# Size of variable arrays: sizeAlgebraic = 20 sizeStates = 10 sizeConstants = 21 from math import * from numpy import * def createLegends(): legend_states = [""] * sizeStates legend_rates = [""] * sizeStates legend_algebraic = [""] * sizeAlgebraic legend_voi = "" legend_constants = [""] * sizeConstants legend_voi = "time in component environment (second)" legend_states[0] = "q_OH_i in component environment (fmol)" legend_states[1] = "q_OH_o in component environment (fmol)" legend_states[2] = "q_Cl_i in component environment (fmol)" legend_states[3] = "q_Cl_o in component environment (fmol)" legend_states[4] = "q_S1_CHE in component environment (fmol)" legend_states[5] = "q_S2_CHE in component environment (fmol)" legend_states[6] = "q_S3_CHE in component environment (fmol)" legend_states[7] = "q_S4_CHE in component environment (fmol)" legend_states[8] = "q_S5_CHE in component environment (fmol)" legend_states[9] = "q_S6_CHE in component environment (fmol)" legend_algebraic[14] = "v_R61_CHE in component CHE (fmol_per_sec)" legend_algebraic[15] = "v_R12_CHE in component CHE (fmol_per_sec)" legend_algebraic[16] = "v_R23_CHE in component CHE (fmol_per_sec)" legend_algebraic[17] = "v_R34_CHE in component CHE (fmol_per_sec)" legend_algebraic[18] = "v_R45_CHE in component CHE (fmol_per_sec)" legend_algebraic[19] = "v_R56_CHE in component CHE (fmol_per_sec)" legend_algebraic[3] = "pH_i in component environment (dimensionless)" legend_algebraic[4] = "pH_o in component environment (dimensionless)" legend_algebraic[0] = "cOH_i in component environment (mM)" legend_algebraic[1] = "cOH_o in component environment (mM)" legend_constants[0] = "w_i in component environment (pL)" legend_constants[1] = "w_o in component environment (pL)" legend_constants[2] = "kappa_R61_CHE in component CHE_parameters (fmol_per_sec)" legend_constants[3] = "kappa_R12_CHE in component CHE_parameters (fmol_per_sec)" legend_constants[4] = "kappa_R23_CHE in component CHE_parameters (fmol_per_sec)" legend_constants[5] = "kappa_R34_CHE in component CHE_parameters (fmol_per_sec)" legend_constants[6] = "kappa_R45_CHE in component CHE_parameters (fmol_per_sec)" legend_constants[7] = "kappa_R56_CHE in component CHE_parameters (fmol_per_sec)" legend_constants[8] = "K_OH_i in component CHE_parameters (per_fmol)" legend_constants[9] = "K_OH_o in component CHE_parameters (per_fmol)" legend_constants[10] = "K_Cl_i in component CHE_parameters (per_fmol)" legend_constants[11] = "K_Cl_o in component CHE_parameters (per_fmol)" legend_constants[12] = "K_S1_CHE in component CHE_parameters (per_fmol)" legend_constants[13] = "K_S2_CHE in component CHE_parameters (per_fmol)" legend_constants[14] = "K_S3_CHE in component CHE_parameters (per_fmol)" legend_constants[15] = "K_S4_CHE in component CHE_parameters (per_fmol)" legend_constants[16] = "K_S5_CHE in component CHE_parameters (per_fmol)" legend_constants[17] = "K_S6_CHE in component CHE_parameters (per_fmol)" legend_constants[18] = "R in component constants (J_per_K_per_mol)" legend_constants[19] = "T in component constants (kelvin)" legend_algebraic[2] = "mu_OH_i in component CHE (J_per_mol)" legend_algebraic[5] = "mu_OH_o in component CHE (J_per_mol)" legend_algebraic[6] = "mu_Cl_i in component CHE (J_per_mol)" legend_algebraic[7] = "mu_Cl_o in component CHE (J_per_mol)" legend_algebraic[8] = "mu_S1_CHE in component CHE (J_per_mol)" legend_algebraic[9] = "mu_S2_CHE in component CHE (J_per_mol)" legend_algebraic[10] = "mu_S3_CHE in component CHE (J_per_mol)" legend_algebraic[11] = "mu_S4_CHE in component CHE (J_per_mol)" legend_algebraic[12] = "mu_S5_CHE in component CHE (J_per_mol)" legend_algebraic[13] = "mu_S6_CHE in component CHE (J_per_mol)" legend_constants[20] = "F in component constants (C_per_mol)" legend_rates[0] = "d/dt q_OH_i in component environment (fmol)" legend_rates[1] = "d/dt q_OH_o in component environment (fmol)" legend_rates[2] = "d/dt q_Cl_i in component environment (fmol)" legend_rates[3] = "d/dt q_Cl_o in component environment (fmol)" legend_rates[4] = "d/dt q_S1_CHE in component environment (fmol)" legend_rates[5] = "d/dt q_S2_CHE in component environment (fmol)" legend_rates[6] = "d/dt q_S3_CHE in component environment (fmol)" legend_rates[7] = "d/dt q_S4_CHE in component environment (fmol)" legend_rates[8] = "d/dt q_S5_CHE in component environment (fmol)" legend_rates[9] = "d/dt q_S6_CHE in component environment (fmol)" return (legend_states, legend_algebraic, legend_voi, legend_constants) def initConsts(): constants = [0.0] * sizeConstants; states = [0.0] * sizeStates; states[0] = 5.36764E-06 states[1] = 1.30166E-06 states[2] = 824.6 states[3] = 725.48 states[4] = 1.666e-7 states[5] = 1.666e-7 states[6] = 1.666e-7 states[7] = 1.666e-7 states[8] = 1.666e-7 states[9] = 1.666e-7 constants[0] = 38 constants[1] = 5.182 constants[2] = 8.77838 constants[3] = 0.031295 constants[4] = 50940.7 constants[5] = 0.000192726 constants[6] = 2.96501e+06 constants[7] = 1.82153e+06 constants[8] = 0.0253475 constants[9] = 7203.46 constants[10] = 0.015572 constants[11] = 0.00442538 constants[12] = 28.479 constants[13] = 856.026 constants[14] = 353352 constants[15] = 6070.81 constants[16] = 0.569962 constants[17] = 0.4887 constants[18] = 8.31 constants[19] = 310 constants[20] = 96485 return (states, constants) def computeRates(voi, states, constants): rates = [0.0] * sizeStates; algebraic = [0.0] * sizeAlgebraic algebraic[5] = constants[18]*constants[19]*log(constants[9]*states[1]) algebraic[8] = constants[18]*constants[19]*log(constants[12]*states[4]) algebraic[9] = constants[18]*constants[19]*log(constants[13]*states[5]) algebraic[15] = constants[3]*(exp(algebraic[8]/(constants[18]*constants[19]))-exp((algebraic[9]+algebraic[5])/(constants[18]*constants[19]))) rates[1] = algebraic[15] algebraic[13] = constants[18]*constants[19]*log(constants[17]*states[9]) algebraic[14] = constants[2]*(exp(algebraic[13]/(constants[18]*constants[19]))-exp(algebraic[8]/(constants[18]*constants[19]))) rates[4] = algebraic[14]-algebraic[15] algebraic[7] = constants[18]*constants[19]*log(constants[11]*states[3]) algebraic[10] = constants[18]*constants[19]*log(constants[14]*states[6]) algebraic[16] = constants[4]*(exp((algebraic[9]+algebraic[7])/(constants[18]*constants[19]))-exp(algebraic[10]/(constants[18]*constants[19]))) rates[3] = -algebraic[16] rates[5] = algebraic[15]-algebraic[16] algebraic[11] = constants[18]*constants[19]*log(constants[15]*states[7]) algebraic[17] = constants[5]*(exp(algebraic[10]/(constants[18]*constants[19]))-exp(algebraic[11]/(constants[18]*constants[19]))) rates[6] = algebraic[16]-algebraic[17] algebraic[6] = constants[18]*constants[19]*log(constants[10]*states[2]) algebraic[12] = constants[18]*constants[19]*log(constants[16]*states[8]) algebraic[18] = constants[6]*(exp(algebraic[11]/(constants[18]*constants[19]))-exp((algebraic[12]+algebraic[6])/(constants[18]*constants[19]))) rates[2] = algebraic[18] rates[7] = algebraic[17]-algebraic[18] algebraic[2] = constants[18]*constants[19]*log(constants[8]*states[0]) algebraic[19] = constants[7]*(exp((algebraic[12]+algebraic[2])/(constants[18]*constants[19]))-exp(algebraic[13]/(constants[18]*constants[19]))) rates[0] = -algebraic[19] rates[8] = algebraic[18]-algebraic[19] rates[9] = algebraic[19]-algebraic[14] return(rates) def computeAlgebraic(constants, states, voi): algebraic = array([[0.0] * len(voi)] * sizeAlgebraic) states = array(states) voi = array(voi) algebraic[5] = constants[18]*constants[19]*log(constants[9]*states[1]) algebraic[8] = constants[18]*constants[19]*log(constants[12]*states[4]) algebraic[9] = constants[18]*constants[19]*log(constants[13]*states[5]) algebraic[15] = constants[3]*(exp(algebraic[8]/(constants[18]*constants[19]))-exp((algebraic[9]+algebraic[5])/(constants[18]*constants[19]))) algebraic[13] = constants[18]*constants[19]*log(constants[17]*states[9]) algebraic[14] = constants[2]*(exp(algebraic[13]/(constants[18]*constants[19]))-exp(algebraic[8]/(constants[18]*constants[19]))) algebraic[7] = constants[18]*constants[19]*log(constants[11]*states[3]) algebraic[10] = constants[18]*constants[19]*log(constants[14]*states[6]) algebraic[16] = constants[4]*(exp((algebraic[9]+algebraic[7])/(constants[18]*constants[19]))-exp(algebraic[10]/(constants[18]*constants[19]))) algebraic[11] = constants[18]*constants[19]*log(constants[15]*states[7]) algebraic[17] = constants[5]*(exp(algebraic[10]/(constants[18]*constants[19]))-exp(algebraic[11]/(constants[18]*constants[19]))) algebraic[6] = constants[18]*constants[19]*log(constants[10]*states[2]) algebraic[12] = constants[18]*constants[19]*log(constants[16]*states[8]) algebraic[18] = constants[6]*(exp(algebraic[11]/(constants[18]*constants[19]))-exp((algebraic[12]+algebraic[6])/(constants[18]*constants[19]))) algebraic[2] = constants[18]*constants[19]*log(constants[8]*states[0]) algebraic[19] = constants[7]*(exp((algebraic[12]+algebraic[2])/(constants[18]*constants[19]))-exp(algebraic[13]/(constants[18]*constants[19]))) algebraic[0] = states[0]/constants[0] algebraic[1] = states[1]/constants[1] algebraic[3] = 14.0000+log(algebraic[0], 10) algebraic[4] = 14.0000+log(algebraic[1], 10) return algebraic def solve_model(): """Solve model with ODE solver""" from scipy.integrate import ode # Initialise constants and state variables (init_states, constants) = initConsts() # Set timespan to solve over voi = linspace(0, 10, 500) # Construct ODE object to solve r = ode(computeRates) r.set_integrator('vode', method='bdf', atol=1e-06, rtol=1e-06, max_step=1) r.set_initial_value(init_states, voi[0]) r.set_f_params(constants) # Solve model states = array([[0.0] * len(voi)] * sizeStates) states[:,0] = init_states for (i,t) in enumerate(voi[1:]): if r.successful(): r.integrate(t) states[:,i+1] = r.y else: break # Compute algebraic variables algebraic = computeAlgebraic(constants, states, voi) return (voi, states, algebraic) def plot_model(voi, states, algebraic): """Plot variables against variable of integration""" import pylab (legend_states, legend_algebraic, legend_voi, legend_constants) = createLegends() pylab.figure(1) pylab.plot(voi,vstack((states,algebraic)).T) pylab.xlabel(legend_voi) pylab.legend(legend_states + legend_algebraic, loc='best') pylab.show() if __name__ == "__main__": (voi, states, algebraic) = solve_model() plot_model(voi, states, algebraic)