def validate_on_mechanism(mech, temperature, pressure, tau, do_rhs, do_jac):
xml = join(test_mech_directory, mech + '.xml')
T = temperature
Tin = T + 1000.
p = pressure
r = ChemicalMechanismSpec(xml, 'gas').griffon
gas = Solution(xml)
ns = gas.n_species
y = np.ones(ns) # equal masses in the reactor
gas.TPY = T, p, y
y = np.copy(gas.Y)
xin = np.ones(ns) # equal moles in the feed
gas.TPX = Tin, p, xin
yin = np.copy(gas.Y)
state = hstack((T, y[:-1]))
rhsCN = rhs_cantera(p, T, y, Tin, yin, tau, gas)
rhsGR = np.empty(ns)
r.reactor_rhs_isobaric(state, p, Tin, yin, tau, 0, 0, 0, 0, 0, 0, True, rhsGR)
if do_rhs:
return max(abs(rhsGR - rhsCN) / (abs(rhsCN) + 1.)) < 1.e-4
if do_jac:
jacGR = np.empty(ns * ns)
r.reactor_jac_isobaric(state, p, Tin, yin, tau, 0, 0, 0, 0, 0, 0, True, 0, 0, rhsGR, jacGR)
jacGR = jacGR.reshape((ns, ns), order='F')
dT = 1.e-6
dY = 1.e-6
jacFD = np.empty((ns, ns))
rhsGR1, rhsGR2 = np.empty(ns), np.empty(ns)
state_m = hstack((T - dT, y[:-1]))
state_p = hstack((T + dT, y[:-1]))
r.reactor_rhs_isobaric(state_m, p, Tin, yin, tau, 0, 0, 0, 0, 0, 0, True, rhsGR1)
r.reactor_rhs_isobaric(state_p, p, Tin, yin, tau, 0, 0, 0, 0, 0, 0, True, rhsGR2)
jacFD[:, 0] = (- rhsGR1 + rhsGR2) / (2. * dT)
for i in range(ns - 1):
y_m1, y_p1 = np.copy(y), np.copy(y)
y_m1[i] += - dY
y_m1[-1] -= - dY
y_p1[i] += dY
y_p1[-1] -= dY
state_m = hstack((T, y_m1[:-1]))
state_p = hstack((T, y_p1[:-1]))
r.reactor_rhs_isobaric(state_m, p, Tin, yin, tau, 0, 0, 0, 0, 0, 0, True, rhsGR1)
r.reactor_rhs_isobaric(state_p, p, Tin, yin, tau, 0, 0, 0, 0, 0, 0, True, rhsGR2)
jacFD[:, 1 + i] = (- rhsGR1 + rhsGR2) / (2. * dY)
pass_jac = max(abs(jacGR - jacFD) / (abs(jacGR) + 1.)) < 1.e-2
return pass_jac
def validate_on_mechanism(mech, temperature, pressure, tau, do_rhs, do_jac):
xml = join(test_mech_directory, mech + '.xml')
T = temperature
Tin = T + 1000.
p = pressure
r = ChemicalMechanismSpec(xml, 'gas').griffon
gas = Solution(xml)
ns = gas.n_species
y = np.ones(ns) # equal masses in the reactor
gas.TPY = T, p, y
y = np.copy(gas.Y)
rho = gas.density_mass
xin = np.ones(ns) # equal moles in the feed
gas.TPX = Tin, p, xin
yin = np.copy(gas.Y)
rhoin = gas.density_mass
state = hstack((rho, T, y[:-1]))
rhsGRChemOnly = np.zeros(ns + 1)
r.reactor_rhs_isochoric(state, rhoin, Tin, yin, tau, 0, 0, 0, 0, 0, 0,
False, rhsGRChemOnly)
rhsCN = rhs_cantera(p, T, y, rhoin, Tin, yin, tau, gas, rhsGRChemOnly)
rhsGR = np.empty(ns + 1)
r.reactor_rhs_isochoric(state, rhoin, Tin, yin, tau, 0, 0, 0, 0, 0, 0,
True, rhsGR)
if do_rhs:
return max(abs(rhsGR - rhsCN) /
(abs(rhsCN) + 1.)) < 100. * sqrt(np.finfo(float).eps)
if do_jac:
jacGR = np.empty((ns + 1) * (ns + 1))
r.reactor_jac_isochoric(state, rhoin, Tin, yin, tau, 0, 0, 0, 0, 0, 0,
True, 0, rhsGR, jacGR)
jacGR = jacGR.reshape((ns + 1, ns + 1), order='F')
drho = 1.e-6
dT = 1.e-6
dY = 1.e-6
jacFD = np.empty((ns + 1, ns + 1))
rhsGR1, rhsGR2 = np.empty(ns + 1), np.empty(ns + 1)
state_m = hstack((rho - drho, T, y[:-1]))
state_p = hstack((rho + drho, T, y[:-1]))
r.reactor_rhs_isochoric(state_m, rhoin, Tin, yin, tau, 0, 0, 0, 0, 0,
0, True, rhsGR1)
r.reactor_rhs_isochoric(state_p, rhoin, Tin, yin, tau, 0, 0, 0, 0, 0,
0, True, rhsGR2)
jacFD[:, 0] = (-rhsGR1 + rhsGR2) / (2. * drho)
state_m = hstack((rho, T - dT, y[:-1]))
state_p = hstack((rho, T + dT, y[:-1]))
r.reactor_rhs_isochoric(state_m, rhoin, Tin, yin, tau, 0, 0, 0, 0, 0,
0, True, rhsGR1)
r.reactor_rhs_isochoric(state_p, rhoin, Tin, yin, tau, 0, 0, 0, 0, 0,
0, True, rhsGR2)
jacFD[:, 1] = (-rhsGR1 + rhsGR2) / (2. * dT)
for i in range(ns - 1):
y_m1, y_p1 = np.copy(y), np.copy(y)
y_m1[i] += -dY
y_m1[-1] -= -dY
y_p1[i] += dY
y_p1[-1] -= dY
state_m = hstack((rho, T, y_m1[:-1]))
state_p = hstack((rho, T, y_p1[:-1]))
r.reactor_rhs_isochoric(state_m, rhoin, Tin, yin, tau, 0, 0, 0, 0,
0, 0, True, rhsGR1)
r.reactor_rhs_isochoric(state_p, rhoin, Tin, yin, tau, 0, 0, 0, 0,
0, 0, True, rhsGR2)
jacFD[:, 2 + i] = (-rhsGR1 + rhsGR2) / (2. * dY)
return max(abs(jacGR - jacFD) / (abs(jacGR) + 1.)) < 1.e-4