now recognizes the FORD keyword
This commit is contained in:
Dave Goodwin
parent
8c102e3aa2
commit
d2a06b4b3e
1 changed files with 144 additions and 35 deletions
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@ -6,7 +6,10 @@
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// Copyright 2001 California Institute of Technology
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//
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// $Log$
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// Revision 1.16 2005-01-07 10:26:43 dggoodwin
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// Revision 1.17 2005-07-25 03:51:21 dggoodwin
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// now recognizes the FORD keyword
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//
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// Revision 1.16 2005/01/07 10:26:43 dggoodwin
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// merged changes from branch
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//
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// Revision 1.15.2.2 2004/12/18 15:16:13 dggoodwin
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@ -93,19 +96,36 @@ namespace ckr {
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extern void getDefaultAtomicWeights(map<string,double>& weights);
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static string d2e(string s) {
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size_t n;
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size_t sz = s.size();
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string r = s;
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char ch;
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for (n = 0; n < sz; n++) {
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ch = s[n];
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if (ch == 'D') r[n] = 'E';
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else if (ch == 'd') r[n] = 'e';
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}
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return r;
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}
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static double de_atof(string s) {
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string r = d2e(s);
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return atof(r.c_str());
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}
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static double getNumberFromString(string s) {
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bool inexp = false;
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removeWhiteSpace(s);
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int sz = static_cast<int>(s.size());
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char ch;
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for (int n = 0; n < sz; n++) {
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ch = s[n];
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if (!inexp && (ch == 'E' || ch == 'e' || ch == 'd'))
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if (!inexp && (ch == 'E' || ch == 'e' || ch == 'D' || ch == 'd'))
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inexp = true;
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else if (ch == '+' || ch == '-') {
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if (n > 0 && (s[n-1] != 'E' && s[n-1]
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!= 'e' && s[n-1] != 'd')) {
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!= 'e' && s[n-1] != 'd' && s[n-1] != 'D')) {
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return UNDEF;
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}
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}
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@ -113,7 +133,7 @@ namespace ckr {
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return UNDEF;
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}
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}
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return atof(s.c_str());
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return de_atof(s);
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}
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/**
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@ -159,6 +179,60 @@ namespace ckr {
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//}
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}
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static void getSpecies(string s,
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int n, vector<RxnSpecies>& species, bool debug, ostream& log) {
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removeWhiteSpace(s);
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// break string into substrings at the '+' characters separating
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// species symbols
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int i, nn;
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bool inplus = true;
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vector<int> pluses;
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vector<string> sp;
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for (i = n-1; i >= 0; i--) {
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if (!inplus && s[i] == '+') {
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pluses.push_back(i);
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inplus = true;
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}
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else if (inplus && s[i] != '+') {
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inplus = false;
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}
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}
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pluses.push_back(-1);
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int np = pluses.size();
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int loc, nxt;
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for (nn = 0; nn < np; nn++) {
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loc = pluses.back();
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pluses.pop_back();
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if (nn == np-1) nxt = s.size();
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else nxt = pluses.back();
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sp.push_back(s.substr(loc+1,nxt-loc-1));
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}
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int ns = sp.size();
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string r, num;
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int sz, j, strt=0;
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RxnSpecies ss;
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for (nn = 0; nn < ns; nn++) {
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r = sp[nn];
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sz = r.size();
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for (j = 0; j < sz; j++) {
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if (!((r[j] >= '0' && r[j] <= '9') || r[j] == '.')) {
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strt = j;
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break;
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}
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}
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ss.name = r.substr(strt,sz);
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if (strt == 0)
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ss.number = 1.0;
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else
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ss.number = atof(r.substr(0,strt).c_str());
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species.push_back(ss);
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if (debug) {
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log << ss.number << " " << ss.name << endl;
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}
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}
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}
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/**
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* given a string specifying either the reactant or product side of a
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@ -166,7 +240,7 @@ namespace ckr {
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* containing the species symbols and stoichiometric coefficients.
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* @todo allow non-integral stoichiometric coefficients
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*/
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static void getSpecies(string s,
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static void getSpecies_old(string s,
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int n, vector<RxnSpecies>& species, bool debug, ostream& log)
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{
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char* begin = new char[n+1];
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@ -180,14 +254,24 @@ namespace ckr {
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vector<string> syms;
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vector_fp coeffs;
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for (; p != end; p++) {
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// if the previous character was a '+' but this one is not,
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// then the '+' must be a '+' between species names, not part
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// of a name (e.g. O++). Replace it with a space.
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if (*p != '+' && inplus) {
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if (p > begin) *(p - 1) = ' ';
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// if the current character is a number, it must be a
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// coefficient.
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if (m = atof(p), m > 0) {
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*p = ' ';
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coeffs.push_back(m);
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}
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// otherwise, the coefficient is 1.0
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else
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coeffs.push_back(1.0);
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// we're not processing a '+' string
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inplus = false;
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}
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else if (*p == '+')
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@ -433,7 +517,7 @@ next:
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el.comment = comment;
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el.index = static_cast<int>(elements.size());
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if (extractSlashData(toks[i], el.name, wtstr)) {
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el.atomicWeight = atof(wtstr.c_str());
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el.atomicWeight = de_atof(wtstr);
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el.weightFromDB = false;
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}
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else {
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@ -597,9 +681,9 @@ next:
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getCKLine(s, comment);
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getTokens(s, static_cast<int>(s.size()), toks);
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if (toks.size() >= 3) {
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tmin = atof(toks[0].c_str());
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tmid = atof(toks[1].c_str());
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tmax = atof(toks[2].c_str());
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tmin = de_atof(toks[0]);
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tmid = de_atof(toks[1]);
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tmax = de_atof(toks[2]);
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}
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if (verbose) {
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@ -735,7 +819,7 @@ next:
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else elementSym = s.substr(iloc,1);
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}
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else if (s[iloc+1] != ' ') elementSym = s.substr(iloc+1,1);
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atoms = atof(s.substr(iloc+2,3).c_str());
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atoms = de_atof(s.substr(iloc+2,3));
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addElement(elementSym, atoms, sp, *m_log);
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}
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@ -743,18 +827,30 @@ next:
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sp.phase = s[44];
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// low, high, and mid temperatures
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sp.tlow = atof(s.substr(45,10).c_str());
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sp.thigh = atof(s.substr(55,10).c_str());
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sp.tlow = de_atof(s.substr(45,10));
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sp.thigh = de_atof(s.substr(55,10));
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if (!m_nasafmt) {
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sp.tmid = atof(s.substr(65,8).c_str());
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sp.tmid = de_atof(s.substr(65,8));
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// fifth element, if any
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elementSym = "";
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if (s[73] != ' ') elementSym += s[73];
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if (s[74] != ' ') elementSym += s[74];
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atoms = atof(s.substr(75,3).c_str());
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atoms = de_atof(s.substr(75,3));
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addElement(elementSym, atoms, sp, *m_log);
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// additional elements, if any
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elementSym = "";
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int loc = 80;
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while (loc < s.size()-9) {
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elementSym = "";
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if (s[loc] != ' ') elementSym += s[loc];
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if (s[loc+1] != ' ') elementSym += s[loc+1];
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atoms = de_atof(s.substr(loc+2,8));
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addElement(elementSym, atoms, sp, *m_log);
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loc += 10;
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}
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}
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//-------------- line 2 ----------------------------
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@ -857,6 +953,8 @@ next:
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}
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Reaction rxn;
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cout << "new rxn, fwdOrder size = " << rxn.fwdOrder.size() << endl;
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vector<string> cm;
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bool ok = true;
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@ -1072,9 +1170,9 @@ next:
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throw CK_SyntaxError(*m_log,
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"expected 3 Arrhenius parameters", m_line);
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}
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rxn.kf.A = atof(toks[ntoks - 3].c_str());
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rxn.kf.n = atof(toks[ntoks - 2].c_str());
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rxn.kf.E = atof(toks[ntoks - 1].c_str());
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rxn.kf.A = de_atof(toks[ntoks - 3]);
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rxn.kf.n = de_atof(toks[ntoks - 2]);
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rxn.kf.E = de_atof(toks[ntoks - 1]);
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// 2/10/03: allow negative prefactor but print a warning
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if (rxn.kf.A < 0.0)
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@ -1189,9 +1287,9 @@ next:
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throw CK_SyntaxError(*m_log,
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"expected 3 low-pressure Arrhenius parameters", m_line);
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}
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rxn.kf_aux.A = atof(klow[0].c_str());
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rxn.kf_aux.n = atof(klow[1].c_str());
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rxn.kf_aux.E = atof(klow[2].c_str());
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rxn.kf_aux.A = de_atof(klow[0]);
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rxn.kf_aux.n = de_atof(klow[1]);
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rxn.kf_aux.E = de_atof(klow[2]);
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}
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else
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missingAuxData("LOW");
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@ -1214,7 +1312,7 @@ next:
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double ff;
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rxn.falloffType = Troe;
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for (int jf = 0; jf < nf; jf++) {
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ff = atof(falloff[jf].c_str());
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ff = de_atof(falloff[jf]);
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rxn.falloffParameters.push_back(ff);
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}
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}
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@ -1234,7 +1332,7 @@ next:
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rxn.falloffType = SRI;
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double ff;
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for (int jf = 0; jf < nf; jf++) {
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ff = atof(falloff[jf].c_str());
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ff = de_atof(falloff[jf]);
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rxn.falloffParameters.push_back(ff);
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}
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}
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@ -1258,9 +1356,9 @@ next:
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throw CK_SyntaxError(*m_log,
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"expected 3 Arrhenius parameters", m_line);
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}
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rxn.krev.A = atof(krev[0].c_str());
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rxn.krev.n = atof(krev[1].c_str());
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rxn.krev.E = atof(krev[2].c_str());
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rxn.krev.A = de_atof(krev[0]);
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rxn.krev.n = de_atof(krev[1]);
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rxn.krev.E = de_atof(krev[2]);
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}
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else
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missingAuxData("REV");
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@ -1284,8 +1382,8 @@ next:
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rxn.kf.type = LandauTeller;
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if (hasAuxData) {
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getTokens(data, static_cast<int>(data.size()), bc);
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rxn.kf.B = atof(bc[0].c_str());
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rxn.kf.C = atof(bc[1].c_str());
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rxn.kf.B = de_atof(bc[0]);
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rxn.kf.C = de_atof(bc[1]);
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}
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else
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missingAuxData("LT");
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@ -1296,8 +1394,8 @@ next:
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rxn.krev.type = LandauTeller;
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if (hasAuxData) {
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getTokens(data, static_cast<int>(data.size()), bc);
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rxn.krev.B = atof(bc[0].c_str());
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rxn.krev.C = atof(bc[1].c_str());
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rxn.krev.B = de_atof(bc[0]);
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rxn.krev.C = de_atof(bc[1]);
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}
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else
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missingAuxData("RLT");
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@ -1310,19 +1408,30 @@ next:
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rxn.type = ChemAct;
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if (hasAuxData) {
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getTokens(data, static_cast<int>(data.size()), khigh);
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rxn.kf_aux.A = atof(khigh[0].c_str());
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rxn.kf_aux.n = atof(khigh[1].c_str());
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rxn.kf_aux.E = atof(khigh[2].c_str());
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rxn.kf_aux.A = de_atof(khigh[0]);
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rxn.kf_aux.n = de_atof(khigh[1]);
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rxn.kf_aux.E = de_atof(khigh[2]);
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}
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else
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missingAuxData("HIGH");
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}
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else if (match(name,"FORD")) {
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vector<string> nmord;
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if (hasAuxData) {
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getTokens(data, static_cast<int>(data.size()),
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nmord);
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rxn.fwdOrder[nmord[0]] = de_atof(nmord[1]);
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}
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else
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missingAuxData("FORD");
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}
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else if (find(speciesNames.begin(), speciesNames.end(), name)
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< speciesNames.end()) {
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if (hasAuxData) {
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if (rxn.thirdBody == name || rxn.thirdBody == "M")
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rxn.e3b[name] = atof(data.c_str());
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rxn.e3b[name] = de_atof(data);
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else if (rxn.thirdBody == "<none>") {
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*m_log << "Error in reaction " << nRxns
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<< ": third-body collision efficiencies cannot be specified"
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@ -1347,7 +1456,7 @@ next:
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getTokens(data, static_cast<int>(data.size()), toks);
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int ntoks = static_cast<int>(toks.size());
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for (int itok = 0; itok < ntoks; itok++) {
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vals.push_back(atof(toks[itok].c_str()));
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vals.push_back(de_atof(toks[itok]));
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}
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rxn.otherAuxData[name] = vals;
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}
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