[Python/Examples] Update examples to use SolutionArray

interfaces/cython/cantera/examples/reactors/custom.py

@@ -52,25 +52,21 @@ def __call__(self, t, y):
 # Integrate the equations, keeping T(t) and Y(k,t)
 t_end = 1e-3
 t_out = [0.0]
-T_out = [gas.T]
-Y_out = [gas.Y]
+states = ct.SolutionArray(gas, 1)
 dt = 1e-5
 while solver.successful() and solver.t < t_end:
     solver.integrate(solver.t + dt)
     t_out.append(solver.t)
-    T_out.append(gas.T)
-    Y_out.append(gas.Y)
-
-Y_out = np.array(Y_out).T
+    states.append(gas.state)
 
 # Plot the results
 try:
     import matplotlib.pyplot as plt
-    L1 = plt.plot(t_out, T_out, color='r', label='T', lw=2)
+    L1 = plt.plot(t_out, states.T, color='r', label='T', lw=2)
     plt.xlabel('time (s)')
     plt.ylabel('Temperature (K)')
     plt.twinx()
-    L2 = plt.plot(t_out, Y_out[gas.species_index('OH')], label='OH', lw=2)
+    L2 = plt.plot(t_out, states.Y[:,gas.species_index('OH')], label='OH', lw=2)
     plt.ylabel('Mass Fraction')
     plt.legend(L1+L2, [line.get_label() for line in L1+L2], loc='lower right')
     plt.show()

interfaces/cython/cantera/examples/reactors/ic_engine.py

@@ -105,20 +105,16 @@ def piston_speed(t):
 sim = ct.ReactorNet([r])
 
 # set up output data arrays
+states = ct.SolutionArray(r.thermo)
 t_sim = sim_n_revolutions / f
 t = (np.arange(sim_n_timesteps) + 1) / sim_n_timesteps * t_sim
-p = np.zeros_like(t)
 V = np.zeros_like(t)
-T = np.zeros_like(t)
-s = np.zeros_like(t)
 m = np.zeros_like(t)
 test = np.zeros_like(t)
 mdot_in = np.zeros_like(t)
 mdot_out = np.zeros_like(t)
-MW = np.zeros_like(t)
 d_W_v_d_t = np.zeros_like(t)
 heat_release_rate = np.zeros_like(t)
-species_X = np.zeros((t.size, gas.n_species))
 
 # set parameters for the automatic time step refinement
 n_last_refinement = -np.inf  # for initialization only
@@ -158,15 +154,11 @@ def piston_speed(t):
         sim.set_max_time_step(1e-5)
 
     # write output data
-    p[n1] = r.thermo.P
+    states.append(r.thermo.state)
     V[n1] = r.volume
-    T[n1] = r.T
-    s[n1] = r.thermo.s
     m[n1] = r.mass
     mdot_in[n1] = inlet_valve.mdot(0)
     mdot_out[n1] = outlet_valve.mdot(0)
-    MW[n1] = r.thermo.mean_molecular_weight
-    species_X[n1] = r.thermo.X
     d_W_v_d_t[n1] = - (r.thermo.P - ambient_air.thermo.P) * A_piston * \
         piston_speed(t_i)
     heat_release_rate[n1] = - r.volume * ct.gas_constant * r.T * \
@@ -183,12 +175,12 @@ def piston_speed(t):
 plt.figure()
 plt.clf()
 plt.subplot(211)
-plt.plot(t, p / 1.e5)
+plt.plot(t, states.P / 1.e5)
 plt.ylabel('$p$ [bar]')
 plt.xlabel('$\phi$ [deg]')
 plt.xticks(plt.xticks()[0], [])
 plt.subplot(212)
-plt.plot(t, T)
+plt.plot(t, states.T)
 plt.ylabel('$T$ [K]')
 plt.xlabel('$\phi$ [deg]')
 plt.xticks(plt.xticks()[0], crank_angle(plt.xticks()[0]) * 180 / np.pi,
@@ -199,7 +191,7 @@ def piston_speed(t):
 # p-V diagram
 plt.figure()
 plt.clf()
-plt.plot(V[t > 0.04] * 1000, p[t > 0.04] / 1.e5)
+plt.plot(V[t > 0.04] * 1000, states.P[t > 0.04] / 1.e5)
 plt.xlabel('$V$ [l]')
 plt.ylabel('$p$ [bar]')
 plt.show()
@@ -208,7 +200,7 @@ def piston_speed(t):
 # T-S diagram
 plt.figure()
 plt.clf()
-plt.plot(m[t > 0.04] * s[t > 0.04], T[t > 0.04])
+plt.plot(m[t > 0.04] * states.s[t > 0.04], states.T[t > 0.04])
 plt.xlabel('$S$ [J/K]')
 plt.ylabel('$T$ [K]')
 plt.show()
@@ -231,10 +223,10 @@ def piston_speed(t):
 # gas composition
 plt.figure()
 plt.clf()
-plt.plot(t, species_X[:, gas.species_index('O2')], label='O2')
-plt.plot(t, species_X[:, gas.species_index('CO2')], label='CO2')
-plt.plot(t, species_X[:, gas.species_index('CO')], label='CO')
-plt.plot(t, species_X[:, gas.species_index('C3H8')] * 10, label='C3H8 x10')
+plt.plot(t, states.X[:, gas.species_index('O2')], label='O2')
+plt.plot(t, states.X[:, gas.species_index('CO2')], label='CO2')
+plt.plot(t, states.X[:, gas.species_index('CO')], label='CO')
+plt.plot(t, states.X[:, gas.species_index('C3H8')] * 10, label='C3H8 x10')
 plt.legend(loc=0)
 plt.ylabel('$X_i$ [-]')
 plt.xlabel('$\phi$ [deg]')
@@ -252,7 +244,8 @@ def piston_speed(t):
 Q = trapz(heat_release_rate, t)
 W = trapz(d_W_v_d_t, t)
 eta = W / Q
-CO_emission = trapz(MW * mdot_out * species_X[:, gas.species_index('CO')], t) \
+MW = states.mean_molecular_weight
+CO_emission = trapz(MW * mdot_out * states.X[:, gas.species_index('CO')], t) \
     / trapz(MW * mdot_out, t)
 print('Heat release rate per cylinder (estimate):\t' +
       format(Q / t_sim / 1000., ' 2.1f') + ' kW')

interfaces/cython/cantera/examples/reactors/pfr.py

@@ -54,17 +54,14 @@
 t1 = (np.arange(n_steps) + 1) * dt
 z1 = np.zeros_like(t1)
 u1 = np.zeros_like(t1)
-T1 = np.zeros_like(t1)
-X_H2_1 = np.zeros_like(t1)
+states1 = ct.SolutionArray(r1.thermo)
 for n1, t_i in enumerate(t1):
     # perform time integration
     sim1.advance(t_i)
     # compute velocity and transform into space
     u1[n1] = mass_flow_rate1 / area / r1.thermo.density
     z1[n1] = z1[n1 - 1] + u1[n1] * dt
-    # write output data
-    T1[n1] = r1.T
-    X_H2_1[n1] = r1.thermo['H2'].X
+    states1.append(r1.thermo.state)
 #####################################################################
 
 
@@ -115,10 +112,9 @@
 # define time, space, and other information vectors
 z2 = (np.arange(n_steps) + 1) * dz
 t_r2 = np.zeros_like(z2)  # residence time in each reactor
-t2 = np.zeros_like(z2)
 u2 = np.zeros_like(z2)
-T2 = np.zeros_like(z2)
-X_H2_2 = np.zeros_like(z2)
+t2 = np.zeros_like(z2)
+states2 = ct.SolutionArray(r2.thermo)
 # iterate through the PFR cells
 for n in range(n_steps):
     # Set the state of the reservoir to match that of the previous reactor
@@ -132,8 +128,7 @@
     t_r2[n] = r2.mass / mass_flow_rate2  # residence time in this reactor
     t2[n] = np.sum(t_r2)
     # write output data
-    T2[n] = r2.T
-    X_H2_2[n] = r2.thermo['H2'].X
+    states2.append(r2.thermo.state)
 
 #####################################################################
 
@@ -145,17 +140,17 @@
 import matplotlib.pyplot as plt
 
 plt.figure()
-plt.plot(z1, T1, label='Lagrangian Particle')
-plt.plot(z2, T2, label='Reactor Chain')
+plt.plot(z1, states1.T, label='Lagrangian Particle')
+plt.plot(z2, states2.T, label='Reactor Chain')
 plt.xlabel('$z$ [m]')
 plt.ylabel('$T$ [K]')
 plt.legend(loc=0)
 plt.show()
 plt.savefig('pfr_T_z.png')
 
 plt.figure()
-plt.plot(t1, X_H2_1, label='Lagrangian Particle')
-plt.plot(t2, X_H2_2, label='Reactor Chain')
+plt.plot(t1, states1.X[:, gas1.species_index('H2')], label='Lagrangian Particle')
+plt.plot(t2, states2.X[:, gas2.species_index('H2')], label='Reactor Chain')
 plt.xlabel('$t$ [s]')
 plt.ylabel('$X_{H_2}$ [-]')
 plt.legend(loc=0)

interfaces/cython/cantera/examples/reactors/piston.py

@@ -49,13 +49,11 @@ def v(t):
 net = ct.ReactorNet([r1, r2])
 
 tim = []
-t1 = []
-t2 = []
 v1 = []
 v2 = []
 v = []
-xco = []
-xh2 = []
+states1 = ct.SolutionArray(r1.thermo)
+states2 = ct.SolutionArray(r2.thermo)
 
 for n in range(200):
     time = (n+1)*0.001
@@ -65,32 +63,30 @@ def v(t):
                      r1.volume + r2.volume, r2.thermo['CO'].X[0]))
 
     tim.append(time * 1000)
-    t1.append(r1.T)
-    t2.append(r2.T)
+    states1.append(r1.thermo.state, v=r1.volume)
+    states2.append(r2.thermo.state)
     v1.append(r1.volume)
     v2.append(r2.volume)
     v.append(r1.volume + r2.volume)
-    xco.append(r2.thermo['CO'].X[0])
-    xh2.append(r1.thermo['H2'].X[0])
 
 
 # plot the results if matplotlib is installed.
 if '--plot' in sys.argv:
     import matplotlib.pyplot as plt
     plt.subplot(2,2,1)
-    plt.plot(tim,t1,'-',tim,t2,'r-')
+    plt.plot(tim, states1.T, '-', tim, states2.T, 'r-')
     plt.xlabel('Time (ms)')
     plt.ylabel('Temperature (K)')
     plt.subplot(2,2,2)
     plt.plot(tim,v1,'-',tim,v2,'r-',tim,v,'g-')
     plt.xlabel('Time (ms)')
     plt.ylabel('Volume (m3)')
     plt.subplot(2,2,3)
-    plt.plot(tim,xco)
+    plt.plot(tim, states2.X[:,states2.species_index('CO')])
     plt.xlabel('Time (ms)')
     plt.ylabel('CO Mole Fraction (right)')
     plt.subplot(2,2,4)
-    plt.plot(tim,xh2)
+    plt.plot(tim, states1.X[:,states1.species_index('H2')])
     plt.xlabel('Time (ms)')
     plt.ylabel('H2 Mole Fraction (left)')
     plt.tight_layout()

interfaces/cython/cantera/examples/reactors/reactor1.py

@@ -14,15 +14,14 @@
 sim = ct.ReactorNet([r])
 time = 0.0
 times = np.zeros(100)
-data = np.zeros((100,4))
+states = ct.SolutionArray(gri3, 100)
 
 print('%10s %10s %10s %14s' % ('t [s]','T [K]','P [Pa]','u [J/kg]'))
 for n in range(100):
     time += 1.e-5
     sim.advance(time)
     times[n] = time * 1e3  # time in ms
-    data[n,0] = r.T
-    data[n,1:] = r.thermo['OH','H','H2'].X
+    states[n].TDY = r.thermo.TDY
     print('%10.3e %10.3f %10.3f %14.6e' % (sim.time, r.T,
                                            r.thermo.P, r.thermo.u))
 
@@ -32,19 +31,19 @@
     import matplotlib.pyplot as plt
     plt.clf()
     plt.subplot(2, 2, 1)
-    plt.plot(times, data[:,0])
+    plt.plot(times, states.T)
     plt.xlabel('Time (ms)')
     plt.ylabel('Temperature (K)')
     plt.subplot(2, 2, 2)
-    plt.plot(times, data[:,1])
+    plt.plot(times, states.X[:,gri3.species_index('OH')])
     plt.xlabel('Time (ms)')
     plt.ylabel('OH Mole Fraction')
     plt.subplot(2, 2, 3)
-    plt.plot(times, data[:,2])
+    plt.plot(times, states.X[:,gri3.species_index('H')])
     plt.xlabel('Time (ms)')
     plt.ylabel('H Mole Fraction')
     plt.subplot(2, 2, 4)
-    plt.plot(times,data[:,3])
+    plt.plot(times, states.X[:,gri3.species_index('H2')])
     plt.xlabel('Time (ms)')
     plt.ylabel('H2 Mole Fraction')
     plt.tight_layout()

interfaces/cython/cantera/examples/reactors/reactor2.py

@@ -67,8 +67,8 @@
 csvfile = csv.writer(outfile)
 csvfile.writerow(['time (s)','T1 (K)','P1 (Bar)','V1 (m3)',
                   'T2 (K)','P2 (Bar)','V2 (m3)'])
-temp = np.zeros((n_steps, 2))
-pres = np.zeros((n_steps, 2))
+states1 = ct.SolutionArray(ar)
+states2 = ct.SolutionArray(gri3)
 vol = np.zeros((n_steps, 2))
 tm = np.zeros(n_steps)
 
@@ -77,11 +77,11 @@
     print(n, time, r2.T)
     sim.advance(time)
     tm[n] = time
-    temp[n,:] = r1.T, r2.T
-    pres[n,:] = 1.0e-5*r1.thermo.P, 1.0e-5*r2.thermo.P
+    states1.append(r1.thermo.state)
+    states2.append(r2.thermo.state)
     vol[n,:] = r1.volume, r2.volume
-    csvfile.writerow([tm[n], temp[n,0], pres[n,0], vol[n,0],
-                      temp[n,1], pres[n,1], vol[n,1]])
+    csvfile.writerow([tm[n], r1.thermo.T, r1.thermo.P, vol[n,0],
+                      r2.thermo.T, r2.thermo.P, vol[n,1]])
 outfile.close()
 print('Output written to file piston.csv')
 print('Directory: '+os.getcwd())
@@ -90,13 +90,13 @@
     import matplotlib.pyplot as plt
     plt.clf()
     plt.subplot(2,2,1)
-    h = plt.plot(tm, temp[:,0],'g-',tm, temp[:,1],'b-')
+    h = plt.plot(tm, states1.T, 'g-', tm, states2.T, 'b-')
     #plt.legend(['Reactor 1','Reactor 2'],2)
     plt.xlabel('Time (s)')
     plt.ylabel('Temperature (K)')
 
     plt.subplot(2,2,2)
-    plt.plot(tm, pres[:,0],'g-',tm, pres[:,1],'b-')
+    plt.plot(tm, states1.P / 1e5, 'g-', tm, states2.P / 1e5, 'b-')
     #plt.legend(['Reactor 1','Reactor 2'],2)
     plt.xlabel('Time (s)')
     plt.ylabel('Pressure (Bar)')