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This commit is contained in:
Dave Goodwin 2003-09-08 15:56:51 +00:00
parent 5277428179
commit 53ceee2aa3
11 changed files with 3121 additions and 1519 deletions
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6
Cantera/matlab/cantera/1D/@Domain1D/set.m
View file

@ -52,8 +52,6 @@ while length(property_argin) >= 2,
if sz == nComponents(a)
setTolerances(a, val(1,:), val(2,:));
elseif length(val) == 2
%rt = val(1)*ones(1,nComponents(a));
%at = val(2)*ones(1,nComponents(a));
setTolerances(a, 'default', val(1), val(2));
else
error('wrong array size for error tolerances');
@ -63,8 +61,8 @@ while length(property_argin) >= 2,
if sz == nComponents(a)
setTolerances(a, val(1,:), val(2,:));
elseif length(val) == 2
rt = val(1) %*ones(1,nComponents(a));
at = val(2) %*ones(1,nComponents(a));
rt = val(1);
at = val(2);
setTolerances(a, 'default', rt, at, 'ts');
else
error('wrong array size for error tolerances');

5
Cantera/matlab/cantera/1D/@Domain1D/setFixedTempProfile.m
View file

@ -1,5 +1,8 @@
function d = setFixedTempProfile(d, profile)
% SETFIXEDTEMPPROFILE -
% SETFIXEDTEMPPROFILE - set the temperature profile to use when the
% energy equation is not being solved. The profile must be entered
% as an array of positions / temperatures, which may be in rows or
% columns.
%
sz = size(profile);
if sz(1) == 2

10
Cantera/python/Cantera/OneD/onedim.py
View file

@ -130,8 +130,14 @@ class Domain1D:
def setDesc(self, desc):
return _cantera.domain_setDesc(self._hndl, desc)
def grid(self, n):
return _cantera.domain_grid(self._hndl, n)
def grid(self, n = -1):
if n >= 0:
return _cantera.domain_grid(self._hndl, n)
else:
g = zeros(self.nPoints(),'d')
for j in range(len(g)):
g[j] = _cantera.domain_grid(self._hndl, j)
return g
def set(self, **options):
self._set(options)

6
Makefile.in
View file

@ -126,6 +126,12 @@ finish-install:
@INSTALL@ examples/cxx/Makefile @prefix@/cantera/demos/c++
chown -R @username@ @prefix@/cantera/demos/c++
@INSTALL@ -d @prefix@/cantera/demos/f77
@INSTALL@ Cantera/fortran/f77demos/*.f @prefix@/cantera/demos/f77
@INSTALL@ tools/templates/f77/demo_ftnlib.cpp @prefix@/cantera/demos/f77
@INSTALL@ Cantera/fortran/f77demos/*.txt @prefix@/cantera/demos/f77
@INSTALL@ Cantera/fortran/f77demos/f77demos.mak @prefix@/cantera/demos/f77/Makefile
chown -R @username@ @prefix@/cantera/demos/f77
(PYTHONPATH=''; @PYTHON_CMD@ tools/bin/finish_install.py @prefix@ @PYTHON_CMD@)
#@INSTALL@ bin/ctmkmf @prefix@/bin/ctnew
#@INSTALL@ bin/cxx_examples @prefix@/cantera/demos/c++

10
config.h
View file

@ -9,11 +9,11 @@
//------------------------ Fortran settings -------------------//
// define types doublereal, integer, and ftnlen to match the
// define types doublereal, integer, and ftnlen to match the
// corresponding Fortran data types on your system. The defaults
// are OK for most systems
typedef double doublereal; // Fortran double precision
typedef double doublereal; // Fortran double precision
typedef int integer; // Fortran integer
typedef int ftnlen; // Fortran hidden string length type
@ -22,7 +22,7 @@ typedef int ftnlen; // Fortran hidden string length type
// adding a hidden argement with the length of the string. Some
// compilers add the hidden length argument immediately after the
// CHARACTER variable being passed, while others put all of the hidden
// length arguments at the end of the argument list. Define this if
// length arguments at the end of the argument list. Define this if
// the lengths are at the end of the argument list. This is usually the
// case for most unix Fortran compilers, but is (by default) false for
// Visual Fortran under Windows.
@ -37,7 +37,7 @@ typedef int ftnlen; // Fortran hidden string length type
//-------- LAPACK / BLAS ---------
// Define if you are using LAPACK and BLAS from the Intel Math Kernel
// Library
// Library
/* #undef HAVE_INTEL_MKL */
#define LAPACK_FTN_STRING_LEN_AT_END
@ -45,7 +45,7 @@ typedef int ftnlen; // Fortran hidden string length type
#define LAPACK_FTN_TRAILING_UNDERSCORE
//--------- Cantera --------------
//--------- Cantera --------------
//--------- CKReader -------------

4404
config/configure vendored
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File diff suppressed because it is too large Load diff

1
config/configure.in
View file

@ -402,6 +402,7 @@ AC_OUTPUT(../Cantera/Makefile \
../Cantera/src/transport/Makefile \
../Cantera/clib/src/Makefile \
../Cantera/fortran/src/Makefile \
../Cantera/fortran/f77demos/f77demos.mak \
../Cantera/matlab/Makefile \
../Cantera/python/Makefile \
../Cantera/python/setup.py \

2
configure vendored
View file

@ -58,7 +58,7 @@ BUILD_PYTHON_INTERFACE=${BUILD_PYTHON_INTERFACE:="y"}
# Set this to "y" if you want to build the Matlab toolbox. Matlab must
# be installed on your system first, since the build process runs a
# Matlab script.
PYTHON_CMD=${PYTHON_CMD:="/usr/local/bin/python"}
BUILD_MATLAB_TOOLBOX=${BUILD_MATLAB_TOOLBOX:="y"}
#----------------------------------------------------------------------

53
tools/templates/cxx/demo.cpp
View file

@ -6,22 +6,38 @@
#include "Cantera.h"
#include "IdealGasMix.h"
#include "equilibrium.h"
#include "transport.h"
using namespace Cantera;
int main() {
void demoprog() {
IdealGasMix gas("h2o2.xml");
IdealGasMix gas("h2o2.cti","ohmech");
double temp = 1200.0;
double pres = OneAtm;
gas.setState_TPX(temp, pres, "H2:2, O2:1, OH:0.01, H:0.01, O:0.01");
equilibrate(gas,"HP");
printf("\n\n**** C++ Test Program ****\n\n");
// Thermodynamic properties
printf("\n\nInitial state:\n\n");
printf(
"Temperature: %14.5g K\n"
"Pressure: %14.5g Pa\n"
"Density: %14.5g kg/m3\n"
"Molar Enthalpy: %14.5g J/kmol\n"
"Molar Entropy: %14.5g J/kmol-K\n"
"Molar cp: %14.5g J/kmol-K\n",
gas.temperature(), gas.pressure(), gas.density(),
gas.enthalpy_mole(), gas.entropy_mole(), gas.cp_mole());
// set the gas to the equilibrium state with the same specific
// enthalpy and pressure
equilibrate(gas,"HP");
printf("\n\nEquilibrium state:\n\n");
printf(
"Temperature: %14.5g K\n"
"Pressure: %14.5g Pa\n"
@ -32,7 +48,6 @@ int main() {
gas.temperature(), gas.pressure(), gas.density(),
gas.enthalpy_mole(), gas.entropy_mole(), gas.cp_mole());
// Reaction information
int irxns = gas.nReactions();
@ -40,14 +55,42 @@ int main() {
double* qr = new double[irxns];
double* q = new double[irxns];
// since the gas has been set to an equilibrium state, the forward
// and reverse rates of progress should be equal, and the net
// rates should be zero.
gas.getFwdRatesOfProgress(qf);
gas.getRevRatesOfProgress(qr);
gas.getNetRatesOfProgress(q);
for (int i = 0; i < irxns; i++) {
printf("%30s %14.5g %14.5g %14.5g \n",
printf("%30s %14.5g %14.5g %14.5g kmol/m3/s\n",
gas.reactionString(i).c_str(), qf[i], qr[i], q[i]);
}
// transport properties
Transport* tr = newTransportMgr("Mix", &gas, 1);
printf("\n\nViscosity: %14.5g Pa-s\n", tr->viscosity());
printf("Thermal conductivity: %14.5g W/m/K\n", tr->thermalConductivity());
int nsp = gas.nSpecies();
double* diff = new double[nsp];
tr->getMixDiffCoeffs(diff);
int k;
printf("\n\n%20s %26s\n", "Species","Diffusion Coefficient");
for (k = 0; k < nsp; k++) {
printf("%20s %14.5g m2/s \n", gas.speciesName(k).c_str(), diff[k]);
}
}
int main() {
try {
demoprog();
}
catch (CanteraError) {
showErrors(cout);
}
}

27
tools/templates/f77/demo.f
View file

@ -3,17 +3,21 @@ c Replace this sample main program with your program
c
c This program uses functions defined in demo_ftnlib.cpp to create
c an ideal gas mixture and print some its properties.
c
c For a C++ version of this program, see ../cxx/demo.cpp.
c
program demo
implicit double precision (a-h,o-z)
parameter (MAXSP = 20, MAXRXNS = 100)
double precision q(MAXRXNS), qf(MAXRXNS), qr(MAXRXNS)
double precision x(MAXSP), y(MAXSP), wdot(MAXSP)
double precision diff(MAXSP)
character*80 eq
character*20 name
c
write(*,*) '**** Fortran 77 Test Program ****'
call newIdealGasMix('h2o2.cti','ohmech')
call newIdealGasMix('h2o2.cti','ohmech','Mix')
t = 1200.0
p = 101325.0
call setState_TPX_String(t, p,
@ -60,7 +64,24 @@ c for each reaction, print the equation and the rates of progress
20 format(a27,3e14.5,' kmol/m3/s')
end do
c
c Transport properties
c
dnu = viscosity()
dlam = thermalConductivity()
call getMixDiffCoeffs(diff)
write(*,30) dnu, dlam
30 format(//'Viscosity: ',g14.5,' Pa-s'/
$ 'Thermal conductivity: ',g14.5,' W/m/K'/)
write(*,*) 'Species ',
$ ' Diffusion Coefficient'
nsp = nSpecies()
do k = 1, nsp
call getSpeciesName(k, name)
write(*,40) name, diff(k)
40 format(' ',a20,e14.5,' m2/s')
end do
stop
end

116
tools/templates/f77/demo_ftnlib.cpp
View file

@ -7,29 +7,47 @@
functions that access the objects through the pointers.
This particular example defines functions that return thermodynamic
properties and kinetic rates for reacting ideal gas mixtures. Only a
single pointer to an IdealGasMix object is stored, so only one
reaction mechanism may be used at any one time in the application.
Of course, it is a simple modification to store multiple objects if
it is desired to use multiple reaction mechanisms.
properties, transport properties, and kinetic rates for reacting
ideal gas mixtures. Only a single pointer to an IdealGasMix object is
stored, so only one reaction mechanism may be used at any one time in
the application. Of course, it is a simple modification to store
multiple objects if it is desired to use multiple reaction
mechanisms.
The functions defined here are ones commonly needed in application
programs that simulate gas-phase combustion or similar processes.
programs that simulate gas-phase combustion or similar
processes. Similar libraries to access other capabilities of Cantera
(surface chemistry, etc.) could be written in the same way.
*/
// add any other Cantera header files you need here
#include "IdealGasMix.h"
#include "equilibrium.h"
// store a pointer to an IdealGasMix object. The object itself will
// be created by the call to init_.
// store a pointer to an IdealGasMix object
static IdealGasMix* _gas = 0;
// provides access to the pointer for functions in other libraries
// provides access to the pointers for functions in other libraries
IdealGasMix* _gasptr() { return _gas; }
// comment these out to produce a smaller executable if not needed
#define WITH_EQUIL
#define WITH_TRANSPORT
#ifdef WITH_EQUIL
#include "equilibrium.h"
#endif
#ifdef WITH_TRANSPORT
#include "transport.h"
// store a pointer to a transport manager
static Transport* _trans = 0;
Transport* _transptr() { return _trans; }
#endif
// error handler
void handleError() {
showErrors(cout);
@ -50,17 +68,28 @@ extern "C" {
* you have a file in Chemkin-compatible format, use utility
* program ck2cti first to convert it into Cantera format.)
*/
void newidealgasmix_(char* file, char* id,
ftnlen lenfile, ftnlen lenid) {
void newidealgasmix_(char* file, char* id, char* transport,
ftnlen lenfile, ftnlen lenid, ftnlen lentr) {
string trmodel = "";
try {
string fin = string(file, lenfile);
string fth = string(id, lenid);
trmodel = string(transport, lentr);
if (_gas) delete _gas;
_gas = new IdealGasMix(fin, fth);
}
catch (CanteraError) {
handleError();
}
#ifdef WITH_TRANSPORT
try {
if (_trans) delete _trans;
_trans = newTransportMgr(trmodel,_gas,1);
}
catch (CanteraError) {
_trans = newTransportMgr("",_gas,1);
}
#endif
}
/// integer function nElements()
@ -72,6 +101,14 @@ extern "C" {
/// integer function nReactions()
integer nreactions_() { return _gas->nReactions(); }
void getspeciesname_(integer* k, char* name, ftnlen n) {
int ik = *k - 1;
fill(name, name + n, ' ');
string spnm = _gas->speciesName(ik);
int ns = spnm.size();
unsigned int nmx = (ns > n ? n : ns);
copy(spnm.begin(), spnm.begin()+nmx, name);
}
//-------------- setting the state ----------------------------
@ -99,6 +136,20 @@ extern "C" {
catch (CanteraError) { handleError(); }
}
void setstate_tpy_(doublereal* T, doublereal* p, doublereal* Y) {
try {
_gas->setState_TPY(*T, *p, Y);
}
catch (CanteraError) { handleError(); }
}
void setstate_sp_(doublereal* s, doublereal* p) {
try {
_gas->setState_SP(*s, *p);
}
catch (CanteraError) { handleError(); }
}
//-------------- thermodynamic properties ----------------------
/// Temperature (K)
@ -162,6 +213,10 @@ extern "C" {
return _gas->cp_mass();
}
doublereal cv_mass_() {
return _gas->cv_mass();
}
doublereal gibbs_mass_() {
return _gas->gibbs_mass();
}
@ -174,6 +229,7 @@ extern "C" {
_gas->getMassFractions(y);
}
#ifdef WITH_EQUIL
void equilibrate_(char* opt, ftnlen lenopt) {
try {
if (lenopt != 2) {
@ -185,7 +241,7 @@ extern "C" {
}
catch (CanteraError) { handleError(); }
}
#endif
//---------------- kinetics -------------------------
@ -222,6 +278,38 @@ extern "C" {
_gas->getRevRatesOfProgress(q);
}
//-------------------- transport properties --------------------
#ifdef WITH_TRANSPORT
double viscosity_() {
try {
return _trans->viscosity();
}
catch (CanteraError) { handleError(); return 0.0; }
}
double thermalconductivity_() {
try {
return _trans->thermalConductivity();
}
catch (CanteraError) { handleError(); return 0.0; }
}
void getmixdiffcoeffs_(double* diff) {
try {
_trans->getMixDiffCoeffs(diff);
}
catch (CanteraError) { handleError();}
}
void getthermaldiffcoeffs_(double* dt) {
try {
_trans->getThermalDiffCoeffs(dt);
}
catch (CanteraError) { handleError();}
}
#endif
}