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This commit is contained in:
Dave Goodwin 2004-10-12 12:56:32 +00:00
parent a5ad3cb463
commit b21ad9c412
5 changed files with 138 additions and 83 deletions
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10
Cantera/fortran/src/cantera.f90
View file

@ -1,3 +1,8 @@
! This module is the only 'public' one - i.e., the only one visible in
! an application program. It's primary purpose is to provide generic
! procedure names that map to specific procedures depending on the
! argument types.
MODULE CANTERA
USE cantera_thermo
@ -348,6 +353,11 @@ MODULE CANTERA
MODULE PROCEDURE ctstring_setState_TPX
END INTERFACE setState_TPX
INTERFACE setState_TRY
MODULE PROCEDURE ctthermo_setState_TRY
MODULE PROCEDURE ctstring_setState_TRY
END INTERFACE setState_TRY
INTERFACE setState_UV
MODULE PROCEDURE ctthermo_setState_UV
END INTERFACE setState_UV

23
Cantera/fortran/src/cantera_thermo.f90
View file

@ -342,6 +342,29 @@ contains
call ctthermo_setPressure(self, p)
end subroutine ctstring_setState_TPX
subroutine ctthermo_setState_TRY(self, t, rho, y)
implicit none
type(phase_t), intent(inout) :: self
double precision, intent(in) :: t
double precision, intent(in) :: rho
double precision, intent(in) :: y(*)
call ctthermo_setTemperature(self, t)
call ctthermo_setMassFractions(self, y)
call ctthermo_setDensity(self, rho)
end subroutine ctthermo_setState_TRY
subroutine ctstring_setState_TRY(self, t, rho, y)
implicit none
type(phase_t), intent(inout) :: self
double precision, intent(in) :: t
double precision, intent(in) :: rho
character*(*), intent(in) :: y
call ctthermo_setTemperature(self, t)
call ctthermo_setMassFractionsByName(self, y)
call ctthermo_setDensity(self, rho)
end subroutine ctstring_setState_TRY
subroutine ctthermo_setState_HP(self, h, p)
implicit none
type(phase_t), intent(inout) :: self

2
Cantera/matlab/cantera/examples/surfreactor.m
View file

@ -60,7 +60,7 @@ for n = 1:100
tim(n) = t;
temp(n) = temperature(r);
pres(n) = pressure(r);
cov(n,:) = coverages(surf)';
cov(n,:) = coverages(surf)';
x(n,:) = moleFraction(gas,names);
end
disp(['CPU time = ' num2str(cputime - t0)]);

93
Cantera/src/Kinetics.h
View file

@ -31,6 +31,10 @@ namespace Cantera {
/// that manage homogeneous chemistry within one phase, or
/// heterogeneous chemistry at one interface.
///
// Note: Implementations for methods not implemented here may be
// found in KineticsFactory.cpp
class Kinetics {
public:
@ -190,15 +194,7 @@ namespace Cantera {
* the kinetics manager. If k is out of bounds, the string
* "<unknown>" is returned.
*/
string kineticsSpeciesName(int k) const {
int np = m_start.size();
for (int n = np-1; n >= 0; n--) {
if (k >= m_start[n]) {
return thermo(n).speciesName(k - m_start[n]);
}
}
return "<unknown>";
}
string kineticsSpeciesName(int k) const;
/**
* This routine will look up a species number based on
@ -214,28 +210,7 @@ namespace Cantera {
* the value -1 is returned.
* - If no match is found in any phase, the value -2 is returned.
*/
int kineticsSpeciesIndex(string nm, string ph = "<any>") const {
int np = static_cast<int>(m_thermo.size());
int k;
string id;
for (int n = 0; n < np; n++) {
id = thermo(n).id();
if (ph == id) {
k = thermo(n).speciesIndex(nm);
if (k < 0) return -1;
return k + m_start[n];
}
else if (ph == "<any>") {
/*
* Call the speciesIndex() member function of the
* ThermoPhase object to find a match.
*/
k = thermo(n).speciesIndex(nm);
if (k >= 0) return k + m_start[n];
}
}
return -2;
}
int kineticsSpeciesIndex(string nm, string ph = "<any>") const;
/**
* This function looks up the string name of a species and
@ -243,16 +218,7 @@ namespace Cantera {
* phase where the species resides.
* Will throw an error if the species string doesn't match.
*/
thermo_t& speciesPhase(string nm) {
int np = static_cast<int>(m_thermo.size());
int k;
string id;
for (int n = 0; n < np; n++) {
k = thermo(n).speciesIndex(nm);
if (k >= 0) return thermo(n);
}
throw CanteraError("speciesPhase", "unknown species "+nm);
}
thermo_t& speciesPhase(string nm);
/**
* This function takes as an argument the kineticsSpecies index
@ -269,16 +235,7 @@ namespace Cantera {
* manager) and returns the index of the phase owning the
* species.
*/
int speciesPhaseIndex(int k) {
int np = m_start.size();
for (int n = np-1; n >= 0; n--) {
if (k >= m_start[n]) {
return n;
}
}
throw CanteraError("speciesPhaseIndex",
"illegal species index: "+int2str(k));
}
int speciesPhaseIndex(int k);
//@}
@ -561,32 +518,7 @@ namespace Cantera {
* index of the phase within the kinetics
* manager object as the value.
*/
void addPhase(thermo_t& thermo) {
// if not the first thermo object, set the start position
// to that of the last object added + the number of its species
if (m_thermo.size() > 0) {
m_start.push_back(m_start.back()
+ m_thermo.back()->nSpecies());
}
// otherwise start at 0
else {
m_start.push_back(0);
}
// there should only be one surface phase
int ptype = -100;
if (type() == cEdgeKinetics) ptype = cEdge;
else if (type() == cInterfaceKinetics) ptype = cSurf;
if (thermo.eosType() == ptype) {
if (m_surfphase >= 0) {
throw CanteraError("Kinetics::addPhase",
"cannot add more than one surface phase");
}
m_surfphase = nPhases();
}
m_thermo.push_back(&thermo);
m_phaseindex[m_thermo.back()->id()] = nPhases();
}
void addPhase(thermo_t& thermo);
/**
* Prepare the class for the addition of reactions. This function
@ -725,11 +657,8 @@ namespace Cantera {
private:
vector<grouplist_t> m_dummygroups;
void err(string m) const {
throw CanteraError("Kinetics::" + m,
"The default Base class method was called, when "
"the inherited class's method should have been called");
}
void err(string m) const;
};
typedef Kinetics kinetics_t;

93
Cantera/src/KineticsFactory.cpp
View file

@ -25,6 +25,99 @@
namespace Cantera {
//---------- class Kinetics methods ------------------
string Kinetics::kineticsSpeciesName(int k) const {
int np = m_start.size();
for (int n = np-1; n >= 0; n--) {
if (k >= m_start[n]) {
return thermo(n).speciesName(k - m_start[n]);
}
}
return "<unknown>";
}
int Kinetics::kineticsSpeciesIndex(string nm, string ph) const {
int np = static_cast<int>(m_thermo.size());
int k;
string id;
for (int n = 0; n < np; n++) {
id = thermo(n).id();
if (ph == id) {
k = thermo(n).speciesIndex(nm);
if (k < 0) return -1;
return k + m_start[n];
}
else if (ph == "<any>") {
/*
* Call the speciesIndex() member function of the
* ThermoPhase object to find a match.
*/
k = thermo(n).speciesIndex(nm);
if (k >= 0) return k + m_start[n];
}
}
return -2;
}
thermo_t& Kinetics::speciesPhase(string nm) {
int np = static_cast<int>(m_thermo.size());
int k;
string id;
for (int n = 0; n < np; n++) {
k = thermo(n).speciesIndex(nm);
if (k >= 0) return thermo(n);
}
throw CanteraError("speciesPhase", "unknown species "+nm);
}
int Kinetics::speciesPhaseIndex(int k) {
int np = m_start.size();
for (int n = np-1; n >= 0; n--) {
if (k >= m_start[n]) {
return n;
}
}
throw CanteraError("speciesPhaseIndex",
"illegal species index: "+int2str(k));
}
void Kinetics::addPhase(thermo_t& thermo) {
// if not the first thermo object, set the start position
// to that of the last object added + the number of its species
if (m_thermo.size() > 0) {
m_start.push_back(m_start.back()
+ m_thermo.back()->nSpecies());
}
// otherwise start at 0
else {
m_start.push_back(0);
}
// there should only be one surface phase
int ptype = -100;
if (type() == cEdgeKinetics) ptype = cEdge;
else if (type() == cInterfaceKinetics) ptype = cSurf;
if (thermo.eosType() == ptype) {
if (m_surfphase >= 0) {
throw CanteraError("Kinetics::addPhase",
"cannot add more than one surface phase");
}
m_surfphase = nPhases();
}
m_thermo.push_back(&thermo);
m_phaseindex[m_thermo.back()->id()] = nPhases();
}
void Kinetics::err(string m) const {
throw CanteraError("Kinetics::" + m,
"The default Base class method was called, when "
"the inherited class's method should have been called");
}
//-----------------------------------------------------
KineticsFactory* KineticsFactory::__factory = 0;
static int ntypes = 5;