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
def validate_on_mechanism(mech,
temperature,
pressure,
test_rhs=True,
test_jac=True):
xml = join(test_mech_directory, mech + '.xml')
r = ChemicalMechanismSpec(xml, 'gas').griffon
gas = Solution(xml)
ns = gas.n_species
T = temperature
p = pressure
gas.TPX = T, p, ones(ns)
y = gas.Y
rho = gas.density_mass
state = hstack((rho, T, y[:-1]))
rhsGR = np.empty(ns + 1)
rhsGRTemporary = np.empty(ns + 1)
jacGR = np.empty((ns + 1) * (ns + 1))
r.reactor_rhs_isochoric(state, 0, 0, np.ndarray(1), 0, 0, 0, 0, 0, 0, 0,
False, rhsGR)
r.reactor_jac_isochoric(state, 0, 0, np.ndarray(1), 0, 0, 0, 0, 0, 0, 0,
False, 0, rhsGRTemporary, jacGR)
jacGR = jacGR.reshape((ns + 1, ns + 1), order='F')
def cantera_rhs(rho_arg, T_arg, Y_arg):
gas.TDY = T_arg, rho_arg, Y_arg
w = gas.net_production_rates * gas.molecular_weights
e = gas.standard_int_energies_RT * gas.T * gas_constant / gas.molecular_weights
cv = gas.cv_mass
rhs = zeros(ns + 1)
rhs[0] = 0.
rhs[1] = -sum(w * e) / (rho_arg * cv)
rhs[2:] = w[:-1] / rho
return rhs
rhsCN = cantera_rhs(rho, T, y)
if test_rhs:
pass_rhs = max(abs(rhsGR - rhsCN) /
(abs(rhsCN) + 1.)) < 100. * sqrt(np.finfo(float).eps)
if test_jac:
jacFD = zeros((ns + 1, ns + 1))
wm1 = zeros(ns + 1)
wp1 = zeros(ns + 1)
drho = 1.e-4
dT = 1.e-2
dY = 1.e-6
state_m = hstack((rho - drho, T, y[:-1]))
state_p = hstack((rho + drho, T, y[:-1]))
r.reactor_rhs_isochoric(state_m, 0, 0, np.ndarray(1), 0, 0, 0, 0, 0, 0,
0, False, wm1)
r.reactor_rhs_isochoric(state_p, 0, 0, np.ndarray(1), 0, 0, 0, 0, 0, 0,
0, False, wp1)
jacFD[:, 0] = (-wm1 + wp1) / (2. * drho)
state_m = hstack((rho, T - dT, y[:-1]))
state_p = hstack((rho, T + dT, y[:-1]))
r.reactor_rhs_isochoric(state_m, 0, 0, np.ndarray(1), 0, 0, 0, 0, 0, 0,
0, False, wm1)
r.reactor_rhs_isochoric(state_p, 0, 0, np.ndarray(1), 0, 0, 0, 0, 0, 0,
0, False, wp1)
jacFD[:, 1] = (-wm1 + wp1) / (2. * dT)
for i in range(ns - 1):
y_m1, y_p1 = copy(y), 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, 0, 0, np.ndarray(1), 0, 0, 0, 0,
0, 0, 0, False, wm1)
r.reactor_rhs_isochoric(state_p, 0, 0, np.ndarray(1), 0, 0, 0, 0,
0, 0, 0, False, wp1)
jacFD[:, 2 + i] = (-wm1 + wp1) / (2. * dY)
gas.TDY = T, rho, y
cv = gas.cv_mass
cvi = gas.standard_cp_R * gas_constant / gas.molecular_weights
w = gas.net_production_rates * gas.molecular_weights
e = gas.standard_int_energies_RT * gas.T * gas_constant / gas.molecular_weights
gas.TDY = T + dT, rho, y
wp = gas.net_production_rates * gas.molecular_weights
cvp = gas.cv_mass
gas.TDY = T - dT, rho, y
wm = gas.net_production_rates * gas.molecular_weights
cvm = gas.cv_mass
wsensT = (wp - wm) / (2. * dT)
cvsensT = (cvp - cvm) / (2. * dT)
jacFD11 = np.copy(jacFD[1, 1])
jacSemiFD11 = -1. / cv * (1. / rho * (sum(wsensT * e) + sum(cvi * w)) +
cvsensT * rhsGR[1])
pass_jac = max(abs(jacGR - jacFD) / (abs(jacGR) + 1.)) < 1.e-4
if test_rhs:
return pass_rhs
if test_jac:
if not pass_jac:
print(jacGR[1, 1])
print(jacSemiFD11)
print(jacFD11)
print(abs(jacGR - jacFD) / (abs(jacGR) + 1.))
return pass_jac