151 lines
4.5 KiB
C++
151 lines
4.5 KiB
C++
/////////////////////////////////////////////////////////////
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//
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// reaction path diagrams
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//
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/////////////////////////////////////////////////////////////
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// This file is part of Cantera. See License.txt in the top-level directory or
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// at https://cantera.org/license.txt for license and copyright information.
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#include "cantera/zerodim.h"
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#include "example_utils.h"
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#include "cantera/kinetics/ReactionPath.h"
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#include "cantera/thermo/IdealGasPhase.h"
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using namespace Cantera;
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using std::cout;
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using std::endl;
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void writeRxnPathDiagram(double time, ReactionPathBuilder& b,
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Kinetics& kin, std::ostream& logfile, std::ostream& outfile)
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{
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// create a new empty diagram
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ReactionPathDiagram d;
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// show the details of which reactions contribute to the flux
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d.show_details = false;
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// set the threshold for the minimum flux relative value that will
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// be plotted
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d.threshold = 0.001;
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// color for bold lines
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d.bold_color = "orange";
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// color for normal-weight lines
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d.normal_color = "steelblue";
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// color for dashed lines
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d.dashed_color = "gray";
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// options for the 'dot' program
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d.dot_options = "center=1;size=\"6,9\";ratio=auto";
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// minimum relative flux for bold lines
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d.bold_min = 0.0;
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// maximum relative flux for dashed lines
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d.dashed_max = 0.01;
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// minimum relative flux for labels
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d.label_min = 0.01;
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// autoscale
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d.scale = -1;
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// set to either NetFlow or OneWayFlow
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d.flow_type = NetFlow; //OneWayFlow;
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// arrow width. If < 0, then scale with flux value
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d.arrow_width = -2.0;
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// title
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d.title = fmt::format("time = {} (s)", time);
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// build the diagram following elemental nitrogen
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b.build(kin, "N", logfile, d);
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// write an input file for 'dot'
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d.exportToDot(outfile);
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}
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int rxnpath_example1(int job)
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{
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try {
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cout << "Reaction path diagram movies with file gri30.cti." << endl;
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if (job >= 1) {
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cout << "Generate reaction path diagrams following nitrogen\n"
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<< "as a function of time for constant-pressure ignition of a\n"
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<< "hydrogen/oxygen/nitrogen"
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" mixture \nbeginning at T = 1001 K and P = 1 atm." << endl;
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}
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if (job < 2) {
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return 0;
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}
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// create an ideal gas mixture that corresponds to GRI-Mech
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// 3.0
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auto sol = newSolution("gri30.yaml", "gri30", "None");
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auto gas = getIdealGasPhasePtr(sol);
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gas->setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0");
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// create a reactor
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Reactor r;
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r.insert(sol);
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// create a reservoir to represent the environment
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Reservoir env;
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env.insert(sol);
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// create a flexible, insulating wall between the reactor and the
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// environment
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Wall w;
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w.install(r,env);
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// set the "Vdot coefficient" to a large value, in order to
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// approach the constant-pressure limit; see the documentation
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// for class Reactor
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w.setExpansionRateCoeff(1.e9);
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w.setArea(1.0);
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double tm;
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double dt = 1.e-5; // interval at which output is written
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int nsteps = 100; // number of intervals
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// create a container object to run the simulation
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// and add the reactor to it
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ReactorNet& sim = *(new ReactorNet());
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sim.addReactor(r);
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// create a reaction path diagram builder
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ReactionPathBuilder b;
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std::ofstream rplog("rp1.log"); // log file
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std::ofstream rplot("rp1.dot"); // output file
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b.init(rplog, sol->kinetics()); // initialize
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// main loop
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for (int i = 1; i <= nsteps; i++) {
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tm = i*dt;
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sim.advance(tm);
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writeRxnPathDiagram(tm, b, sol->kinetics(), rplog, rplot);
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}
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// print final temperature
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cout << "Output files:" << endl
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<< " rp1.log (log file)" << endl
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<< " rp1.dot (input file for dot)" << endl;
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cout << "To generate the diagrams in Postscript, execute the command" << endl << endl
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<< "dot -Tps rp1.dot > rp1.ps" << endl << endl
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<< "Get dot for Windows here: http://blue.caltech.edu/dot.exe" << endl;
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} catch (CanteraError& err) {
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// handle exceptions thrown by Cantera
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std::cout << err.what() << std::endl;
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cout << " terminating... " << endl;
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appdelete();
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return -1;
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}
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return 0;
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}
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