Mercurial > hg > cfcfd3
changeset 2570:82e2c5bd9a7d
examples/poshax3/: added poshax_python.py and two X2 examples.
Added a poshax automation code poshax_python.py which interfaces
with CEA and poshax to produce an equilibrium inflow, do the
shock relaxation calculations, and then compare to the CEA equilibrium
result.
I also added two X2 examples for a theoretical condition with a longer
shock relaxation which we are considering. One using a Gupta et al
single temperature model, and the other uses the Park 93 two
temperature model.
Also a added a basic makefile that just copies poshax_python.py to
e3bin.
| author | Chris James <c.james4@uq.edu.au> |
|---|---|
| date | Fri, 27 Apr 2018 18:00:21 +1000 |
| parents | 821c44f2393e |
| children | ecb75d215d5f |
| files | examples/poshax3/poshax_python/Makefile examples/poshax3/poshax_python/poshax_python.py examples/poshax3/poshax_python/poshax_python_X2_air_1T_example/air_1T_poshax_python_run_file.py examples/poshax3/poshax_python/poshax_python_X2_air_1T_example/gupta_etal_air_reactions.lua examples/poshax3/poshax_python/poshax_python_X2_air_2T_example/Park93-s03-PEIIC.lua examples/poshax3/poshax_python/poshax_python_X2_air_2T_example/air-VT-ET-ER.lua examples/poshax3/poshax_python/poshax_python_X2_air_2T_example/air_2T_poshax_python_run_file.py |
| diffstat | 7 files changed, 1228 insertions(+), 0 deletions(-) [+] |
line wrap: on
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/examples/poshax3/poshax_python/Makefile Fri Apr 27 18:00:21 2018 +1000 @@ -0,0 +1,14 @@ +# makefile for poshax python, just copies the poshax_python file, basically. +# this is based on the pitot one, which was based on the nenzfr one +# (so props to whoever did that) +# +# Chris James (c.james4@uq.edu.au) - 21-Apr-2014 + +INSTALL_DIR ?= $(HOME)/e3bin + +install : $(INSTALL_DIR) + @echo Copying poshax_python.py to the install directory $(INSTALL_DIR) + - cp -f poshax_python.py $(INSTALL_DIR) + +$(INSTALL_DIR): + mkdir $(INSTALL_DIR)
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/examples/poshax3/poshax_python/poshax_python.py Fri Apr 27 18:00:21 2018 +1000 @@ -0,0 +1,584 @@ +#! /usr/bin/env python +""" +poshax_python.py: + +This is a Python program to interface with Dan Potter's shock +relaxation code poshax. +I wrote this for people in the expansion tube laboratory to use +as the elevated temperature in the freestream conditions proposed +by the expansion tubes often required a bit of messing around to +run CEA manually and then get those equilibrium mass fractions +into poshax. It made messing almost impossible for us. + +This code takes the inflow pressure, temperature, and velocity or Mach number, +and starting composition, as well as the information required for poshax, +runs CEA to get an equilibrium inflow, generates the poshax gas file +and cfg file, runs poshax, and then plots the results along with +comparison to the CEA equilibrium post shock condition. + +Examples generally assume that this program has been placed in the e3bin folder, +and obviously, poshax needs to be installed. + +Chris James (c.james4@uq.edu.au) - 25/04/18 + +""" + +import sys, os, math, shutil, subprocess, copy +sys.path.append(os.path.expandvars("$HOME/e3bin")) # installation directory +sys.path.append("") # so that we can find user's scripts in current directory +# We base our calculation of gas properties upon calls to the NASA Glenn CEA code. +from cfpylib.gasdyn.cea2_gas import Gas +from cfpylib.gasdyn.gas_flow import normal_shock + +VERSION_STRING = '27-Apr-2018' + +def poshax_python(p_inf, T_inf, reactants, inputUnits, + species_list, no_of_temperatures, + reaction_file, outputUnits = 'massf', u_inf = None, M_inf = None, energy_exchange_file = None, + gas_model_file = 'gas_model', cfg_file = 'cfg_file.cfg', output_file = 'output_file.data', + source_term_coupling = 'loose', dx = 1.0e-16, adaptive_dx = 'false', + final_x = 5.0e-3, plot = True, save_figures = True, + temp_result_fig_name = 'temp_result', species_result_fig_name = 'species_result', + freestream_normalised_result_fig_name = 'freestream_normalised_result', + eq_normalised_result_fig_name = 'equilibrium_normalised_result', + title = None, log_x_axis = False, plot_x_limits = None): + """ + + :param p_inf: Freestream pressure (Pa) + :param T_inf: Freestream temperature (K) + :param reactants: Reactants dictionary which will be sent to cfypylib's cea2 Gas object. + So it must conform with the required syntax!! an example is {'N2':0.79,'O2':0.21} + for 'cfd air' specified by moles, but check the cea2_gas info for more info about + the required format. inputUnits for this dictionary can be either in 'moles' or 'massf' + with the standard specified in the next input + :param inputUnits: inputUnits string to be again set to the cea2 Gas object. Should be either + 'moles' or 'massf' + :param species_list: Species list for POSHAX!! NOT CEA!! so ions and electons will be N2_plus, e_minus + This data will be parsed to cea as the input state will only use these species, but the code + will automatically perform the conversion need to send this list to CEA. This list is for + sending to the program whcih creates the gas file for poshax + :param no_of_temperatures: Number of temperatures. Integer input of 1,2, or 3. More than one + temperature models require the specification of an energy exchange .lua file. (See below.) + :param reaction_file: String pointing to the location of the reaction scheme. + :param u_inf: Freestream velocity (m/s). Defaults to None, but either u_inf or M_inf must be specified. + :param M_inf: Freestream Mach number. Defaults to None, but either u_inf or M_inf must be specified. + :param energy_exchange_file: String pointing to the location of the energy exchange scheme for + multi temperature models. Defaults to None, but the code will not run with a multi temperature + model if this file is not found. + :param gas_model_file: String name of the gas model file which the code will create as a .inp + file which the program gasfile uses to make the .lua gasfile for poshax. Defaults to 'gas_model'. + :param cfg_file: String name of the poshax cfg file. Defaults to 'cfg_file.cfg'. + :param output_file: String name of the poshax output file. Defaults to 'output_file.data'. + :param source_term_coupling: poshax source term coupling file. Defaults to 'loose'. + :param dx: poshax dx (in m) defaults to 1.0e-16 m. + :param adaptive_dx: Whether to use adaptive_dx with poshax. Defaults to 'true'. + :param final_x: poshax final x value (in m). Defaults to 5.0e-3. + :param plot: Whether to plot the result or not. Defaults to True. Will make four plots. + A temperature plot, mass fraction plot of all species, result normalised by freestream values, + and a result normalised by equilibrium values. + :param save_figures: Whether to save figures or not. Defaults to True. results are saved in eps, png, + and pdf formats. + :param temp_result_fig_name: Temperature result plot file name. Defaults to 'temp_result'. + :param species_result_fig_name: Species result plot file name. Defaults to 'species_result'. + :param freestream_normalised_result_fig_name: Freestream normalised results plot file name. + Defaults to 'freestream_normalised_result'. + :param eq_normalised_result_fig_name: Equilibrium normalised results plot file name. + Defaults to 'equilibrium_normalised_result'. + :param title: allows a title to be added to the plots. Defaults to None. + Is a single title so, for example, the condition being simulated can be added to the title. + :param log_x_axis: Plots the figure with the x axis on a log scale. Defaults to False. +plot_x_limits = None + :return: Returns a Python dictionary version of the poshax results file. + """ + + print '-'*60 + print "Running poshax python version {0}".format(VERSION_STRING) + + # do any input checking which is required + # probably don't need to do everything in the world here, + # but just some important things... + # probably want to check that p, T, and u values, + + if not isinstance(p_inf, (float, int)): + raise Exception, "poshax_python(): 'p_inf' input ({0}) is not a float or an int.".format(p_inf) + if not isinstance(T_inf, (float, int)): + raise Exception, "poshax_python(): 'T_inf' input ({0}) is not a float or an int.".format(T_inf) + if not u_inf and not M_inf: + raise Exception, "poshax_python(): Simulation must have either a 'u_inf' or 'M_inf' value." + if u_inf and M_inf: + raise Exception, "poshax_python(): Simulation cannot have have both a 'u_inf' and an 'M_inf' value." + if u_inf and not isinstance(u_inf, (float, int)): + raise Exception, "poshax_python(): 'u_inf' input ({0}) is not a float or an int.".format(u_inf) + if M_inf and not isinstance(M_inf, (float, int)): + raise Exception, "poshax_python(): 'M_inf' input ({0}) is not a float or an int.".format(M_inf) + + if not isinstance(reactants, dict): + raise Exception, "poshax_python(): 'reactants' input ({0}) is not a dictionary.".format(reactants) + if inputUnits not in ['moles', 'massf']: + raise Exception, "poshax_python(): 'inputUits' input ({0}) is not either 'moles' or 'massf'.".format(inputUnits) + + if not isinstance(reaction_file, str): + raise Exception, "poshax_python(): 'reaction_file' input ({0}) is not a string.".format(reaction_file) + + if not os.path.exists(reaction_file): + raise Exception, "poshax_python(): 'reaction_file' input ({0}) does not appear to exist in the specified location.".format(reaction_file) + + if no_of_temperatures > 1 and not energy_exchange_file: + raise Exception, "poshax_python(): Multi temperature model has been specified without an energy exchange file." + + if no_of_temperatures > 1: + if not isinstance(energy_exchange_file, str): + raise Exception, "poshax_python(): 'energy_exchange_file:' input ({0}) is not a string.".format(energy_exchange_file) + + if not os.path.exists(energy_exchange_file): + raise Exception, "poshax_python(): 'reaction_file' input ({0}) does not appear to exist in the specified location.".format(energy_exchange_file) + + if not isinstance(dx, float): + raise Exception, "poshax_python(): 'dx' input ({0}) is not a float.".format(dx) + if not isinstance(final_x, float): + raise Exception, "poshax_python(): 'final_x' input ({0}) is not a float.".format(final_x) + + + print '-'*60 + print "User specified input values are:" + + if no_of_temperatures == 1: + model = "thermally perfect gas" + elif no_of_temperatures == 2: + model = "two temperature gas" + elif no_of_temperatures == 3: + model = "three temperature gas" + + print "Gas state input settings:" + print "p_inf = {0} Pa, T_inf = {1} K, u_inf = {2} m/s".format(p_inf, T_inf, u_inf) + print "Reactants for start of CEA inflow calculation are:" + print '{0} (by {1})'.format(reactants, inputUnits) + print "Species in the calculation are:" + print species_list + print "Note: the CEA equilibrium inflow calculation will use only these species." + print "This means that the inflow may be unrealistic if the species do not match " + print "the real state of the gas at the user specified temperature and pressure" + print '-'*60 + print "poshax settings:" + print "dx = {0} m, final_x = {1} m ({2} mm), with adaptive_dx set to {3}".format(dx, final_x, + final_x*1000, + adaptive_dx) + print "calculation uses a {0} model, with {1} source term coupling.".format(model, source_term_coupling) + print "Reaction scheme file is {0}".format(reaction_file) + if no_of_temperatures > 1: + print "Energy exchange file is {0}.".format(energy_exchange_file) + print "Gas model file to be created will be called {0}.lua.".format(gas_model_file) + print "poshax input file to be created will be called {0}.".format(cfg_file) + print "poshax output / results file to be created will be called {0}".format(output_file) + + # as cea wants a slightly different form from poshax... + species_list_for_cea = [] + + for species in species_list: + if '_plus' in species: + # copy the original species here so we don't mess with the old one!! + species_copy = copy.copy(species) + species_list_for_cea.append(species_copy.replace('_plus', '+')) + elif '_minus' in species: + # copy the original species here so we don't mess with the old one!! + species_copy = copy.copy(species) + species_list_for_cea.append(species_copy.replace('_minus', '-')) + else: + # just append the value... + species_list_for_cea.append(species) + + print '-'*60 + print "Creating user specified equilibrium gas inflow using CEA:" + + # get mass fractions from CEA as poshax needs massf inflow + state1 = Gas(reactants = reactants, with_ions = True, + inputUnits = inputUnits, outputUnits=outputUnits, + onlyList=species_list_for_cea) + state1.set_pT(p_inf, T_inf) #Pa, K + + # print state to the screen... + state1.write_state(sys.stdout) + + print '-'*60 + print "Preparing the gas .inp file from user specifications..." + + with open('{0}.inp'.format(gas_model_file), 'w') as gas_file: + gas_file.write('model = "{0}"'.format(model) + '\n') + + species_line = 'species = {' + + for species in species_list: + if species != species_list[-1]: + species_line += "'{0}', ".format(species) + else: + species_line += "'{0}'".format(species) + + # now add the end bracket... + species_line += '}' + + gas_file.write(species_line + '\n') + + gas_file.close() + + print "Running gasfile program to generate .lua gasfile." + + subprocess.check_call(["gasfile", "{0}.inp".format(gas_model_file), "{0}.lua".format(gas_model_file)]) + + print "Gas file prepared successfully." + + # now we need to build the .cfg file... + + print '-'*60 + print "Building poshax .cfg file from user specifications" + + with open(cfg_file, 'w') as cfg_file_ojbect: + # add in all of the controls... + cfg_file_ojbect.write('[controls]' + '\n') + cfg_file_ojbect.write('source_term_coupling = {0}'.format(source_term_coupling) + '\n') + cfg_file_ojbect.write('dx = {0}'.format(dx) + '\n') + if adaptive_dx: # remember that a value of 'false' would still be a string... + cfg_file_ojbect.write('adaptive_dx = {0}'.format(adaptive_dx) + '\n') + cfg_file_ojbect.write('final_x = {0}'.format(final_x) + '\n') + cfg_file_ojbect.write('output_file = {0}'.format(output_file ) + '\n') + cfg_file_ojbect.write('species_output = {0}'.format(outputUnits) + '\n') + + # the models... + cfg_file_ojbect.write('[models]' + '\n') + # a version of this without the .lua was defined above... + cfg_file_ojbect.write('gas_model_file = {0}.lua'.format(gas_model_file) + '\n') + cfg_file_ojbect.write('reaction_file = {0}'.format(reaction_file ) + '\n') + if no_of_temperatures > 1: + cfg_file_ojbect.write('energy_exchange_file = {0}'.format(energy_exchange_file) + '\n') + + # initial conditions... + cfg_file_ojbect.write('[initial-conditions]' + '\n') + cfg_file_ojbect.write('p_inf = {0}'.format(p_inf) + '\n') + if no_of_temperatures == 1: + cfg_file_ojbect.write('T_inf = {0}'.format(T_inf) + '\n') + elif no_of_temperatures == 2: + cfg_file_ojbect.write('T_inf = {0}, {0}'.format(T_inf) + '\n') + elif no_of_temperatures == 3: + cfg_file_ojbect.write('T_inf = {0}, {0}, {0}'.format(T_inf) + '\n') + if u_inf: + cfg_file_ojbect.write('u_inf = {0}'.format(u_inf) + '\n') + if M_inf: + cfg_file_ojbect.write('M_inf = {0}'.format(M_inf) + '\n') + + # now go through species and we'll make a species line + + if outputUnits == 'moles': + species_line = 'molef_inf = ' + elif outputUnits == 'massf': + species_line = 'massf_inf = ' + + for species in species_list: + if species in state1.species: + if species != species_list[-1]: + species_line += '{0}, '.format(state1.species[species]) + else: + species_line += '{0}'.format(state1.species[species]) + else: + if species != species_list[-1]: + species_line += '0.0, ' + else: + species_line += '0.0' + + cfg_file_ojbect.write(species_line + '\n') + + cfg_file_ojbect.close() + + print "Cfg file building successfully" + + print '-'*60 + print "Now running poshax program..." + + exit_code = subprocess.check_call(["poshax3.x", cfg_file]) + + if exit_code == 0: + print "poshax ran successfully" + else: + print "poshax appears to have had some issues. check your inputs!" + + print '-'*60 + print "Performing equilibrium normal shock calculation to compare with poshax result." + + state2 = state1.clone() + + if not u_inf: + u_inf = M_inf*state1.a + + V2, V2g = normal_shock(state1, u_inf, state2) + + print "Post-shock equilibrium state is :" + print "post-shock velocity = {0} m/s".format(V2) + state2.write_state(sys.stdout) + + if plot: + + print '-'*60 + print "Now plotting the result" + import matplotlib.pyplot as plt + import numpy as np + + no_of_species = len(species_list) + species_start_line = 6 + no_of_temperatures # 2 intro lines, x, p, rho, u + + lines_to_skip = 6 + no_of_temperatures + no_of_species # 2 intro lines, x, p, rho, u + + # I wanted to call my variable output_file (I nromally called the string output_filename) + # but wanred to try to keep my variables consistent with poshax... so now I have results_file! + with open(output_file,"r") as results_file: + + results_dict = {} + columns = [] + output_species_list = [] + + # start by grabbing columns names which wek now + columns.append('x') + if no_of_temperatures == 1: + T_list = ['T'] + elif no_of_temperatures == 2: + T_list = ['T_trans_rotational', 'T_vibrational_electronic'] + elif no_of_temperatures == 3: + T_list = ['T_trans_rotational', 'T_vibrational_electronic', 'T_electron'] + + columns += T_list + + columns += ['p', 'rho', 'u'] + + # we'll get the rest of the columns from species... + + for i, row in enumerate(results_file): + + if i >= species_start_line and i < lines_to_skip: + # we could just get the species here, but good to keep it this way + # so we can abstract the plotting into a function in the future... + # (i.e. so it could run with no knowledge of the species beforehand, just the number of them... + # here we want to split the line about the '-' so we can get the final value + # need to use .strip() to get rid of the new line character on teh end too... + split_row = row.strip().split('-') + # last should be what we want... + columns.append(split_row[-1]) + output_species_list.append(split_row[-1]) + + elif i >= lines_to_skip: # to skip the header and know when the data starts... + + if i == lines_to_skip: + # we need to add our columns to the dictionary! + for column in columns: + results_dict[column] = [] + + # now we start filling in data... + + split_row = row.split() + + # go through the split row and fill the data away in the right columns.. + for column, value in zip(columns, split_row): + results_dict[column].append(float(value)) + + #--------------------------------------------------------------------------- + # temp plot + fig, ax = plt.subplots() + + x_list = np.array(results_dict['x']) * 1000.0 # convert to mm + + for T in T_list: + ax.plot(x_list, results_dict[T], label = T) + + # add eq temp from CEA... + ax.plot([x_list[0], x_list[-1]], [state2.T, state2.T], label = 'eq T from CEA') + + ax.set_xlabel('post-shock distance (mm)') + ax.set_ylabel('temperature (K)') + + if log_x_axis: + ax.set_xscale('log') + + if plot_x_limits: + ax.set_xlim(plot_x_limits) + + plt.legend(loc = 'best') + + if title: + plt.title(title) + + if save_figures: + plt.savefig(temp_result_fig_name + '.png', dpi = 300) + plt.savefig(temp_result_fig_name + '.eps', dpi = 300) + plt.savefig(temp_result_fig_name + '.pdf', dpi = 300) + + plt.show() + + #------------------------------------------------------------------------- + # now do massf plot + species_fig, species_ax = plt.subplots() + + for i, species in enumerate(output_species_list): + # use solid lines if we are line 7 or less + # change over for lines past this + # this gives maximum 12 species, I guess, before overlap + # works with earlier version of matplotlib will only 7 colours too.. + if i < 7: + linestyle = '-' + else: + linestyle = '--' + + # change the _plus or _minus to + or - here to make the labels nicer... + if '_plus' in species: + species_label = species.replace('_plus', '+') + elif '_minus' in species: + species_label = species.replace('_minus', '-') + else: + species_label = species + species_ax.plot(x_list, results_dict[species], linestyle = linestyle, label = species_label) + + species_ax.set_xlabel('post-shock distance (mm)') + if outputUnits == 'moles': + species_ax.set_ylabel('moles per original mole') + elif outputUnits == 'massf': + species_ax.set_ylabel('mass fraction of species') + + if log_x_axis: + species_ax.set_xscale('log') + + if plot_x_limits: + species_ax.set_xlim(plot_x_limits) + + plt.legend(loc = 'best') + + if title: + plt.title(title) + + if save_figures: + plt.savefig(species_result_fig_name + '.png', dpi = 300) + plt.savefig(species_result_fig_name + '.eps', dpi = 300) + plt.savefig(species_result_fig_name + '.pdf', dpi = 300) + + plt.show() + + # ------------------------------------------------------------------- + # now do the freestream normalised plot + freestream_normalised_fig, freestream_normalised_ax = plt.subplots() + + for T in T_list: + freestream_normalised_ax.plot(x_list, np.array(results_dict[T])/T_inf, label = T) + + # now do p, rho, and u + # I commented out pressure here as it changes by too much and messes with the plot + #freestream_normalised_ax.plot(x_list, np.array(results_dict['p'])/p_inf, label = 'p') + # have to get rho from state 1 as we didn't need to specify it for inflow calculation... + freestream_normalised_ax.plot(x_list, np.array(results_dict['rho'])/state1.rho, label = 'rho') + freestream_normalised_ax.plot(x_list, np.array(results_dict['u'])/u_inf, label = 'u') + + # add eq values from CEA + freestream_normalised_ax.plot([x_list[0], x_list[-1]], [state2.T/T_inf, state2.T/T_inf], label = 'eq T from CEA') + freestream_normalised_ax.plot([x_list[0], x_list[-1]], [state2.rho/state1.rho, state2.rho/state1.rho], label = 'eq rho from CEA') + freestream_normalised_ax.plot([x_list[0], x_list[-1]], [V2/u_inf, V2/u_inf], label = 'eq u from CEA') + + + freestream_normalised_ax.set_xlabel('post-shock distance (mm)') + freestream_normalised_ax.set_ylabel('quantity normalised by freestream value') + + if log_x_axis: + freestream_normalised_ax.set_xscale('log') + + if plot_x_limits: + freestream_normalised_ax.set_xlim(plot_x_limits) + + plt.legend(loc = 'best') + + if title: + plt.title(title) + + if save_figures: + plt.savefig(freestream_normalised_result_fig_name + '.png', dpi = 300) + plt.savefig(freestream_normalised_result_fig_name + '.eps', dpi = 300) + plt.savefig(freestream_normalised_result_fig_name + '.pdf', dpi = 300) + + plt.show() + + #------------------------------------------------------------------------ + # now do the equilibrium normalised plot + eq_normalised_fig, eq_normalised_ax = plt.subplots() + + for T in T_list: + eq_normalised_ax.plot(x_list, np.array(results_dict[T])/state2.T, label = T) + + # now do p, rho, and u + eq_normalised_ax.plot(x_list, np.array(results_dict['p'])/state2.p, label = 'p') + eq_normalised_ax.plot(x_list, np.array(results_dict['rho'])/state2.rho, label = 'rho') + eq_normalised_ax.plot(x_list, np.array(results_dict['u'])/V2, label = 'u') + + eq_normalised_ax.set_xlabel('post-shock distance (mm)') + eq_normalised_ax.set_ylabel('quantity normalised by equilibrium value from CEA') + + if log_x_axis: + eq_normalised_ax.set_xscale('log') + + if plot_x_limits: + eq_normalised_ax.set_xlim(plot_x_limits) + + plt.legend(loc = 'best') + + if title: + plt.title(title) + + if save_figures: + plt.savefig(eq_normalised_result_fig_name + '.png', dpi = 300) + plt.savefig(eq_normalised_result_fig_name + '.eps', dpi = 300) + plt.savefig(eq_normalised_result_fig_name + '.pdf', dpi = 300) + + plt.show() + + return results_dict + +if __name__=='__main__': + + # This is Rowan's Air Mach12-3 single temperature example... + title = 'Air Mach 12.28' + p_inf = 133.322 # Pa + T_inf = 300.0 # K + M_inf = 12.28 + + reactants = {'N2': 0.79, 'O2': 0.21} # reactant dict for cea calc + inputUnits = 'moles' # for cea + outputUnits = 'moles' # for poshax output + + species_list = ['O2', 'N2', 'NO', 'O', 'N', 'NO+', 'e-'] + + no_of_temperatures = 1 + + # name of the .inp gas file which we will make... + # and the .lua gas file which the gasfile program will make + # don't add the .lua here as we have two different files to deal with here + gas_model_file = 'air-model' + + # these are both lua files so add the .lua + # reaction file is always needed + reaction_file = 'gupta_etal_with_Keq.lua' + # energy exchange file is only needed for multiple temperatures + energy_exchange_file = None + + # cfg file is the file whcih we'll send to poshax to run the simulation + cfg_file = 'cfg_file.cfg' + + # output_file is the result table with distance from the shock + output_file = 'output_file.data' + + # simulation values for poshax + source_term_coupling = 'loose' + dx = 1.0e-10 + adaptive_dx = None + final_x = 30.0e-2 + + plot = True + save_figures = True + + poshax_python(p_inf = p_inf, T_inf = T_inf, M_inf = M_inf, + reactants = reactants, inputUnits = inputUnits, outputUnits = outputUnits, + species_list = species_list, no_of_temperatures = no_of_temperatures, + reaction_file = reaction_file, energy_exchange_file = energy_exchange_file, + gas_model_file = gas_model_file, cfg_file = cfg_file, + source_term_coupling = source_term_coupling, dx = dx, adaptive_dx = adaptive_dx, + final_x = final_x, plot = plot, save_figures = save_figures, title = title, + log_x_axis = True, plot_x_limits= [0.01,100]) \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/examples/poshax3/poshax_python/poshax_python_X2_air_1T_example/air_1T_poshax_python_run_file.py Fri Apr 27 18:00:21 2018 +1000 @@ -0,0 +1,69 @@ +#! /usr/bin/env python +""" +air_1T_poshax_python_run_file: + +This is a one temperature air example for the poshax_python program +using some proposed X2 conditions. + +A two temperature version of this example is also available. + +Chris James (c.james4@uq.edu.au) - 27/04/18 + +""" + +import sys, os, math +sys.path.append(os.path.expandvars("$HOME/e3bin")) # installation directory +sys.path.append("") # so that we can find user's scripts in current directory +from poshax_python import poshax_python + +# these are freestream / nozzle exit conditions for a proposed X2 expansion tube condition +# where we were trying to achieve a longer post shock relaxation condition +title = "Steve Apirana's random condition" # title for the plots +p_inf = 147.72 # Pa +T_inf = 2242.5 # K +u_inf = 9690.6 # m/s + +reactants = {'N2': 0.79, 'O2': 0.21} # reactant dict for cea calc +inputUnits = 'moles' # for cea +outputUnits = 'massf' # for poshax output... + +species_list = ['N2', 'N2_plus', 'NO', 'NO_plus', 'O2', 'O2_plus', 'N', 'N_plus', 'O', 'O_plus', 'e_minus'] + +no_of_temperatures = 1 + +# name of the .inp gas file which we will make... +# and the .lua gas file which the gasfile program will make +# don't add the .lua here as we have two different files to deal with here +gas_model_file = 'air-11sp-1T' + +# these are both lua files so add the .lua +# reaction file is always needed +reaction_file = 'gupta_etal_air_reactions.lua' +# energy exchange file is only needed for multiple temperatures +energy_exchange_file = None + +# cfg file is the file whcih we'll send to poshax to run the simulation +cfg_file = 'cfg_file.cfg' + +# output_file is the result table with distance from the shock +output_file = 'output_file.data' + +# simulation values for poshax +source_term_coupling = 'loose' +dx = 1.0e-16 +adaptive_dx = 'true' +final_x = 5.0e-3 + +plot = True +save_figures = True +log_x_axis = False +plot_x_limits= [0.0,final_x*1.0e3] # mm + +poshax_python(p_inf=p_inf, T_inf=T_inf, u_inf=u_inf, + reactants=reactants, inputUnits=inputUnits, outputUnits=outputUnits, + species_list=species_list, no_of_temperatures=no_of_temperatures, + reaction_file=reaction_file, energy_exchange_file=energy_exchange_file, + gas_model_file=gas_model_file, cfg_file=cfg_file, output_file = output_file, + source_term_coupling=source_term_coupling, dx=dx, adaptive_dx=adaptive_dx, + final_x=final_x, plot=plot, save_figures=save_figures, title=title, + log_x_axis=log_x_axis, plot_x_limits=plot_x_limits)
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/examples/poshax3/poshax_python/poshax_python_X2_air_1T_example/gupta_etal_air_reactions.lua Fri Apr 27 18:00:21 2018 +1000 @@ -0,0 +1,221 @@ +-- Gupta_etal_air_reactions.lua +-- +-- This chemical kinetic system provides +-- a full 20 reaction scheme for air. +-- +-- Reference: +-- --------- +-- Gupta, R.N., Yos, J.M., Thompson, R.A. and Lee, K.-P. (1990) +-- A Review of Reaction Rates and Thermodynamic and Transport +-- Properties for an 11-Species Air Model for Chemical and +-- Thermal Nonequilibrium Calculations to 30 000 K. +-- NASA Reference Publication 1232 +-- +-- Author: Fabian Zander +-- Date: 12-Mar-2010 +-- Place: Munich, Germany + +-- Species are N, O, N2, O2, NO, N+, O+, N2+, O2+, NO+, e- +-- If NO_SPECIES == 5 then species are: +-- N2, O2, N, O, NO +-- If NO_SPECIES == 7 then species are: +-- N2, O2, N, O, NO, NO+, e- + +NO_SPECIES = 11 + +-- Currently two schemes are available in this file using +-- the WITH_IONIZATION flag. If 'false' then the first +-- 6 reactions are used. If 'true' the full 20 reactions +-- are considered. If other schemes are required this can +-- be configured in the same manner using the +-- 'select_reactions_by_label' function as demonstrated at +-- the end of the file. + +WITH_IONIZATION = true + +if NO_SPECIES == 5 then + WITH_IONIZATION = false +end + +-- We know that some of the species in the efficiencies list do NOT +-- apply when we don't consider ionization. We choose to suppress +-- those warnings. + +SUPPRESS_WARNINGS = true + +-- Temperature limits. +-- These temperature limits are used to limit the evaluation of +-- the rate coefficients. Gupta et al give a vailidity range +-- up to 30,000K, so it may not be wise to evaluate these +-- rate coefficients for higher temperatures. Also, the +-- rate values do get meaningless at very low temperatures. +-- For this reason, we suggest the limits we set here. +-- WARNING: We have experienced a flow solver/chemistry coupling +-- issue for strong expansions when the lower limit is set too low. +-- +scheme{ + temperature_limits = {lower=300.0, upper=30000.0} +} + +reaction{ + 'O2 + M <=> O + O + M', + fr={'Arrhenius', A=3.610e+18, n=-1.00, T_a=59400.00}, + br={'Arrhenius', A=3.010e+15, n=-0.50, T_a=0.0}, + label='r1', + efficiencies={O2=9.0, N2=2.0, O=25.0, N=1.0, NO=1.0, + ['NO+']=0.0, ['O2+']=0.0, ['N2+']=0.0, ['O+']=0.0, ['N+']=0.0, ['e-']=0.0} +} + +-- The efficiency of N is set to 0.0 so that it does NOT +-- participate in reaction r2. +-- The dissociation of N2 due to collisions with N has +-- a different reaction rate, and is included as the +-- subsequent (r3) reaction entry. + +reaction{ + 'N2 + M <=> N + N + M', + fr={'Arrhenius', A=1.920e+17, n=-0.50, T_a=113100.00}, + br={'Arrhenius', A=1.090e+16, n=-0.50, T_a=0.0}, + label='r2', + efficiencies={O2=1.0, N2=2.5, O=1.0, N=0.0, NO=1.0, + ['NO+']=0.0, ['O2+']=0.0, ['N2+']=0.0, ['O+']=0.0, ['N+']=0.0, ['e-']=0.0} +} + +reaction{ + 'N2 + N <=> N + N + N', + fr={'Arrhenius', A=4.150e+22, n=-1.50, T_a=113100.00}, + br={'Arrhenius', A=2.320e+21, n=-1.50, T_a=0.0}, + label='r3' +} + +reaction{ + 'NO + M <=> N + O + M', + fr={'Arrhenius', A=3.970e+20, n=-1.50, T_a=75600.00}, + br={'Arrhenius', A=1.010e+20, n=-1.50, T_a=0.0}, + label='r4', + efficiencies={O2=1.0, N2=1.0, O=20.0, N=20.0, NO=20.0, + ['NO+']=0.0, ['O2+']=0.0, ['N2+']=0.0, ['O+']=0.0, ['N+']=0.0, ['e-']=0.0} +} + +reaction{ + 'NO + O <=> O2 + N', + fr={'Arrhenius', A=3.180e+09, n=1.00, T_a=19700.00}, + br={'Arrhenius', A=9.630e+11, n=0.50, T_a=3600.0}, + label='r5' +} + +reaction{ + 'N2 + O <=> NO + N', + fr={'Arrhenius', A=6.750e+13, n=0.00, T_a=37500.00}, + br={'Arrhenius', A=1.500e+13, n=0.00, T_a=0.0}, + label='r6' +} + +reaction{ + 'N + O <=> NO+ + e-', + fr={'Arrhenius', A=9.030e+09, n=0.50, T_a=32400.00}, + br={'Arrhenius', A=1.800e+19, n=-1.00, T_a=0.0}, + label='r7' +} + +reaction{ + 'O + e- <=> O+ + e- + e-', + fr={'Arrhenius', A=3.600e+31, n=-2.91, T_a=158000.00}, + br={'Arrhenius', A=2.200e+40, n=-4.50, T_a=0.0}, + label='r8' +} + +reaction{ + 'N + e- <=> N+ + e- + e-', + fr={'Arrhenius', A=1.100e+32, n=-3.14, T_a=169000.00}, + br={'Arrhenius', A=2.200e+40, n=-4.50, T_a=0.0}, + label='r9' +} + +reaction{ + 'O + O <=> O2+ + e-', + fr={'Arrhenius', A=1.600e+17, n=-0.98, T_a=80800.00}, + br={'Arrhenius', A=8.020e+21, n=-1.50, T_a=0.0}, + label='r10' +} + +reaction{ + 'O + O2+ <=> O2 + O+', + fr={'Arrhenius', A=2.920e+18, n=-1.11, T_a=28000.00}, + br={'Arrhenius', A=7.800e+11, n=0.50, T_a=0.0}, + label='r11' +} + +reaction{ + 'N2 + N+ <=> N + N2+', + fr={'Arrhenius', A=2.020e+11, n=0.81, T_a=13000.00}, + br={'Arrhenius', A=7.800e+11, n=0.50, T_a=0.0}, + label='r12' +} + +reaction{ + 'N + N <=> N2+ + e-', + fr={'Arrhenius', A=1.400e+13, n=0.00, T_a=67800.00}, + br={'Arrhenius', A=1.500e+22, n=-1.50, T_a=0.0}, + label='r13' +} + +reaction{ + 'O2 + N2 <=> NO + NO+ + e-', + fr={'Arrhenius', A=1.380e+20, n=-1.84, T_a=141000.00}, + br={'Arrhenius', A=1.000e+24, n=-2.50, T_a=0.0}, + label='r14' +} + +reaction{ + 'NO + M <=> NO+ + e- + M', + fr={'Arrhenius', A=2.200e+15, n=-0.35, T_a=100800.00}, + br={'Arrhenius', A=2.200e+26, n=-2.50, T_a=0.0}, + label='r15', + efficiencies={O2=4.0, N2=1.0, O=0.0, N=0.0, NO=0.0, + ['NO+']=0.0, ['O2+']=0.0, ['N2+']=0.0, ['O+']=0.0, ['N+']=0.0, ['e-']=0.0} +} + +reaction{ + 'O + NO+ <=> NO + O+', + fr={'Arrhenius', A=3.630e+15, n=-0.60, T_a=50800.00}, + br={'Arrhenius', A=1.500e+13, n=0.00, T_a=0.0}, + label='r16' +} + +reaction{ + 'N2 + O+ <=> O + N2+', + fr={'Arrhenius', A=3.400e+19, n=-2.0, T_a=23000.00}, + br={'Arrhenius', A=2.480e+19, n=-2.20, T_a=0.0}, + label='r17' +} + +reaction{ + 'N + NO+ <=> NO + N+', + fr={'Arrhenius', A=1.000e+19, n=-0.93, T_a=61000.00}, + br={'Arrhenius', A=4.800e+14, n=0.00, T_a=0.0}, + label='r18' +} + +reaction{ + 'O2 + NO+ <=> NO + O2+', + fr={'Arrhenius', A=1.800e+15, n=0.17, T_a=33000.00}, + br={'Arrhenius', A=1.800e+13, n=0.50, T_a=0.0}, + label='r19' +} + +reaction{ + 'O + NO+ <=> O2 + N+', + fr={'Arrhenius', A=1.340e+13, n=0.31, T_a=77270.00}, + br={'Arrhenius', A=1.000e+14, n=0.00, T_a=0.0}, + label='r20' +} + +if NO_SPECIES == 5 then + select_reactions_by_label({'r1', 'r2', 'r3', 'r4', 'r5', 'r6'}) +end + +if NO_SPECIES == 7 then + select_reactions_by_label({'r1', 'r2', 'r3', 'r4', 'r5', 'r6', + 'r7', 'r14', 'r15'}) +end
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/examples/poshax3/poshax_python/poshax_python_X2_air_2T_example/Park93-s03-PEIIC.lua Fri Apr 27 18:00:21 2018 +1000 @@ -0,0 +1,186 @@ +-- Park93-1T-5sp.lua +-- +-- Single temperature, neutral reactions from: +-- +-- Park, C.S. (1993) +-- Review of Chemical-Kinetic problems of future NASA missions, II: Earth Entries +-- JTHT Volume 7 Number 3 pp 385-398 July-Sept. 1993 +-- +-- Author: Daniel F. Potter +-- Date: 01-Dec-2009 +-- Place: UQ, Brisbane, Australia +-- +-- History: +-- 01-Dec-2009: - Port from gas_models2 input file, correcting effeciencies +-- 02-Dec-2009: - Ion reactions +-- 07-Dec-2009: - Nonequilibrium rates + +scheme_t = { + update = "chemical kinetic ODE MC", + temperature_limits = { + lower = 20.0, + upper = 100000.0 + }, + error_tolerance = 0.000001 +} + +-- Dissociation reactions + +reaction{ + 'N2 + M <=> N + N + M', + fr={'Park', A=7.0e21, n=-1.60, T_a=113200.0, p_name='N2', p_mode='vibration', s_p=0.3, q_name='N2', q_mode='translation'}, + efficiencies={N2=1.0,N2_plus=1.0,O2=1.0,O2_plus=1.0,NO=1.0,NO_plus=1.0,N=4.2857,N_plus=4.2857,O=4.2857,O_plus=4.2857,e_minus=0.0}, + ec={model='from CEA curves',iT=0} +} + +reaction{ + 'N2 + e- <=> N + N + e-', + fr={'Park', A=1.0e25, n=-1.60, T_a=113200.0, p_name='N2', p_mode='vibration', s_p=0.3, q_name='e_minus', q_mode='translation'}, + ec={model='from CEA curves',iT=1} +} + +reaction{ + 'O2 + M <=> O + O + M', + fr={'Park', A=2.0e21, n=-1.5, T_a=59500.0, p_name='O2', p_mode='vibration', s_p=0.3, q_name='O2', q_mode='translation'}, + efficiencies={N2=1.0,N2_plus=1.0,O2=1.0,O2_plus=1.0,NO=1.0,NO_plus=1.0,N=5.0,N_plus=5.0,O=5.0,O_plus=5.0,e_minus=0.0}, + ec={model='from CEA curves',iT=0} +} + +reaction{ + 'NO + M <=> N + O + M', + fr={'Park', A=5.0e15, n=0.0, T_a=75500.0, p_name='NO', p_mode='vibration', s_p=0.3, q_name='NO', q_mode='translation'}, + efficiencies={N2=1.0,N2_plus=1.0,O2=1.0,O2_plus=1.0,NO=1.0,NO_plus=1.0,N=20.0,N_plus=20.0,O=20.0,O_plus=20.0,e_minus=0.0}, + ec={model='from CEA curves',iT=0} +} + +-- Neutral exchange reactions + +reaction{ + 'NO + O <=> O2 + N', + fr={'Arrhenius', A=8.4e12, n=0.0, T_a=19450.0}, + ec={model='from CEA curves',iT=0} +} + +reaction{ + 'N2 + O <=> NO + N', + fr={'Arrhenius', A=6.4e17, n=-1.0, T_a=38400.0}, + ec={model='from CEA curves',iT=0} +} + +-- Associative ionization reactions + +reaction{ + 'N + O <=> NO+ + e-', + fr={'Arrhenius', A=8.8e8, n=1.0, T_a=31900.0}, + ec={model='from CEA curves',iT=0} +} + +reaction{ + 'O + O <=> O2+ + e-', + fr={'Arrhenius', A=7.1e2, n=2.7, T_a=80600.0}, + ec={model='from CEA curves',iT=0} +} + +reaction{ + 'N + N <=> N2+ + e-', + fr={'Arrhenius', A=4.4e7, n=1.5, T_a=67500.0}, + ec={model='from CEA curves',iT=0} +} + +-- Charge exchange reactions + +reaction{ + 'NO+ + O <=> N+ + O2', + fr={'Arrhenius', A=1.0e12, n=0.5, T_a=77200.0}, + ec={model='from CEA curves',iT=0} +} + +reaction{ + 'N+ + N2 <=> N2+ + N', + fr={'Arrhenius', A=1.0e12, n=0.5, T_a=12200.0}, + ec={model='from CEA curves',iT=0} +} + +reaction{ + 'O2+ + N <=> N+ + O2', + fr={'Arrhenius', A=8.7e13, n=0.14, T_a=28600.0}, + ec={model='from CEA curves',iT=0} +} + +reaction{ + 'O+ + NO <=> N+ + O2', + fr={'Arrhenius', A=1.4e5, n=1.9, T_a=26600.0}, + ec={model='from CEA curves',iT=0} +} + +reaction{ + 'O2+ + N2 <=> N2+ + O2', + fr={'Arrhenius', A=9.9e12, n=0.0, T_a=40700.0}, + ec={model='from CEA curves',iT=0} +} + +reaction{ + 'O2+ + O <=> O+ + O2', + fr={'Arrhenius', A=4.0e12, n=-0.09, T_a=18000.0}, + ec={model='from CEA curves',iT=0} +} + +reaction{ + 'NO+ + N <=> O+ + N2', + fr={'Arrhenius', A=3.4e13, n=-1.08, T_a=12800.0}, + ec={model='from CEA curves',iT=0} +} + +reaction{ + 'NO+ + O2 <=> O2+ + NO', + fr={'Arrhenius', A=2.4e13, n=0.41, T_a=32600.0}, + ec={model='from CEA curves',iT=0} +} + +reaction{ + 'NO+ + O <=> O2+ + N', + fr={'Arrhenius', A=7.2e12, n=0.29, T_a=48600.0}, + ec={model='from CEA curves',iT=0} +} + +reaction{ + 'O+ + N2 <=> N2+ + O', + fr={'Arrhenius', A=9.1e11, n=0.36, T_a=22800.0}, + ec={model='from CEA curves',iT=0} +} + +reaction{ + 'NO+ + N <=> N2+ + O', + fr={'Arrhenius', A=7.2e13, n=0.00, T_a=35500.0}, + ec={model='from CEA curves',iT=0} +} + +-- Electron-impact ionization reactions + +reaction{ + 'O + e- <=> O+ + e- + e-', + fr={'Park', A=3.9e33, n=-3.78, T_a=158500.0, p_name='e_minus', p_mode='translation', s_p=1.0, q_name='NA', q_mode='NA'}, + chemistry_energy_coupling={ {species='e_minus', mode='translation', model='electron impact ionization', T_I=51720.0} }, + ec={model='from CEA curves',iT=1} +} + +reaction{ + 'N + e- <=> N+ + e- + e-', + fr={'Park', A=2.5e34, n=-3.82, T_a=168600.0, p_name='e_minus', p_mode='translation', s_p=1.0, q_name='NA', q_mode='NA'}, + chemistry_energy_coupling={ {species='e_minus', mode='translation', model='electron impact ionization', T_I=48710.0} }, + ec={model='from CEA curves',iT=1} +} + +-- Radiative recombination reactions [omitted] + +-- reaction{ +-- 'O+ + e- <=> O', +-- fr={'Park', A=1.07e11, n=-0.52, T_a=0.0, p_name='e_minus', p_mode='translation', s_p=1.0, q_name='NA', q_mode='NA'}, +-- ec={model='from CEA curves',iT=1} +-- } + +-- reaction{ +-- 'N+ + e- <=> N', +-- fr={'Park', A=1.52e11, n=-0.48, T_a=0.0, p_name='e_minus', p_mode='translation', s_p=1.0, q_name='NA', q_mode='NA'}, +-- ec={model='from CEA curves',iT=1} +-- }
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/examples/poshax3/poshax_python/poshax_python_X2_air_2T_example/air-VT-ET-ER.lua Fri Apr 27 18:00:21 2018 +1000 @@ -0,0 +1,85 @@ +scheme_t = { + update = "energy exchange ODE", + temperature_limits = { + lower = 20.0, + upper = 100000.0 + }, + error_tolerance = 0.000001 +} + +ode_t = { + step_routine = 'rkf', + max_step_attempts = 4, + max_increase_factor = 1.15, + max_decrease_factor = 0.01, + decrease_factor = 0.333 +} + +-- all VT exchange mechanisms identified by Park (1993) +-- all ET exchange mechanisms from Gnoffo (1989) + +mechanism{ + 'N2 ~~ ( N2, NO, O2, N, O ) : V-T', + rt={'Millikan-White:HTC', HTCS = { type = "Park", sigma_dash = 3.0e-17 } } +} + +mechanism{ + 'NO ~~ ( N2, NO, O2, N, O ) : V-T', + rt={'Millikan-White:HTC', HTCS = { type = "Park", sigma_dash = 3.0e-17 } } +} + +mechanism{ + 'O2 ~~ ( N2, NO, O2, N, O ) : V-T', + rt={'Millikan-White:HTC', HTCS = { type = "Park", sigma_dash = 3.0e-17 } } +} + +mechanism{ + 'e- ~~ N+ : E-T', + rt={'Appleton-Bray:Ion'} +} + +mechanism{ + 'e- ~~ O+ : E-T', + rt={'Appleton-Bray:Ion'} +} + +mechanism{ + 'e- ~~ N : E-T', + rt={'Appleton-Bray:Neutral', sigma_coefficients = { 5.0e-20, 0.0, 0.0 } } +} + +mechanism{ + 'e- ~~ O : E-T', + rt={'Appleton-Bray:Neutral', sigma_coefficients = { 1.2e-20, 1.7e-24, -2.0e-29 } } +} + +mechanism{ + 'e- ~~ N2 : E-T', + rt={'Appleton-Bray:Neutral', sigma_coefficients = { 7.5e-20, 5.5e-24, -1.0e-28 } } +} + +mechanism{ + 'e- ~~ NO : E-T', + rt={'Appleton-Bray:Neutral', sigma_coefficients = { 1.0e-19, 0.0, 0.0 } } +} + +mechanism{ + 'e- ~~ O2 : E-T', + rt={'Appleton-Bray:Neutral', sigma_coefficients = { 2.0e-20, 6.0e-24, 0.0 } } +} + +mechanism{ + 'e- ~~ N2 : E-R', + rt={'Abe-ER:Neutral', sigma_coefficients = { 7.5e-20, 5.5e-24, -1.0e-28 }, g_rot=10.0 } +} + +mechanism{ + 'e- ~~ NO : E-T', + rt={'Abe-ER:Neutral', sigma_coefficients = { 1.0e-19, 0.0, 0.0 }, g_rot=100.0 } +} + +mechanism{ + 'e- ~~ O2 : E-T', + rt={'Abe-ER:Neutral', sigma_coefficients = { 2.0e-20, 6.0e-24, 0.0 }, g_rot=10.0 } +} +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/examples/poshax3/poshax_python/poshax_python_X2_air_2T_example/air_2T_poshax_python_run_file.py Fri Apr 27 18:00:21 2018 +1000 @@ -0,0 +1,69 @@ +#! /usr/bin/env python +""" +air_1T_poshax_python_run_file: + +This is a two temperature air example for the poshax_python program +using some proposed X2 conditions. + +A one temperature version of this example is also available. + +Chris James (c.james4@uq.edu.au) - 27/04/18 + +""" + +import sys, os, math +sys.path.append(os.path.expandvars("$HOME/e3bin")) # installation directory +sys.path.append("") # so that we can find user's scripts in current directory +from poshax_python import poshax_python + +# these are freestream / nozzle exit conditions for a proposed X2 expansion tube condition +# where we were trying to achieve a longer post shock relaxation condition +title = "Steve Apirana's random condition" # title for the plots +p_inf = 147.72 # Pa +T_inf = 2242.5 # K +u_inf = 9690.6 # m/s + +reactants = {'N2': 0.79, 'O2': 0.21} # reactant dict for cea calc +inputUnits = 'moles' # for cea +outputUnits = 'massf' # for poshax output... + +species_list = ['N2', 'N2_plus', 'NO', 'NO_plus', 'O2', 'O2_plus', 'N', 'N_plus', 'O', 'O_plus', 'e_minus'] + +no_of_temperatures = 2 + +# name of the .inp gas file which we will make... +# and the .lua gas file which the gasfile program will make +# don't add the .lua here as we have two different files to deal with here +gas_model_file = 'air-11sp-2T' + +# these are both lua files so add the .lua +# reaction file is always needed +reaction_file = 'Park93-s03-PEIIC.lua' +# energy exchange file is only needed for multiple temperatures +energy_exchange_file = 'air-VT-ET-ER.lua' + +# cfg file is the file whcih we'll send to poshax to run the simulation +cfg_file = 'cfg_file.cfg' + +# output_file is the result table with distance from the shock +output_file = 'output_file.data' + +# simulation values for poshax +source_term_coupling = 'loose' +dx = 1.0e-16 +adaptive_dx = 'true' +final_x = 5.0e-3 + +plot = True +save_figures = True +log_x_axis = False +plot_x_limits= [0.0,final_x*1.0e3] # mm + +poshax_python(p_inf=p_inf, T_inf=T_inf, u_inf=u_inf, + reactants=reactants, inputUnits=inputUnits, outputUnits=outputUnits, + species_list=species_list, no_of_temperatures=no_of_temperatures, + reaction_file=reaction_file, energy_exchange_file=energy_exchange_file, + gas_model_file=gas_model_file, cfg_file=cfg_file, output_file = output_file, + source_term_coupling=source_term_coupling, dx=dx, adaptive_dx=adaptive_dx, + final_x=final_x, plot=plot, save_figures=save_figures, title=title, + log_x_axis=log_x_axis, plot_x_limits=plot_x_limits) \ No newline at end of file