2528df0f75
These changes make it unnecessary to copy header files around during the build process, which tends to confuse IDEs and debuggers. The headers which comprise Cantera's external C++ interface are now in the 'include' directory. All of the samples and demos are now in the 'samples' subdirectory.
282 lines
7.3 KiB
C++
282 lines
7.3 KiB
C++
/**
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* @file converters/writelog.cpp
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*
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*/
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// Copyright 2001 California Institute of Technology
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#include <cstdio>
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#include "writelog.h"
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using namespace std;
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namespace ckr
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{
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/// format a string for the log file message printed when starting a new task
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string newTask(std::string msg)
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{
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string s = "\n";
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s += msg + "...\n";
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return s;
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}
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/// print the falloff parameters for a pressure-dependent reaction
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bool writeFalloff(int type, const vector_fp& c, std::ostream& log)
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{
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log.precision(6);
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log.width(0);
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log.flags(ios::uppercase);
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// bool ok = true;
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switch (type) {
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case Lindemann:
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log << " Lindemann falloff function" << endl;
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return true;
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case Troe:
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log << " Troe falloff function: " << endl;
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if (c.size() == 3) {
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log << " alpha, T***, T* = (" << c[0] << ", " << c[1]
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<< ", " << c[2] << ")" << endl;
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} else if (c.size() == 4) {
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log << " alpha, T***, T*, T** = (" << c[0] << ", " << c[1]
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<< ", " << c[2] << ", " << c[3] << ")" << endl;
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} else {
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for (size_t n = 0; n < c.size(); n++) {
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log << c[n] << ", ";
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log << endl;
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}
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log << "###### ERROR ##### incorrect number of parameters" << endl;
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return false;
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}
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return true;
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case SRI:
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log << " SRI falloff function: " << endl;
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if (c.size() == 3) {
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log << " a, b, c = (" << c[0] << ", " << c[1]
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<< ", " << c[2] << ")" << endl;
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} else if (c.size() == 5) {
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log << " a, b, c, d, e = (" << c[0] << ", " << c[1]
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<< ", " << c[2] << ", " << c[3] << ", " << c[4]
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<< ")" << endl;
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} else {
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for (size_t n = 0; n < c.size(); n++) {
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log << c[n] << ", ";
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log << endl;
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}
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log << "##### ERROR ##### incorrect number of parameters" << endl;
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return false;
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}
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return true;
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default:
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log << "unknown falloff type: " << type << endl;
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return false;
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}
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}
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/// print the rate coefficient parameters
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bool writeRateCoeff(const RateCoeff& k, std::ostream& log)
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{
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log.precision(10);
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log.width(0);
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log.flags(ios::uppercase);
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bool ok = true;
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size_t nb;
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switch (k.type) {
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case Arrhenius:
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log <<" A, n, E = (" << k.A << ", " << k.n
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<< ", " << k.E << ")" << endl;
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break;
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case LandauTeller:
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log << "A, n, E, B, C = (" << k.A << ", " << k.n
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<< ", " << k.E << ", " << k.B << ", " << k.C
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<< ") *** Landau-Teller ***" << endl;
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break;
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case Jan:
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log <<" A, n, E = (" << k.A << ", " << k.n
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<< ", " << k.E << ") *** JAN *** " << endl;
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nb = k.b.size();
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for (size_t n = 0; n < nb; n++) {
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log << " b" << n+1 << ": " << k.b[n] << endl;
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}
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if (nb != 9) log
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<< "warning: number of b coefficients should be 9."
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<< endl;
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break;
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case Fit1:
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log <<" A, n, E = (" << k.A << ", " << k.n
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<< ", " << k.E << ") *** FIT1 *** " << endl;
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nb = k.b.size();
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for (size_t n = 0; n < nb; n++) {
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log << " b" << n+1 << ": " << k.b[n] << endl;
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}
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if (nb != 9) log
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<< "warning: number of b coefficients should be 4."
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<< endl;
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break;
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default:
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log << "unknown rate coefficient type: " << k.type << endl;
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ok = false;
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}
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return ok;
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}
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/**
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* Write onto an output stream the chemical equation for a reaction.
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*/
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void printReactionEquation(std::ostream& f, const Reaction& r)
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{
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// r.write(f);
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f << reactionEquation(r);
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}
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/**
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* Write to a string the chemical equation for a reaction.
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*/
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string reactionEquation(const Reaction& r)
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{
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string s = "";
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int nr = static_cast<int>(r.reactants.size());
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int np = static_cast<int>(r.products.size());
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int k;
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double m;
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char buf[20];
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for (k = 0; k < nr; k++) {
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m = r.reactants[k].number;
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if (m != 1.0) {
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sprintf(buf,"%g",m);
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s += string(buf);
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s += " ";
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}
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s += r.reactants[k].name;
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if (k < nr - 1) {
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s += " + ";
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}
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}
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if (r.isFalloffRxn) {
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s += " (+ " + r.thirdBody + ")";
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} else if (r.isThreeBodyRxn) {
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s += " + " + r.thirdBody;
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}
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if (r.isReversible) {
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s += " <=> ";
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} else {
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s += " => ";
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}
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for (k = 0; k < np; k++) {
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m = r.products[k].number;
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if (m != 1.0) {
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sprintf(buf,"%g",m);
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s += string(buf);
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s += " ";
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}
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s += r.products[k].name;
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if (k < np - 1) {
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s += " + ";
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}
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}
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if (r.isFalloffRxn) {
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s += " (+ " + r.thirdBody + ")";
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} else if (r.isThreeBodyRxn) {
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s += " + " + r.thirdBody;
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}
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return s;
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}
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/**
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*
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* Write a summary of the properties of one species to the log file.
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* @param log log file output stream
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* @param spec instance of Species class
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*/
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void writeSpeciesData(std::ostream& log, const Species& spec)
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{
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if (!spec.id.empty()) {
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log << endl << " id/date: " << spec.id << endl;
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} else {
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log << " ... " << endl;
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}
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log << " phase: "
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<< spec.phase << endl
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<< " composition: (";
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for (size_t ie = 0; ie < spec.elements.size(); ie++) {
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if (!spec.elements[ie].name.empty()) {
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log.flags(ios::fixed);
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log.precision(0);
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if (ie > 0) {
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log << ", ";
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}
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log << spec.elements[ie].number << " "
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<< spec.elements[ie].name;
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}
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}
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log << ")";
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if (spec.thermoFormatType == 0) {
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log.flags(ios::showpoint | ios::fixed);
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log.precision(2);
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log << endl << " Tlow, Tmid, Thigh: (" << spec.tlow << ", " <<
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spec.tmid << ", " << spec.thigh << ")" << endl << endl;
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log << " coefficients (low, high):" << endl;
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log.flags(ios::scientific | ios::uppercase | ios::internal);
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log.precision(8);
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for (int j = 0; j < 7; j++) {
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log << " a" << j + 1;
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log.setf(ios::showpos);
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log << " \t" << spec.lowCoeffs[j]
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<< " \t" << spec.highCoeffs[j] << endl;
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log.unsetf(ios::showpos);
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}
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log << endl;
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} else if (spec.thermoFormatType == 1) {
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log.flags(ios::showpoint | ios::fixed);
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log.precision(2);
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log << endl;
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log << "Number of temp regions = " << spec.nTempRegions << endl;
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for (int i = 0; i < spec.nTempRegions; i++) {
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log << " Tlow, Thigh: (" << spec.minTemps[i] << ", "
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<< spec.maxTemps[i] << ")" << endl << endl;
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log << " coefficients :" << endl;
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log.flags(ios::scientific | ios::uppercase | ios::internal);
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log.precision(8);
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vector_fp& cc = *spec.region_coeffs[i];
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for (int j = 0; j < 9; j++) {
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log << " a" << j + 1;
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log.setf(ios::showpos);
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log << " \t" << cc[j] << endl;
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log.unsetf(ios::showpos);
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}
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log << endl;
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}
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}
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}
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}
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