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This commit is contained in:
Dave Goodwin
2004-10-09 15:21:43 +00:00
parent b54e7ee72e
commit 56ed18b705
14 changed files with 93 additions and 336 deletions
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4
Cantera/Makefile.in
View File

@@ -12,6 +12,7 @@
build_f90=@BUILD_F90@
build_python=@BUILD_PYTHON@
build_particles=@BUILD_PARTICLES@
build_matlab = @BUILD_MATLAB@
all:
cd src; @MAKE@
@@ -46,6 +47,9 @@ endif
ifeq ($(build_particles),1)
cd cads; @MAKE@ depends
endif
ifeq ($(build_matlab),1)
cd matlab; @MAKE@ depends
endif
install:
cd src; @MAKE@ install

4
Cantera/README.txt
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@@ -2,8 +2,8 @@
This directory contains the source for Cantera and its various
language interfaces.
clib - the library of C-callable functions used by the Python and
Matlab interfaces.
clib - the library of C-callable functions used by the Python and
Matlab interfaces.
cxx - files that are only required for C++ application programs.
matlab - the Cantera Matlab toolbox
python - the Cantera Python package

1
Cantera/clib/src/Cabinet.h
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@@ -6,6 +6,7 @@
#define CT_CABINET_H
#include <vector>
#include "stringUtils.h"
/**
* Template for classes to hold pointers to objects. The Cabinet<M>

24
Cantera/clib/src/ct.cpp
View File

@@ -78,7 +78,10 @@ extern "C" {
}
int DLL_EXPORT phase_setTemperature(int n, double t) {
ph(n)->setTemperature(t);
try {
ph(n)->setTemperature(t);
}
catch(CanteraError) {return -1;}
return 0;
}
@@ -545,7 +548,10 @@ extern "C" {
}
double DLL_EXPORT th_satTemperature(int n, double p) {
return purefluid(n)->satTemperature(p);
try {
return purefluid(n)->satTemperature(p);
}
catch (CanteraError) { return DERR; }
}
double DLL_EXPORT th_satPressure(int n, double t) {
@@ -902,6 +908,15 @@ extern "C" {
catch (CanteraError) { return -1; }
}
int DLL_EXPORT trans_getMolarFluxes(int n, const double* state1,
const double* state2, double delta, double* fluxes) {
try {
trans(n)->getMolarFluxes(state1, state2, delta, fluxes);
return 0;
}
catch (CanteraError) { return -1; }
}
//-------------------- Functions ---------------------------
int DLL_EXPORT import_phase(int nth, int nxml, char* id) {
@@ -959,6 +974,11 @@ extern "C" {
return int(e.size());
}
int DLL_EXPORT showCanteraErrors() {
showErrors();
return 0;
}
int DLL_EXPORT addCanteraDirectory(int buflen, char* buf) {
addDirectory(string(buf));
return 0;

3
Cantera/clib/src/ct.h
View File

@@ -131,6 +131,8 @@ extern "C" {
int DLL_IMPORT trans_getBinDiffCoeffs(int n, int ld, double* d);
int DLL_IMPORT trans_getMultiDiffCoeffs(int n, int ld, double* d);
int DLL_IMPORT trans_setParameters(int n, int type, int k, double* d);
int DLL_IMPORT trans_getMolarFluxes(int n, const double* state1,
const double* state2, double delta, double* fluxes);
int DLL_IMPORT import_phase(int nth, int nxml, char* id);
int DLL_IMPORT import_kinetics(int nxml, char* id,
@@ -138,6 +140,7 @@ extern "C" {
int DLL_IMPORT import_from_file(int nth, int nkin, char* fname, char* db,
char* id, int validate, double threshold);
int DLL_IMPORT getCanteraError(int buflen, char* buf);
int DLL_IMPORT showCanteraErrors();
int DLL_IMPORT addCanteraDirectory(int buflen, char* buf);
int DLL_IMPORT clearStorage();
int DLL_IMPORT delPhase(int n);

3
Cantera/cxx/include/IdealGasMix.h
View File

@@ -13,6 +13,9 @@ namespace Cantera {
public IdealGasPhase, public GasKinetics
{
public:
IdealGasMix() : m_ok(false), m_r(0) {}
IdealGasMix(string infile, string id="") : m_ok(false), m_r(0) {
m_r = get_XML_File(infile);

7
Cantera/cxx/include/Interface.h
View File

@@ -29,7 +29,6 @@ namespace Cantera {
m_ok = true;
}
virtual ~Interface() {}
bool operator!() { return !m_ok;}
@@ -41,6 +40,12 @@ namespace Cantera {
private:
};
inline Interface* importInterface(string infile, string id,
vector<ThermoPhase*> phases) {
return new Interface(infile, id, phases);
}
}

320
Cantera/cxx/include/kinetics.h
View File

@@ -1,320 +1,6 @@
/**
* @file Kinetics.h
*
* $Author$
* $Revision$
* $Date$
*/
// Copyright 2001 California Institute of Technology
/**
* @defgroup kineticsGroup Kinetics
*/
#ifndef CT_KINETICS_H
#define CT_KINETICS_H
#include "ctexceptions.h"
//#include "Phase.h"
#include "ThermoPhase.h"
namespace Cantera {
class ReactionData;
/**
* Public interface for kinetics managers. This class serves as a
* base class to derive 'kinetics managers', which are classes
* that manage homogeneous chemistry within one phase.
*/
class Kinetics {
public:
// typedefs
typedef ThermoPhase thermo_t;
/// Constructor.
Kinetics() : m_ii(0), m_thermo(0), m_index(-1) {}
Kinetics(thermo_t* thermo)
: m_ii(0), m_index(-1) {
if (thermo) {
m_start.push_back(0);
m_thermo.push_back(thermo);
}
}
/// Destructor. Does nothing.
virtual ~Kinetics() {} // delete m_xml; }
int index(){ return m_index; }
void setIndex(int index) { m_index = index; }
//XML_Node& xml() { return *m_xml; }
/// Identifies subclass.
virtual int type() { return 0; }
int start(int n) { return m_start[n]; }
/// Number of reactions
int nReactions() const {return m_ii;}
/// Number of species
int nTotalSpecies() const {
int n=0, np;
np = nPhases();
for (int p = 0; p < np; p++) n += thermo(p).nSpecies();
return n;
}
/**
* Stoichiometric coefficient of species k as a reactant in
* reaction i.
*/
virtual doublereal reactantStoichCoeff(int k, int i) const {
err("reactantStoichCoeff");
return -1.0;
}
/**
* Stoichiometric coefficient of species k as a product in
* reaction i.
*/
virtual doublereal productStoichCoeff(int k, int i) const {
err("productStoichCoeff");
return -1.0;
}
/**
* Returns a read-only reference to the vector of reactant
* index numbers for reaction i.
*/
virtual const vector_int& reactants(int i) const {
return m_reactants[i];
}
virtual const vector_int& products(int i) const {
return m_products[i];
}
/**
* Flag specifying the type of reaction. The legal values and
* their meaning are specific to the particular kinetics
* manager.
*/
virtual int reactionType(int i) const {
err("reactionType");
return -1;
}
/**
* @name Reaction Rates Of Progress
*/
//@{
/**
* Forward rates of progress.
* Return the forward rates of progress in array fwdROP, which
* must be dimensioned at least as large as the total number
* of reactions.
*/
virtual void getFwdRatesOfProgress(doublereal* fwdROP) {
err("getFwdRatesOfProgress");
}
/**
* Reverse rates of progress.
* Return the reverse rates of progress in array revROP, which
* must be dimensioned at least as large as the total number
* of reactions.
*/
virtual void getRevRatesOfProgress(doublereal* revROP) {
err("getRevRatesOfProgress");
}
/**
* Net rates of progress. Return the net (forward - reverse)
* rates of progress in array netROP, which must be
* dimensioned at least as large as the total number of
* reactions.
*/
virtual void getNetRatesOfProgress(doublereal* netROP) {
err("getNetRatesOfProgress");
}
/**
* True if reaction i has been declared to be reversible. If
* isReversible(i) is false, then the reverse rate of progress
* for reaction i is always zero.
*/
virtual bool isReversible(int i){return false;}
/**
* Species creation rates [kmol/m^3]. Return the species
* creation rates in array cdot, which must be
* dimensioned at least as large as the total number of
* species.
*
*/
virtual void getCreationRates(doublereal* cdot) {
err("getCreationRates");
}
/**
* Species destruction rates [kmol/m^3]. Return the species
* destruction rates in array ddot, which must be
* dimensioned at least as large as the total number of
* species.
*
*/
virtual void getDestructionRates(doublereal* ddot) {
err("getDestructionRates");
}
/**
* Species net production rates [kmol/m^3]. Return the species
* net production rates (creation - destruction) in array
* wdot, which must be dimensioned at least as large as the
* total number of species.
*/
virtual void getNetProductionRates(doublereal* wdot) {
err("getNetProductionRates");
}
/**
* Equilibrium constants. Return the equilibrium constants of
* the reactions in concentration units in array kc, which
* must be dimensioned at least as large as the total number
* of reactions.
*/
virtual void getEquilibriumConstants(doublereal* kc) {
err("getEquilibriumConstants");
}
//@}
/**
* @name Reaction Mechanism Construction
*/
//@{
/**
* Get the nth Phase object.
*/
//phase_t& phase(int n=0) { return *m_phase[n]; }
//const phase_t& phase(int n=0) const { return *m_phase[n]; }
int nPhases() const { return m_thermo.size(); }
int phaseIndex(string ph) { return m_phaseindex[ph] - 1; }
/**
* Add a phase.
*/
void addPhase(thermo_t& thermo) {
if (m_thermo.size() > 0) {
m_start.push_back(m_start.back()
+ m_thermo.back()->nSpecies());
}
else {
m_start.push_back(0);
}
m_thermo.push_back(&thermo);
m_phaseindex[m_thermo.back()->id()] = nPhases();
}
thermo_t& thermo(int n=0) { return *m_thermo[n]; }
const thermo_t& thermo(int n=0) const { return *m_thermo[n]; }
thermo_t& phase(int n=0) { return *m_thermo[n]; }
const thermo_t& phase(int n=0) const { return *m_thermo[n]; }
int speciesIndex(int k, int n) {
return m_start[n] + k;
}
int speciesIndex(string nm, string ph = "<any>") {
int np = 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>") {
k = thermo(n).speciesIndex(nm);
if (k >= 0) return k + m_start[n];
}
}
return -2;
}
/**
* Prepare to add reactions.
*/
virtual void init() {err("init");}
/// Finished adding reactions. Prepare for use.
virtual void finalize() {err("finalize");}
virtual void addReaction(const ReactionData& r) {err("addReaction");}
virtual string reactionString(int i) const {
err("reactionString"); return "<null>";
}
virtual const vector<grouplist_t>& reactantGroups(int i)
{ err("reactantGroups"); return m_dummygroups; }
virtual const vector<grouplist_t>& productGroups(int i)
{ err("productGroups"); return m_dummygroups; }
/**
* @name Altering Reaction Rates
*
* These methods alter reaction rates. They are designed
* primarily for carrying out sensitivity analysis.
*/
//@{
/// The current value of the multiplier for reaction i.
doublereal multiplier(int i) const {return m_perturb[i];}
/// Set the multiplier for reaction i to f.
void setMultiplier(int i, doublereal f) {m_perturb[i] = f;}
//@}
void incrementRxnCount() { m_ii++; m_perturb.push_back(1.0); }
virtual bool ready() const {return false;}
protected:
int m_ii;
vector_fp m_perturb;
vector<vector_int> m_reactants;
vector<vector_int> m_products;
vector<thermo_t*> m_thermo;
vector_int m_start;
// XML_Node* m_xml;
map<string, int> m_phaseindex;
int m_index;
private:
vector<grouplist_t> m_dummygroups;
void err(string m) const {
throw CanteraError("Kinetics::"+m,"Base class method called.");
}
};
typedef Kinetics kinetics_t;
}
#ifndef CXX_INCL_KINETICS
#define CXX_INCL_KINETICS
#include "kernel/Kinetics.h"
#endif

10
Cantera/python/examples/dustygas.py
View File

@@ -26,5 +26,13 @@ d.set(porosity = 0.2, tortuosity = 4.0,
pore_radius = 1.5e-7, diameter = 1.5e-6) # lengths in meters
# print the multicomponent diffusion coefficients
print d.multiDiffCoeffs()
#print d.multiDiffCoeffs()
# compute molar species fluxes
state1 = g.saveState()
g.set(P = 1.2*OneAtm)
state2 = g.saveState()
delta = 0.001
print d.molarFluxes(state1, state1, delta)

1
Cantera/python/src/methods.h
View File

@@ -80,6 +80,7 @@ static PyMethodDef ct_methods[] = {
{"tran_mixDiffCoeffs", py_mixDiffCoeffs, METH_VARARGS},
{"tran_multiDiffCoeffs", py_multiDiffCoeffs, METH_VARARGS},
{"tran_setParameters", py_setParameters, METH_VARARGS},
{"tran_getMolarFluxes", py_getMolarFluxes, METH_VARARGS},
{"get_Cantera_Error", ct_get_cantera_error, METH_VARARGS},
//{"ct_print", ct_print, METH_VARARGS},

3
ext/tpx/Makefile.in
View File

@@ -7,7 +7,8 @@ OBJDIR = .
CXX_FLAGS = @CXXFLAGS@ $(CXX_OPT)
COBJS = Methane.o Nitrogen.o Oxygen.o Water.o Hydrogen.o lk.o Sub.o utils.o
COBJS = Methane.o Nitrogen.o Oxygen.o Water.o Hydrogen.o RedlichKwong.o \
lk.o Sub.o utils.o
FOBJS =

6
ext/tpx/Sub.cpp
View File

@@ -129,11 +129,11 @@ namespace tpx {
double TolAbsH = 0.0001; // J/kg
double TolAbsU = 0.0001;
double TolAbsS = 1.e-6;
double TolAbsS = 1.e-7;
double TolAbsP = 0.000; // Pa
double TolAbsV = 1.e-7;
double TolAbsV = 1.e-8;
double TolAbsT = 1.e-3;
double TolRel = 3.e-7;
double TolRel = 3.e-8;
void Substance::Set(int XY, double x0, double y0) {
double temp;

1
ext/tpx/subs.h
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@@ -7,6 +7,7 @@
#include "Nitrogen.h"
#include "Oxygen.h"
#include "Water.h"
#include "RedlichKwong.h"
// #include "lk.h"
#endif

42
ext/tpx/utils.cpp
View File

@@ -3,20 +3,44 @@
namespace tpx {
static string lowercase(string s) {
size_t i, n = s.size();
string lc(s);
for (int i = 0; i < n; i++) lc[i] = tolower(s[i]);
return lc;
}
Substance * GetSub(int isub) {
if (isub == 0)
return new water;
Substance* GetSubstanceByName(string name) {
string lcname = lowercase(name);
if (lcname == "water")
return new water;
else if (lcname == "nitrogen")
return new nitrogen;
else if (lcname == "methane")
return new methane;
else if (lcname == "hydrogen")
return new hydrogen;
else if (lcname == "oxygen")
return new oxygen;
else if (lcname == "rk")
return new RedlichKwong;
}
Substance * GetSub(int isub) {
if (isub == 0)
return new water;
else if (isub == 1)
return new nitrogen;
return new nitrogen;
else if (isub == 2)
return new methane;
return new methane;
else if (isub == 3)
return new hydrogen;
return new hydrogen;
else if (isub == 4)
return new oxygen;
// else if (isub == 5)
// return new HFC134a;
return new oxygen;
// else if (isub == 5)
// return new HFC134a;
else if (isub == 6)
return new RedlichKwong;
else
return 0;
}