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added function checkRxnElementBalance, and modified importReaction to call it before adding a reaction to check that it is balanced.

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This commit is contained in:
Dave Goodwin 2004-04-23 16:34:31 +00:00
parent b74d4177c6
commit 529fa6b751
1 changed files with 61 additions and 3 deletions
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64
Cantera/src/importCTML.cpp
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@ -348,6 +348,64 @@ namespace Cantera {
}
/**
* This function will check a specific reaction to see if it the
* elements balance.
*/
static void checkRxnElementBalance(Kinetics& kin, const ReactionData &rdata) {
int index, klocal, n, kp, kr, m, nel;
double kstoich;
map<string, double> bal, balr, balp;
bal.clear();
balp.clear();
balr.clear();
int np = rdata.products.size();
for (index = 0; index < np; index++) {
kp = rdata.products[index];
n = kin.speciesPhaseIndex(kp);
klocal = kp - kin.start(n);
kstoich = rdata.pstoich[index];
const ThermoPhase& ph = kin.speciesPhase(kp);
nel = ph.nElements();
for (m = 0; m < nel; m++) {
bal[ph.elementName(m)] += kstoich*ph.nAtoms(klocal,m);
balp[ph.elementName(m)] += kstoich*ph.nAtoms(klocal,m);
}
}
int nr = rdata.reactants.size();
for (index = 0; index < nr; index++) {
kr = rdata.reactants[index];
n = kin.speciesPhaseIndex(kr);
klocal = kr - kin.start(n);
kstoich = rdata.rstoich[index];
const ThermoPhase& ph = kin.speciesPhase(kr);
nel = ph.nElements();
for (m = 0; m < nel; m++) {
bal[ph.elementName(m)] -= kstoich*ph.nAtoms(klocal,m);
balr[ph.elementName(m)] += kstoich*ph.nAtoms(klocal,m);
}
}
map<string, double>::iterator b = bal.begin();
string msg = "\n\tElement Reactants Products";
bool ok = true;
for (; b != bal.end(); ++b) {
if (b->second != 0.0) {
ok = false;
msg += "\n\t"+b->first+" "+ fp2str(balr[b->first])
+" "+ fp2str(balp[b->first]);
}
}
if (msg != "") {
msg = "The following reaction is unbalanced:\n\t"
+ rdata.equation + "\n" + msg + "\n";
throw CanteraError("checkRxnElementBalance",msg);
}
}
/**
* Get the reactants or products of a reaction. The information
* is returned in the spnum, stoich, and order vectors. The
@ -1167,9 +1225,6 @@ next:
else if (typ == "edge") {
rdata.reactionType = EDGE_RXN;
}
//else if (typ == "global") {
// rdata.reactionType = GLOBAL_RXN;
//}
else if (typ != "")
throw CanteraError("installReaction",
"Unknown reaction type: " + typ);
@ -1232,10 +1287,13 @@ next:
* to the kinetics object by calling the Kinetics member function,
* addReaction()
*/
checkRxnElementBalance(kin, rdata);
kin.addReaction(rdata);
return true;
}
/**
* Take information from the XML tree, p, about reactions
* and install them into the kinetics object, kin.