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This commit is contained in:
Dave Goodwin 2005-07-14 18:48:57 +00:00
parent 673513edae
commit d0de362e22
8 changed files with 48 additions and 37 deletions
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17
Cantera/src/Kinetics.cpp
View file

@ -23,23 +23,22 @@ namespace Cantera {
Kinetics::Kinetics() : m_ii(0), m_thermo(0),
m_index(-1), m_surfphase(-1) {}
m_index(-1), m_surfphase(-1), m_rxnphase(-1),
m_mindim(4) {}
Kinetics::Kinetics(thermo_t* thermo) :
m_ii(0),
m_index(-1),
m_surfphase(-1) ,
m_rxnphase(0)
m_rxnphase(0), m_mindim(4)
{
if (thermo) {
addPhase(*thermo);
}
deprecatedMethod("Kinetics","Kinetics(thermo_t*)","Kinetics()");
removeAtVersion("Kinetics(thermo_t*)","1.6.0");
}
/**
* Destructor. Does nothing.
*/
Kinetics::~Kinetics(){}
/**
@ -189,6 +188,14 @@ namespace Cantera {
else {
m_start.push_back(0);
}
// the phase with lowest dimensionality is assumed to be the
// phase/interface at which reactions take place
if (thermo.nDim() <= m_mindim) {
m_mindim = thermo.nDim();
m_rxnphase = nPhases();
}
// there should only be one surface phase
int ptype = -100;
if (type() == cEdgeKinetics) ptype = cEdge;

37
Cantera/src/Kinetics.h
View file

@ -25,11 +25,11 @@ namespace Cantera {
/// @section kinmodman Models and Managers
///
/// A kinetics manager is a C++ class that implements a kinetics
/// model, which is a set of mathematical equation describing how
/// various kinetic quanities are to be computed -- reaction
/// rates, species production rates, etc. Many different kinetics
/// models might be defined to handle different types of kinetic
/// processes. For example, one kinetics model might use
/// model; a kinetics model is a set of mathematical equation
/// describing how various kinetic quanities are to be computed --
/// reaction rates, species production rates, etc. Many different
/// kinetics models might be defined to handle different types of
/// kinetic processes. For example, one kinetics model might use
/// expressions valid for elementary reactions in ideal gas
/// mixtures. It might, for example, require the reaction orders
/// to be integral and equal to the forward stoichiometric
@ -64,16 +64,6 @@ namespace Cantera {
/// kinetics manager classes should have a common set of public
/// methods, but differ in how they implement these methods.
///
/// All kinetics manager classes derive from a common base class
/// (class Kinetics). The primary purpose of class Kinetics is to
/// define the common public interface for the family of kinetics
/// managers. For example, Kinetics defines a method
/// getNetProductionRates that every family member is required to
/// implement. The details of how it is implemented are left to
/// the individual manager, but the end result must be that the
/// net production rates for each species are written to an output
/// array.
///
/// A kinetics manager computes reaction rates of progress,
/// species production rates, equilibrium constants, and similar
/// quantities for a reaction mechanism. All kinetics manager
@ -142,7 +132,7 @@ namespace Cantera {
/// Default constructor.
Kinetics();
/// This Constructor initializes with a starting phase.
/// This constructor initializes with a starting phase.
/// @deprecated
Kinetics(thermo_t* thermo);
@ -155,7 +145,7 @@ namespace Cantera {
/// mix_defs.h.
virtual int type() { return 0; }
/// Number of reactions in the reaction mechanism
/// Number of reactions in the reaction mechanism.
int nReactions() const {return m_ii;}
//@}
@ -182,10 +172,15 @@ namespace Cantera {
*
* If a -1 is returned, then the phase is not defined in
* the Kinetics object.
* @todo (HKM -> unfound object will create another entry in the
* map, suggest rewriting this function)
*/
int phaseIndex(string ph) { return m_phaseindex[ph] - 1; }
int phaseIndex(string ph) {
if (m_phaseindex.find(ph) == m_phaseindex.end()) {
return -1;
}
else {
return m_phaseindex[ph] - 1;
}
}
/**
* This returns the integer index of the phase which has
@ -803,6 +798,8 @@ namespace Cantera {
*/
int m_rxnphase;
/// number of spatial dimensions of lowest-dimensional phase.
int m_mindim;
private:

5
Cantera/src/MultiPhaseEquil.cpp
View file

@ -735,15 +735,13 @@ namespace Cantera {
// don't require formation reactions for solution species
// present in trace amounts to be equilibrated
if (!isStoichPhase(ik) && fabs(moles(ik)) <= Tiny)
if (!isStoichPhase(ik) && fabs(moles(ik)) <= SmallNumber)
err = 0.0;
// for stoichiometric phase species, no error if not present and
// delta G for the formation reaction is positive
else if (isStoichPhase(ik) && moles(ik) <= 0.0 &&
m_deltaG_RT[j] >= 0.0) err = 0.0;
//else err = fabs(m_deltaG_RT[j]);
//}
else {
err = fabs(m_deltaG_RT[j]);
}
@ -751,7 +749,6 @@ namespace Cantera {
maxerr = err;
}
}
return maxerr;
}
}

7
Cantera/src/MultiPhaseEquil.h
View file

@ -104,16 +104,17 @@ namespace Cantera {
inline doublereal equilibrate(MultiPhase& s, int XY,
doublereal tol = 1.0e-9, int maxsteps = 1000, int loglevel = 0) {
s.init();
//MultiPhaseEquil e(&s);
if (XY == TP || XY == HP) {
writelog("in equilibrate(MultiPhase, ...)\n");
if (XY == TP || XY == HP || XY == SP || XY == TV) {
double err = s.equilibrate(XY, tol, maxsteps, maxsteps, loglevel);
if (loglevel > 0) {
writelog("writing log file\n");
write_logfile("equilibrate.html");
}
return err;
}
else {
throw CanteraError("equilibrate","only fixed T, P supported");
throw CanteraError("equilibrate","unsupported option");
return -1.0;
}
}

2
Cantera/src/ct_defs.h
View file

@ -47,7 +47,7 @@ using namespace ct;
*/
namespace Cantera {
#define CANTERA_VERSION 1.6
//#define CANTERA_VERSION 1.6
// use kg-moles, rather than g-moles.

2
Cantera/src/ctexceptions.h
View file

@ -39,7 +39,7 @@ namespace Cantera {
};
void deprecatedMethod(string classnm, string oldnm, string newnm);
void removeAtVersion(string func, string version);
}
#endif

12
Cantera/src/misc.cpp
View file

@ -561,6 +561,15 @@ namespace Cantera {
}
void removeAtVersion(string func, string version) {
if (version >= "CANTERA_VERSION") {
writelog("Removed procedure: "+func+"\n");
writelog("Removed in version: "+version+"\n");
throw CanteraError("removeAtVersion","procedure has been removed.");
}
}
/// @defgroup logs Diagnostic Output
///
/// Writing diagnostic information to the screen or to a file.
@ -639,7 +648,6 @@ namespace Cantera {
///
//////////////////////////////////////////////////////////////////
/// Create a new group for log messages. Usually this is called
/// upon entering the function, with the title parameter equal to
/// the name of the function or method. Subsequent messages
@ -689,6 +697,7 @@ namespace Cantera {
/// file will be overwritten. will be appended to the name.
/// @ingroup HTML_logs
void write_logfile(string file) {
if (!__app->xmllog) return;
string::size_type idot = file.rfind('.');
string ext = "";
string nm = file;
@ -730,6 +739,5 @@ namespace Cantera {
__app->current = 0;
}
}
///
}

3
Cantera/src/stringUtils.cpp
View file

@ -102,7 +102,8 @@ namespace Cantera {
s = "";
}
nm = stripws(name);
if (x[nm] == 0.0) {
if (x.find(nm) == x.end()) {
//if (x[nm] == 0.0) {
throw CanteraError("parseCompString",
"unknown species " + nm);
}