': 'reaction01',
'products': {
'O': '1',
'OH': '1'
},
'rate_params': {
'A': 3520000.0,
'E': 71400.0,
'b': -0.7
},
'rate_type': 'Arrhenius',
'reactants': {
'H': '1',
'O2': '1'
},
'reversible': 'no',
'type': ' Elementary'
}
elementary_reaction = chemkin.ElementaryReaction(reaction_properties)
assert elementary_reaction.calculate_rate_coefficient(
1000) == 5.2102032610668552
def test_get_products():
reaction_properties = {
'equation': 'H + O2 [=] OH + O',
'id': 'reaction01',
'products': {
'O': '1',
'OH': '1'
},
'rate_params': {
'A': 3520000.0,
'E': 71400.0,
'b': -0.7
},
'rate_type': 'Arrhenius',
'reactants': {
'H': '1',
'O2': '1'
},
'reversible': 'no',
'type': ' Elementary'
}
elementary_reaction = chemkin.ElementaryReaction(reaction_properties)
assert elementary_reaction.get_products() == {'O': '1', 'OH': '1'}