research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

[Python] Add setters for InterfaceReaction properties

Browse source
This commit is contained in:
Ray Speth 2015-05-04 19:54:21 -04:00
parent 4022e408af
commit dd62e6061e
3 changed files with 42 additions and 13 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

1
interfaces/cython/cantera/_cantera.pxd
View file

@ -310,6 +310,7 @@ cdef extern from "cantera/kinetics/Reaction.h" namespace "Cantera":
CxxChebyshevRate rate
cdef cppclass CxxCoverageDependency "Cantera::CoverageDependency":
CxxCoverageDependency(double, double, double)
double a
double E
double m

28
interfaces/cython/cantera/reaction.pyx
View file

@ -399,17 +399,6 @@ cdef class ChebyshevReaction(Reaction):
r.rate = CxxChebyshevRate(Tmin, Tmax, Pmin, Pmax, data)
cdef class CoverageDependency:
cdef public double a
cdef public double m
cdef public double E
def __init__(self, a, m, E):
self.a = a
self.m = m
self.E = E
cdef class InterfaceReaction(ElementaryReaction):
reaction_type = INTERFACE_RXN
@ -419,19 +408,32 @@ cdef class InterfaceReaction(ElementaryReaction):
deps = {}
cdef pair[string,CxxCoverageDependency] item
for item in r.coverage_deps:
deps[pystr(item.first)] = CoverageDependency(
item.second.a, item.second.m, item.second.E * gas_constant)
deps[pystr(item.first)] = (item.second.a, item.second.m,
item.second.E * gas_constant)
return deps
def __set__(self, deps):
cdef CxxInterfaceReaction* r = <CxxInterfaceReaction*>self.reaction
r.coverage_deps.clear()
cdef str species
for species, D in deps.items():
r.coverage_deps[stringify(species)] = CxxCoverageDependency(
D[0], D[2] / gas_constant, D[1])
property is_sticking_coefficient:
def __get__(self):
cdef CxxInterfaceReaction* r = <CxxInterfaceReaction*>self.reaction
return r.is_sticking_coefficient
def __set__(self, stick):
cdef CxxInterfaceReaction* r = <CxxInterfaceReaction*>self.reaction
r.is_sticking_coefficient = stick
property sticking_species:
def __get__(self):
cdef CxxInterfaceReaction* r = <CxxInterfaceReaction*>self.reaction
return pystr(r.sticking_species)
def __set__(self, species):
cdef CxxInterfaceReaction* r = <CxxInterfaceReaction*>self.reaction
r.sticking_species = stringify(species)
cdef Reaction wrapReaction(shared_ptr[CxxReaction] reaction):

26
interfaces/cython/cantera/test/test_kinetics.py
View file

@ -743,3 +743,29 @@ class TestReaction(utilities.CanteraTest):
gas1.forward_rate_constants[4])
self.assertNear(gas2.net_rates_of_progress[0],
gas1.net_rates_of_progress[4])
def test_interface(self):
surf_species = ct.Species.listFromFile('ptcombust.xml')
gas = ct.Solution('ptcombust.xml', 'gas')
surf1 = ct.Interface('ptcombust.xml', 'Pt_surf', [gas])
r1 = ct.InterfaceReaction()
r1.reactants = 'H(S):2'
r1.products = 'H2:1, PT(S):2'
r1.rate = ct.Arrhenius(3.7e20, 0, 67.4e6)
r1.coverage_deps = {'H(S)': (0, 0, -6e6)}
self.assertNear(r1.coverage_deps['H(S)'][2], -6e6)
surf2 = ct.Interface(thermo='Surface', species=surf_species,
kinetics='interface', reactions=[r1], phases=[gas])
surf2.site_density = surf1.site_density
surf1.coverages = surf2.coverages = 'PT(S):0.7, H(S):0.3'
gas.TP = surf2.TP = surf1.TP
for T in [300, 500, 1500]:
gas.TP = surf1.TP = surf2.TP = T, 5*ct.one_atm
self.assertNear(surf1.forward_rate_constants[1],
surf2.forward_rate_constants[0])
self.assertNear(surf1.net_rates_of_progress[1],
surf2.net_rates_of_progress[0])