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minor cleanup

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This commit is contained in:
Dave Goodwin 2005-01-05 21:04:52 +00:00
parent 1a333dcc7c
commit d77534a8ef
18 changed files with 139 additions and 288 deletions
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2
Cantera/clib/src/ctmultiphase.cpp
View file

@ -57,7 +57,7 @@ static bool checkElement(int i, int m) {
static bool checkPhase(int i, int n) {
try {
if (n < 0 || n >= _mix(i)->nPhases())
if (n < 0 || n >= int(_mix(i)->nPhases()))
throw CanteraError("checkPhase",
"illegal phase index ("+int2str(n)+") ");
return true;

8
Cantera/python/Cantera/OneD/__init__.py
View file

@ -2,9 +2,9 @@
The classes in this package implement one-dimensional reacting flow problems.
"""
from onedim import *
from BurnerFlame import BurnerFlame
from BurnerDiffFlame import BurnerDiffFlame
from CounterFlame import CounterFlame
from StagnationFlow import StagnationFlow
#from BurnerFlame import BurnerFlame
#from BurnerDiffFlame import BurnerDiffFlame
#from CounterFlame import CounterFlame
#from StagnationFlow import StagnationFlow

15
Cantera/python/Cantera/__init__.py
View file

@ -4,7 +4,6 @@
"""
import types
#ok = 0
from constants import *
from exceptions import *
from gases import *
@ -12,15 +11,21 @@ from set import set
from importFromFile import *
from mixture import Mixture
from num import *
def writeCSV(f, list):
"""Write list items to file 'f' in comma-separated-value format."""
"""
Write list items to file 'f' in
comma-separated-value format. Strings will be written as-is, and
other types of objects will be converted to strings and then
written. Each call to writeCSV writes one line of the file.
"""
for item in list:
if type(item) == types.StringType:
f.write(item+', ')
else:
f.write(`item`+', ')
f.write('\n')
f.write('\n')
def table(keys, values):
@ -43,8 +48,8 @@ def refCount(a):
return _cantera.ct_refcnt(a)
def addDirectory(dir):
"""Add a directory to search for Cantera data files."""
import _cantera
return _cantera.ct_addDirectory(dir)
#if ctdata:
# addDirectory(ctdata)

13
Cantera/python/Cantera/solve.py
View file

@ -1,12 +1,17 @@
#
# Solve a steady-state problem by combined damped Newton
# iteration and time integration.
#
""" Solve a steady-state problem by combined damped Newton iteration
and time integration. Function solve is no longer used, now that the
functional equivalent has been added to the Cantera C++ kernel. """
from Cantera import CanteraError
from Cantera.num import array
import math, types
print
"""
module solve is deprecated, and may be removed in a future release. If you
use it and do not want it removed, send an e-mail to cantera-help@caltech.edu.
"""
def solve(sim, loglevel = 0, refine_grid = 1, plotfile = '', savefile = ''):
"""
Solve a steady-state problem by combined damped Newton iteration

2
Cantera/python/Cantera/units.py
View file

@ -1,3 +1,5 @@
"""Conversion factors to SI (m, kg, kmol, s)"""
from constants import Avogadro, GasConstant
kmol = 1.0

1
Cantera/python/examples/flame1.py
View file

@ -6,6 +6,7 @@
#
from Cantera import *
from Cantera.OneD import *
from Cantera.OneD.BurnerFlame import BurnerFlame
################################################################
#

1
Cantera/python/examples/flame2.py
View file

@ -4,6 +4,7 @@
#
from Cantera import *
from Cantera.OneD import *
from Cantera.OneD.BurnerFlame import BurnerFlame
################################################################
#

2
Cantera/python/examples/npflame1.py
View file

@ -6,6 +6,8 @@
#
from Cantera import *
from Cantera.OneD import *
from Cantera.OneD.CounterFlame import CounterFlame
from Cantera.num import array
##################################################################
# parameter values

1
Cantera/python/examples/stflame1.py
View file

@ -18,6 +18,7 @@
from Cantera import *
from Cantera.OneD import *
from Cantera.OneD.StagnationFlow import StagnationFlow
################################################################
#

17
Cantera/src/ChemEquil.h
View file

@ -23,6 +23,8 @@
#include "ThermoPhase.h"
#include "DenseMatrix.h"
#include "MultiPhaseEquil.h"
namespace Cantera {
int _equilflag(const char* xy);
@ -152,9 +154,18 @@ namespace Cantera {
* calculation.
*/
inline void equilibrate(thermo_t& s, int XY) {
ChemEquil e;
e.equilibrate(s,XY);
s.setElementPotentials(e.elementPotentials());
if (XY == TP) {
MultiPhase mix;
mix.addPhase(&s, 1.0);
mix.setTemperature(s.temperature());
mix.setPressure(s.pressure());
equilibrate(mix, XY);
}
else {
ChemEquil e;
e.equilibrate(s,XY);
s.setElementPotentials(e.elementPotentials());
}
}
/**

2
Cantera/src/Makefile.in
View file

@ -27,7 +27,7 @@ BASE = State.o Elements.o Constituents.o stringUtils.o misc.o importCTML.o
xml.o Phase.o DenseMatrix.o ctml.o funcs.o ctvector.o phasereport.o ct2ctml.o
# thermodynamic properties
THERMO = $(BASE) ThermoPhase.o IdealGasPhase.o ConstDensityThermo.o StoichSubstance.o PureFluidPhase.o SpeciesThermoFactory.o ThermoFactory.o
THERMO = $(BASE) ThermoPhase.o IdealGasPhase.o ConstDensityThermo.o StoichSubstance.o PureFluidPhase.o SpeciesThermoFactory.o ThermoFactory.o MultiPhase.o
# homogeneous kinetics
KINETICS = GRI_30_Kinetics.o KineticsFactory.o GasKinetics.o FalloffFactory.o \

237
Cantera/src/MultiPhase.h
View file

@ -1,11 +1,9 @@
#ifndef CT_MULTIPHASE_H
#define CT_MULTIPHASE_H
#include "ThermoPhase.h"
#include "ct_defs.h"
#include "DenseMatrix.h"
#include "stringUtils.h"
#include <iostream>
#include "ThermoPhase.h"
namespace Cantera {
@ -39,51 +37,7 @@ namespace Cantera {
/// Add a phase to the mixture.
/// @param p pointer to the phase object
/// @param moles total number of moles of all species in this phase
void addPhase(phase_t* p, doublereal moles) {
if (m_init) {
throw CanteraError("addPhase",
"phases cannot be added after init() has been called.");
}
// save the pointer to the phase object
m_phase.push_back(p);
// store its number of moles
m_moles.push_back(moles);
// update the number of phases and the total number of
// species
m_np = m_phase.size();
m_nsp += p->nSpecies();
// determine if this phase has new elements
// for each new element, add an entry in the map
// from names to index number + 1:
string ename;
// iterate over the elements in this phase
index_t m, nel = p->nElements();
for (m = 0; m < nel; m++) {
ename = p->elementName(m);
// if no entry is found for this element name, then
// it is a new element. In this case, add the name
// to the list of names, increment the element count,
// and add an entry to the name->(index+1) map.
if (m_enamemap[ename] == 0) {
m_enamemap[ename] = m_nel + 1;
m_enames.push_back(ename);
m_nel++;
}
}
if (m_temp == 0.0 && p->temperature() > 0.0) {
m_temp = p->temperature();
m_press = p->pressure();
}
//init();
}
void addPhase(phase_t* p, doublereal moles);
int nElements() { return int(m_nel); }
string elementName(int m) { return m_enames[m]; }
@ -103,49 +57,9 @@ namespace Cantera {
copy(m_moleFractions.begin(), m_moleFractions.end(), x);
}
/// Process phases and build atomic composition array. After
/// init() has been called, no more phases may be added.
void init() {
if (m_init) return;
index_t ip, kp, k = 0, nsp, m;
int mlocal;
string sym;
// allocate space for the atomic composition matrix
m_atoms.resize(m_nel, m_nsp, 0.0);
m_moleFractions.resize(m_nsp, 0.0);
// iterate over the elements
for (m = 0; m < m_nel; m++) {
sym = m_enames[m];
k = 0;
// iterate over the phases
for (ip = 0; ip < m_np; ip++) {
phase_t* p = m_phase[ip];
nsp = p->nSpecies();
mlocal = p->elementIndex(sym);
for (kp = 0; kp < nsp; kp++) {
if (mlocal >= 0) {
m_atoms(m, k) = p->nAtoms(kp, mlocal);
}
if (m == 0) {
m_snames.push_back(p->speciesName(kp));
if (kp == 0) {
m_spstart.push_back(m_spphase.size());
}
m_spphase.push_back(ip);
}
k++;
}
}
}
/// set the initial composition within each phase to the
/// mole fractions stored in the phase objects
m_init = true;
updateMoleFractions();
}
void init();
/// Moles of phase n.
doublereal phaseMoles(index_t n) {
@ -160,27 +74,10 @@ namespace Cantera {
/// Return a reference to phase n. The state of phase n is
/// also updated to match the state stored locally in the
/// mixture object.
phase_t& phase(index_t n) {
if (!m_init) init();
m_phase[n]->setState_TPX(m_temp, m_press,
m_moleFractions.begin() + m_spstart[n]);
return *m_phase[n];
}
/// Return a const reference to phase n.
//const phase_t& phase(index_t n) const {
// if (!m_init) init();
// m_phase[n]->setState_TPX(m_temp,
// m_press, m_moleFractions.begin() + m_spstart[n]);
// return *m_phase[n];
//}
phase_t& phase(index_t n);
/// Moles of species \c k.
doublereal speciesMoles(index_t k) {
if (!m_init) init();
index_t ip = m_spphase[k];
return m_moles[ip]*m_moleFractions[k];
}
doublereal speciesMoles(index_t k);
/// Index of the species belonging to phase number \c p
/// with index \c k within the phase.
@ -190,42 +87,15 @@ namespace Cantera {
/// Total moles of element m, summed over all
/// phases
doublereal elementMoles(index_t m) {
doublereal sum = 0.0, phasesum;
index_t i, k = 0, ik, nsp;
for (i = 0; i < m_np; i++) {
phasesum = 0.0;
nsp = m_phase[i]->nSpecies();
for (ik = 0; ik < nsp; ik++) {
k = speciesIndex(ik, i);
phasesum += m_atoms(m,k)*m_moleFractions[k];
}
sum += phasesum * m_moles[i];
}
return sum;
}
doublereal elementMoles(index_t m);
/// Chemical potentials. Write into array \c mu the chemical
/// potentials of all species [J/kmol].
void getChemPotentials(doublereal* mu) {
index_t i, loc = 0;
updatePhases();
for (i = 0; i < m_np; i++) {
m_phase[i]->getChemPotentials(mu + loc);
loc += m_phase[i]->nSpecies();
}
}
void getChemPotentials(doublereal* mu);
/// Chemical potentials. Write into array \c mu the chemical
/// potentials of all species [J/kmol].
void getStandardChemPotentials(doublereal* mu) {
index_t i, loc = 0;
updatePhases();
for (i = 0; i < m_np; i++) {
m_phase[i]->getStandardChemPotentials(mu + loc);
loc += m_phase[i]->nSpecies();
}
}
void getStandardChemPotentials(doublereal* mu);
/// Temperature [K].
doublereal temperature() {
@ -247,25 +117,13 @@ namespace Cantera {
updatePhases();
}
doublereal gibbs() {
index_t i;
doublereal sum = 0.0;
updatePhases();
for (i = 0; i < m_np; i++)
sum += m_phase[i]->gibbs_mole() * m_moles[i];
return sum;
}
doublereal gibbs();
index_t nPhases() {
return m_np;
}
bool solutionSpecies(index_t k) {
if (m_phase[m_spphase[k]]->nSpecies() > 1)
return true;
else
return false;
}
bool solutionSpecies(index_t k);
index_t speciesPhaseIndex(index_t k) {
return m_spphase[k];
@ -275,83 +133,22 @@ namespace Cantera {
return m_moleFractions[k];
}
void updateMoleFractions() {
if (!m_init) init();
// save the current mole fractions for each phase
index_t ip, loc = 0;
for (ip = 0; ip < m_np; ip++) {
phase_t* p = m_phase[ip];
p->getMoleFractions(m_moleFractions.begin() + loc);
loc += p->nSpecies();
}
}
void updateMoleFractions();
void setPhaseMoleFractions(index_t n, doublereal* x) {
phase_t* p = m_phase[n];
p->setState_TPX(m_temp, m_press, x);
}
void setPhaseMoleFractions(index_t n, doublereal* x);
void setMolesByName(compositionMap& xMap) {
int kk = nSpecies();
doublereal x;
vector_fp mf(kk, 0.0);
for (int k = 0; k < kk; k++) {
x = xMap[speciesName(k)];
if (x > 0.0) mf[k] = x;
}
setMoles(mf.begin());
}
void setMolesByName(compositionMap& xMap);
void setMolesByName(const string& x) {
compositionMap xx;
int kk = nSpecies();
for (int k = 0; k < kk; k++) {
xx[speciesName(k)] = -1.0;
}
parseCompString(x, xx);
setMolesByName(xx);
}
void setMolesByName(const string& x);
void setMoles(doublereal* n) {
if (!m_init) init();
index_t ip, loc = 0;
index_t ik, k = 0, nsp;
doublereal phasemoles;
for (ip = 0; ip < m_np; ip++) {
phase_t* p = m_phase[ip];
nsp = p->nSpecies();
phasemoles = 0.0;
for (ik = 0; ik < nsp; ik++) {
phasemoles += n[k];
k++;
}
m_moles[ip] = phasemoles;
if (nsp > 1) {
p->setState_TPX(m_temp, m_press, n + loc);
p->getMoleFractions(m_moleFractions.begin() + loc);
}
else {
m_moleFractions[loc] = 1.0;
}
loc += p->nSpecies();
}
}
void setMoles(doublereal* n);
protected:
/// Set the states of the phase objects to the locally-stored
/// state. Note that if individual phases have T and P different
/// than that stored locally, the phase T and P will be modified.
void updatePhases() {
if (!m_init) init();
index_t p, nsp, loc = 0;
for (p = 0; p < m_np; p++) {
nsp = m_phase[p]->nSpecies();
doublereal* x = m_moleFractions.begin() + loc;
loc += nsp;
m_phase[p]->setState_TPX(m_temp, m_press, x);
}
}
void updatePhases();
vector_fp m_moles;
vector<phase_t*> m_phase;

8
Cantera/src/MultiPhaseEquil.cpp
View file

@ -265,7 +265,7 @@ namespace Cantera {
if (m_A(m,m) == 0.0) {
for (k = m+1; k < nColumns; k++) {
if (m_A(m,k) != 0.0) {
for (n = 0; n < nRows; n++) {
for (n = 0; n < int(nRows); n++) {
tmp = m_A(n,m);
m_A(n, m) = m_A(n, k);
m_A(n, k) = tmp;
@ -290,7 +290,7 @@ namespace Cantera {
// subtract A(n,m)/A(m,m) * (row m) from row n, so that
// A(n,m) = 0.
for (n = m+1; n < m_nel; n++) {
for (n = int(m+1); n < int(m_nel); n++) {
fctr = m_A(n,m)/m_A(m,m);
for (k = 0; k < m_nsp; k++) {
m_A(n,k) -= m_A(m,k)*fctr;
@ -330,8 +330,8 @@ namespace Cantera {
#endif
// create stoichometric coefficient matrix.
for (n = 0; n < m_nsp; n++) {
if (n < m_nel)
for (n = 0; n < int(m_nsp); n++) {
if (n < int(m_nel))
for (k = 0; k < m_nsp - m_nel; k++)
m_N(n, k) = -m_A(n, k + m_nel);
else {

33
Cantera/src/config.h
View file

@ -6,6 +6,14 @@
#define CT_CONFIG_H
//------------------------ Development flags ------------------//
//
// These flags turn on or off features that are still in
// development and are not yet stable.
#define DEV_EQUIL
//------------------------ Fortran settings -------------------//
@ -13,9 +21,9 @@
// corresponding Fortran data types on your system. The defaults
// are OK for most systems
typedef double doublereal; // Fortran double precision
typedef int integer; // Fortran integer
typedef int ftnlen; // Fortran hidden string length type
typedef double doublereal; // Fortran double precision
typedef int integer; // Fortran integer
typedef int ftnlen; // Fortran hidden string length type
@ -51,8 +59,8 @@ typedef int ftnlen; // Fortran hidden string length type
// The configure script defines this if the operatiing system is Mac
// OS X, This used to add some Mac-specific directories to the default
// data file search path.
#define DARWIN 0
#define HAS_SSTREAM
#define DARWIN 1
#define HAS_SSTREAM 1
// Identify whether the operating system is cygwin's overlay of
// windows, with gcc being used as the compiler.
@ -60,7 +68,7 @@ typedef int ftnlen; // Fortran hidden string length type
// Identify whether the operating system is windows based, with
// microsoft vc++ being used as the compiler
#define WINMSVC 1
/* #undef WINMSVC */
//--------- Fonts for reaction path diagrams ----------------------
#define RXNPATH_FONT "Helvetica"
@ -68,8 +76,13 @@ typedef int ftnlen; // Fortran hidden string length type
//--------------------- Python ------------------------------------
// This path to the python executable is created during
// Cantera's setup. It identifies the python executable
// used to run Python to process .cti files.
#define PYTHON_EXE "c:/python24/python.exe"
// used to run Python to process .cti files. Note that this is only
// used if environment variable PYTHON_CMD is not set.
#define PYTHON_EXE "python"
// If this is defined, the Cantera Python interface will use the
// Numeric package; otherwise, it will use numarray.
#define HAS_NUMERIC 1
//--------------------- Cantera -----------------------------------
@ -77,11 +90,11 @@ typedef int ftnlen; // Fortran hidden string length type
// This data pathway is used to locate a directory where datafiles
// are to be found. Note, the local directory is always searched
// as well.
#define CANTERA_DATA "c:/cantera/data"
#define CANTERA_DATA "/Applications/Cantera/data"
#define INCL_PURE_FLUIDS 1
//--------------------- compile options ----------------------------
/* #undef USE_PCH */
#define USE_PCH 1
#endif

2
Cantera/src/ct2ctml.cpp
View file

@ -48,7 +48,7 @@ namespace ctml {
return s;
}
#ifdef NOT_USED
#ifdef INCL_CHECKPYTHON
static bool checkPython() {
time_t aclock;
time( &aclock );

46
README.txt
View file

@ -3,7 +3,7 @@
release 1.5
7/30/2004
12/14/2004
Copyright (c) 2001-2004 California Institute of Technology
@ -19,11 +19,24 @@ All trademarks referenced herein are property of their respective
holders.
Web sites
==========
The main Cantera web site is http://www.cantera.org. This primarily serves
as a gateway to the other two web sites:
1. The Cantera User's Group. http://groups.yahoo.com/groups/cantera.
This site has a message board, and some miscellaneous files and utilities.
2. The Cantera Sourceforge site. Distribution of the Cantera source code is
done using Sourceforge. The site is http://sourceforge.net/projects/cantera.
Installing a Binary Version of Cantera
======================================
Binary installers are available for the Windows and Mac platforms. If
you wish to install from one of these, download the appropriate
you want to install from one of these, download the appropriate
installer from the Cantera Sourceforge site and run it. This is the
simplest option if you want a standard installation, and plan to
primarily use Cantera from Python or MATLAB.
@ -89,26 +102,13 @@ use g++ 2.95.
2) Windows Build Procedure
--------------------------
Cantera can be built under Windows using Visual C++ 6.0 and Compaq
Visual Fortran 6.0. You need to have cygwin installed, however, so
that you can use 'make' ot set up the directory structure in the
install directory.
The first step is to run 'configure' from a cygwin shell window. Once
this finishes, start Visual C++, and go to the 'win32' directory and
open workspace 'cantera.dsw'. Set the active project to 'all', and the
active configuration to 'Win32 - Release'. Build the project.
When this completes, return to the cygwin shell, and type 'make win'
to complete the process. At the end, you should have a working
installation in C:\Cantera (or wherever you specified to 'configure').
The Windows build procedure is described in more detail in the
document **.
Cantera can be built under Windows using Visual C++ .NET. See the
document "cantera-vc7" at the Sourceforge site under "Cantera
Documentation / Building and Installing" for more details.
Configuring Matlab
---------------------
--------------------
The Matlab toolbox uses one compiled MEX program written in C++.
Before you can build it, Matlab needs to be configured
@ -128,10 +128,10 @@ containing the toolbox and type 'buildux' on unix/linux/Mac OS X, or
Configuring Python
---------------------
Before you can build the Python interface from the source, you need to
have Python 2.0 or greater, and the 'Numeric' package must be
installed. Python is available at www.python.org, and Numeric is
available through SourceForge.
Before you can build the Python interface, you need to have Python 2.0
or greater, and the 'numarray' or 'Numeric' package must be
installed. Python is available at www.python.org, and numarray and
Numeric are available through SourceForge (project 'NumPy')
Customizing

33
config.h
View file

@ -6,6 +6,14 @@
#define CT_CONFIG_H
//------------------------ Development flags ------------------//
//
// These flags turn on or off features that are still in
// development and are not yet stable.
#define DEV_EQUIL
//------------------------ Fortran settings -------------------//
@ -13,9 +21,9 @@
// corresponding Fortran data types on your system. The defaults
// are OK for most systems
typedef double doublereal; // Fortran double precision
typedef int integer; // Fortran integer
typedef int ftnlen; // Fortran hidden string length type
typedef double doublereal; // Fortran double precision
typedef int integer; // Fortran integer
typedef int ftnlen; // Fortran hidden string length type
@ -51,8 +59,8 @@ typedef int ftnlen; // Fortran hidden string length type
// The configure script defines this if the operatiing system is Mac
// OS X, This used to add some Mac-specific directories to the default
// data file search path.
#define DARWIN 0
#define HAS_SSTREAM
#define DARWIN 1
#define HAS_SSTREAM 1
// Identify whether the operating system is cygwin's overlay of
// windows, with gcc being used as the compiler.
@ -60,7 +68,7 @@ typedef int ftnlen; // Fortran hidden string length type
// Identify whether the operating system is windows based, with
// microsoft vc++ being used as the compiler
#define WINMSVC 1
/* #undef WINMSVC */
//--------- Fonts for reaction path diagrams ----------------------
#define RXNPATH_FONT "Helvetica"
@ -68,8 +76,13 @@ typedef int ftnlen; // Fortran hidden string length type
//--------------------- Python ------------------------------------
// This path to the python executable is created during
// Cantera's setup. It identifies the python executable
// used to run Python to process .cti files.
#define PYTHON_EXE "c:/python24/python.exe"
// used to run Python to process .cti files. Note that this is only
// used if environment variable PYTHON_CMD is not set.
#define PYTHON_EXE "python"
// If this is defined, the Cantera Python interface will use the
// Numeric package; otherwise, it will use numarray.
#define HAS_NUMERIC 1
//--------------------- Cantera -----------------------------------
@ -77,11 +90,11 @@ typedef int ftnlen; // Fortran hidden string length type
// This data pathway is used to locate a directory where datafiles
// are to be found. Note, the local directory is always searched
// as well.
#define CANTERA_DATA "c:/cantera/data"
#define CANTERA_DATA "/Applications/Cantera/data"
#define INCL_PURE_FLUIDS 1
//--------------------- compile options ----------------------------
/* #undef USE_PCH */
#define USE_PCH 1
#endif

4
examples/cxx/transport_example1.cpp
View file

@ -63,12 +63,12 @@ int transport_example1(int job) {
IdealGasMix gas("gri30.cti", "gri30");
doublereal temp = 500.0;
doublereal pres = 2.0*OneAtm;
gas.setState_TPX(temp, pres, "H2:1.0, CH4:0.1");
gas.setState_TPX(temp, pres, "H2:1.0, O2:0.5, CH4:0.1, N2:0.2");
// create a transport manager that implements
// mixture-averaged transport properties
Transport* tr = newTransportMgr("Mix", &gas);
Transport* tr = newTransportMgr("Multi", &gas);
int nsp = gas.nSpecies();