research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

*** empty log message ***

Browse source
This commit is contained in:
Dave Goodwin 2004-08-01 20:22:41 +00:00
parent 83de8c30d1
commit ecef36e4ee
16 changed files with 174 additions and 115 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

4
Cantera/fortran/src/Makefile.in
View file

@ -14,7 +14,7 @@ SUFFIXES= .cpp .d .o
CXX_FLAGS = @CXXFLAGS@ $(CXX_OPT)
OBJS = fct.o
OBJS = fct.o fctxml.o
DEPENDS = $(OBJS:.o=.d)
@ -32,7 +32,7 @@ CANTERA_LIBDIR=@buildlib@
# ../../../lib
LIB_DEPS = $(CANTERA_LIBDIR)/libcantera.a \
$(CANTERA_LIBDIR)/libtransport.a $(CANTERA_LIBDIR)/libconverters.a
$(CANTERA_LIBDIR)/libtransport.a
# the directory where Cantera include files may be found.
CANTERA_INCDIR=../../src

4
Cantera/fortran/src/fct.cpp
View file

@ -19,9 +19,11 @@
#include "transport/TransportFactory.h"
#include "ctml.h"
#include "importCTML.h"
#include "converters/ck2ctml.h"
//#include "converters/ck2ct.h"
#include "../../clib/src/Storage.h"
#include "../../clib/src/Cabinet.h"
#include "InterfaceKinetics.h"
#include "PureFluidPhase.h"
#include "flib_defs.h"

2
Cantera/src/ArrayViewer.h
View file

@ -49,7 +49,7 @@ namespace Cantera {
data = v;
}
/// resize the array
/// resize the array viewer
void resize(int n, int m) {
m_nrows = n;
m_ncols = m;

15
Cantera/src/ChemEquil.cpp
View file

@ -294,8 +294,9 @@ namespace Cantera {
}
}
if (j < m_mm)
throw CanteraError("estimateElementPotentials",
"too few species.");
return -1;
//throw CanteraError("estimateElementPotentials",
// "too few species (" + int2str(j) + ").");
for (m = 0; m < m_mm; m++) {
for (n = 0; n < m_mm; n++) {
@ -309,7 +310,7 @@ namespace Cantera {
info = solve(aa, b.begin());
}
catch (CanteraError) {
throw CanteraError("estimateElementPotentials","singular matrix.");
return -2; //throw CanteraError("estimateElementPotentials","singular matrix.");
}
if (info == 0) {
@ -560,9 +561,15 @@ namespace Cantera {
&& fabs(deltay) < options.relTolerance) {
options.iterations = iter;
m_lambda.resize(m_mm);
doublereal rt = GasConstant*m_thermo->temperature();
for (m = 0; m < m_mm; m++) {
m_lambda[m] = x[m]*rt;
}
if (m_thermo->temperature() > m_thermo->maxTemp() + 1.0 ||
m_thermo->temperature() < m_thermo->minTemp() - 1.0 ) {
throw CanteraError("ChemEquil","Temperature ("
writelog("Warning: Temperature ("
+fp2str(m_thermo->temperature())+" K) outside "
"valid range of "+fp2str(m_thermo->minTemp())+" K to "
+fp2str(m_thermo->maxTemp())+" K\n");

2
Cantera/src/ChemEquil.h
View file

@ -75,6 +75,7 @@ namespace Cantera {
int equilibrate(thermo_t& s, int XY = 0);
int equilibrate(thermo_t& s, int XY, vector_fp& elMoles);
const vector_fp& elementPotentials() const { return m_lambda; }
/**
* Options controlling how the calculation is carried out.
@ -163,6 +164,7 @@ namespace Cantera {
inline void equilibrate(thermo_t& s, const char* XY) {
ChemEquil e;
e.equilibrate(s,_equilflag(XY));
s.setElementPotentials(e.elementPotentials());
}
}

2
Cantera/src/NasaThermo.h
View file

@ -249,7 +249,7 @@ namespace Cantera {
/*
* This map takes as its index, the species index in the phase.
* It returns the group index, where the temperature polynomials
* for that species are storred. group indecises start at 1,
* for that species are stored. group indecises start at 1,
* so a decrement is always performed to access vectors.
*/
mutable map<int, int> m_group_map;

74
Cantera/src/SpeciesThermoFactory.cpp
View file

@ -124,49 +124,45 @@ namespace Cantera {
}
/// Check the continuity of properties at the midpoint
/// temperature, and adjust the high-T coefficients to
/// make the properties exactly continuous at Tmid.
/// Check the continuity of properties at the midpoint
/// temperature.
void NasaThermo::checkContinuity(double tmid, const doublereal* clow,
doublereal* chigh) {
doublereal* chigh) {
// heat capacity
doublereal cplow = poly4(tmid, clow+2);
doublereal cphigh = poly4(tmid, chigh+2);
doublereal delta = cplow - cphigh;
if (fabs(delta/cplow) > 0.001) {
writelog("\n**** WARNING ****\nDiscontinuity in cp/R detected at Tmid = "
+fp2str(tmid)+"\n");
writelog("\tValue computed using low-temperature polynomial: "+fp2str(cplow)+".\n");
writelog("\tValue computed using high-temperature polynomial: "+fp2str(cphigh)+".\n");
}
//chigh[2] += cplow - cphigh;
// enthalpy
doublereal hrtlow = enthalpy_RT(tmid, clow);
doublereal hrthigh = enthalpy_RT(tmid, chigh);
delta = hrtlow - hrthigh;
// chigh[0] += tmid*(hrtlow - hrthigh);
if (fabs(delta/hrtlow) > 0.001) {
writelog("\n**** WARNING ****\nDiscontinuity in h/RT detected at Tmid = "
+fp2str(tmid)+"\n");
writelog("\tValue computed using low-temperature polynomial: "+fp2str(hrtlow)+".\n");
writelog("\tValue computed using high-temperature polynomial: "+fp2str(hrthigh)+".\n");
}
// entropy
doublereal srlow = entropy_R(tmid, clow);
doublereal srhigh = entropy_R(tmid, chigh);
//chigh[1] += srlow - srhigh;
delta = srlow - srhigh;
if (fabs(delta/srlow) > 0.001) {
writelog("\n**** WARNING ****\nDiscontinuity in s/R detected at Tmid = "
+fp2str(tmid)+"\n");
writelog("\tValue computed using low-temperature polynomial: "+fp2str(srlow)+".\n");
writelog("\tValue computed using high-temperature polynomial: "+fp2str(srhigh)+".\n");
}
// heat capacity
doublereal cplow = poly4(tmid, clow+2);
doublereal cphigh = poly4(tmid, chigh+2);
doublereal delta = cplow - cphigh;
if (fabs(delta/cplow) > 0.001) {
writelog("\n**** WARNING ****\nDiscontinuity in cp/R detected at Tmid = "
+fp2str(tmid)+"\n");
writelog("\tValue computed using low-temperature polynomial: "+fp2str(cplow)+".\n");
writelog("\tValue computed using high-temperature polynomial: "+fp2str(cphigh)+".\n");
}
// enthalpy
doublereal hrtlow = enthalpy_RT(tmid, clow);
doublereal hrthigh = enthalpy_RT(tmid, chigh);
delta = hrtlow - hrthigh;
if (fabs(delta/hrtlow) > 0.001) {
writelog("\n**** WARNING ****\nDiscontinuity in h/RT detected at Tmid = "
+fp2str(tmid)+"\n");
writelog("\tValue computed using low-temperature polynomial: "+fp2str(hrtlow)+".\n");
writelog("\tValue computed using high-temperature polynomial: "+fp2str(hrthigh)+".\n");
}
// entropy
doublereal srlow = entropy_R(tmid, clow);
doublereal srhigh = entropy_R(tmid, chigh);
delta = srlow - srhigh;
if (fabs(delta/srlow) > 0.001) {
writelog("\n**** WARNING ****\nDiscontinuity in s/R detected at Tmid = "
+fp2str(tmid)+"\n");
writelog("\tValue computed using low-temperature polynomial: "+fp2str(srlow)+".\n");
writelog("\tValue computed using high-temperature polynomial: "+fp2str(srhigh)+".\n");
}
}
/**
* Install a NASA polynomial thermodynamic property

41
Cantera/src/State.h
View file

@ -20,8 +20,6 @@
#define CT_STATE2_H
#include "ct_defs.h"
//#include "utilities.h"
//#include "ctexceptions.h"
namespace Cantera {
@ -65,7 +63,9 @@ namespace Cantera {
*/
void getMoleFractions(doublereal* x) const;
/// The mole fraction of species k.
/// The mole fraction of species k. If k is ouside the valid
/// range, an exception will be thrown.
doublereal moleFraction(int k) const;
/**
@ -79,34 +79,30 @@ namespace Cantera {
/**
* Set the mole fractions to the specified values without
* normalizing.
* normalizing. This is useful when the normalization
* condition is being handled by some other means, for example
* by a constraint equation as part of a larger set of
* equations.
*/
void setMoleFractions_NoNorm(const doublereal* x);
/**
* Get the species mass fractions.
* @param y On return, y contains the mass fractions. Array y
* must have a length at least as large as the number of species.
*/
//void getMassFractions(size_t leny, doublereal* y) const {
// copy(m_y.begin(), m_y.end(), y);
//}
/**
* Get the species mass fractions. @param y On return, y
* Get the species mass fractions.
* @param y On return, y
* contains the mass fractions. Array \i y must have a length
* greater than or equal to the number of species.
*/
void getMassFractions(doublereal* y) const;
/// Mass fraction of species k.
/// Mass fraction of species k. If k is outside the valid
/// range, an exception will be thrown.
doublereal massFraction(int k) const;
/**
* Set the mole fractions to the specified values, and then
* Set the mass fractions to the specified values, and then
* normalize them so that they sum to 1.0.
* @param x Array of unnormalized mole fraction values (input).
* @param y Array of unnormalized mass fraction values (input).
* Must have a length greater than or equal to the number of
* species.
*/
@ -168,24 +164,17 @@ namespace Cantera {
/// Set the density to value rho (kg/m^3).
void setDensity(doublereal rho) {
// if (rho != m_dens) {
m_dens = rho;
//m_C_updater.need_update();
//}
m_dens = rho;
}
/// Set the molar density to value n (kmol/m^3).
void setMolarDensity(doublereal n) {
m_dens = n*meanMolecularWeight();
//m_C_updater.need_update();
}
/// Set the temperature to value temp (K).
void setTemperature(doublereal temp) {
//if (temp != m_temp) {
m_temp = temp;
//m_T_updater.need_update();
//}
m_temp = temp;
}
/**

12
Cantera/src/ThermoPhase.h
View file

@ -506,6 +506,17 @@ namespace Cantera {
virtual void setToEquilState(const doublereal* lambda_RT) {
err("setToEquilState");
}
// called by function 'equilibrate' in ChemEquil.h to transfer
// the element potentials to this object
void setElementPotentials(const vector_fp& lambda) {
m_lambda = lambda;
}
void getElementPotentials(doublereal* lambda) {
copy(m_lambda.begin(), m_lambda.end(), lambda);
}
//@}
void getActivities(doublereal* a);
@ -693,6 +704,7 @@ namespace Cantera {
/// Index number
int m_index;
doublereal m_phi;
vector_fp m_lambda;
private:

13
Cantera/src/ct2ctml.cpp
View file

@ -19,6 +19,7 @@
#include <fstream>
#include <string>
#include <stdlib.h>
#include <time.h>
#include "ctml.h"
using namespace Cantera;
@ -44,7 +45,7 @@ namespace ctml {
}
static bool checkPython() {
string path = tmpDir() + "/.check.py";
string path = tmpDir() + "/.check.pyw";
ofstream f(path.c_str());
if (!f) {
throw CanteraError("checkPython","cannot open "+path+" for writing");
@ -82,7 +83,15 @@ namespace ctml {
void ct2ctml(const char* file) {
string path = tmpDir()+"/.cttmp.py";
int irnd = rand();
struct tm *newtime;
time_t aclock;
time( &aclock );
cout << "aclock = " << aclock << endl;
cout << rand() << endl;
string path = tmpDir()+"/.cttmp.pyw";
ofstream f(path.c_str());
if (!f) {
throw CanteraError("ct2ctml","cannot open "+path+" for writing.");

6
Cantera/src/ctvector.cpp
View file

@ -40,13 +40,11 @@ using namespace ct;
namespace ct {
ctvector_fp::ctvector_fp(size_t n) : _size(0), _alloc(0), _data(0) {
// if (n > 0)
resize(n);
}
ctvector_fp::ctvector_fp(size_t n, value_type v0)
: _size(0), _alloc(0), _data(0) {
//if (n > 0)
resize(n, v0);
}
@ -128,14 +126,12 @@ namespace ct {
ctvector_int::ctvector_int(size_t n) : _size(0), _alloc(0), _data(0) {
// if (n > 0)
resize(n);
}
ctvector_int::ctvector_int(size_t n, value_type v0)
: _size(0), _alloc(0), _data(0) {
//if (n > 0)
resize(n, v0);
resize(n, v0);
}
ctvector_int::ctvector_int(const ctvector_int& x) {

8
Cantera/src/sort.h
View file

@ -9,9 +9,13 @@
namespace Cantera {
// sort (x,y) pairs by x
/// Given two arrays x and y, sort the (x,y) pairs by the x
/// values. This version is for floating-point x, and integer y.
void heapsort(vector_fp& x, vector_int& y);
/// Given two arrays x and y, sort the (x,y) pairs by the x
/// values. This version is for floating-point x, and
/// floating-point y.
void heapsort(vector_fp& x, vector_fp& y);
}

3
License.txt
View file

@ -1,5 +1,5 @@
Copyright (c) 2001-2003, California Institute of Technology
Copyright (c) 2001-2004, California Institute of Technology
All rights reserved.
Redistribution and use in source and binary forms, with or without
@ -30,4 +30,3 @@ THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

5
Makefile.in
View file

@ -21,7 +21,7 @@ compact_install = @COMPACT_INSTALL@
prefix=@prefix@
all: kernel user cxxlib hdr-collect clib python matlab particles \
all: kernel user cxxlib hdr-collect clib fortran python matlab particles \
utils datafiles
# use this target on a Windows machine to build the Python and
@ -64,6 +64,9 @@ ifeq ($(do_ranlib),1)
@RANLIB@ @buildlib@/*.a
endif
fortran:
cd Cantera/fortran/src; @MAKE@
cxxlib:
cd Cantera/cxx/src; @MAKE@

67
README.txt
View file

@ -3,9 +3,9 @@
release 1.5
9/12/2003
7/30/2004
Copyright (c) 2001-2003 California Institute of Technology
Copyright (c) 2001-2004 California Institute of Technology
@ -19,6 +19,16 @@ All trademarks referenced herein are property of their respective
holders.
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
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.
Building Cantera from the source code
=====================================
@ -27,14 +37,18 @@ Building Cantera from the source code
1) Unix/linux/cygwin/Mac OSX build procedure
--------------------------------------------
Run the 'configure' script to build the Makefiles. By default, 'make install'
will install under '/usr/local' If you want to install Cantera somewhere else,
run 'configure' with the 'prefix' option:
Run the 'configure' script to build the Makefiles.
configure --prefix=$HOME/my_cantera_dir
By default, 'make install' will install under '/usr/local' on
linux/unix, and '/Applications/Cantera' on OS X. If you want to
install Cantera somewhere else, run 'configure' with the 'prefix'
option. For example, to install in directory 'cantera' within your
home directory:
configure --prefix=$HOME/cantera
If necessary, edit 'configure' to set options appropriate for your
system.
system before running it.
After running 'configure', type:
@ -47,8 +61,13 @@ To test the installation, type
make test
After running 'make install', run script '/usr/local/cantera/setup_cantera'
to configure the environment before using Cantera.
After running 'make install', a script 'setup_cantera' will be written
to your home directory. Run it using 'source'
to configure the environment before using Cantera. You may want to add the line
source ~/setup_cantera
to your login script.
The build process requires a 'make' utility compatible with GNU
'make'. If this has a different name on your system, define
@ -58,24 +77,34 @@ environment variable MAKE to the name (e.g. 'gmake') before running
This procedure also builds the Python and MATLAB interfaces if
your system is configured to use them. The requirements are:
-- Python 2.x + NumPy for the Python interface
-- MATLAB 6.x for the MATLAB toolbox
-- MATLAB 13 or 14 for the MATLAB toolbox.
If either is missing or an error occurs, the interface is not installed.
Note that your C++ compiler must be compatible with the compiler used
to compile Python or MATLAB. For MATLAB 14, this means you will need
to build Cantera with g++ 3.x, while for MATLAB 13, you will need to
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. In the 'win32' directory, open workspace 'cantera.dsw'. Set
the active project to 'examples', and the active configuration to
'Win32 - Release'. Build the project, and execute 'examples.exe' from
the Build menu to verify that it works.
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.
If you plan to build the Python or MATLAB interfaces, you also need to
build project 'ct'. This creates a DLL file which by default is placed
in the Windows system directory. Edit the project settings if you want
to put it somewhere else.
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 **.
Configuring Matlab

31
tools/src/package4mac.in
View file

@ -1,19 +1,30 @@
#!/bin/sh
INSTALL='@INSTALL@'
INSTALL='@INSTALL'
PYVERSION=2.3
PKGDIR=$HOME/Packages
CTDIR=$PKGDIR/Cantera/root_dir/Applications/Cantera
PYDIR=$PKGDIR/Cantera/root_dir/Library/Python
instdir=@ct_dir@
CTDIR=$PKGDIR/Cantera/root_dir/Applications/Cantera
PYDIR=$PKGDIR/Cantera/root_dir/Library/Python/$PYVERSION
RESDIR=$PKGDIR/Cantera/resources_dir
# where Cantera has been installed
instdir=/Applications/Cantera
pylibdir=/Library/Python/$PYVERSION
$INSTALL -d $CTDIR
$INSTALL -d $PYDIR
$INSTALL -d $PKGDIR/Cantera/resources_dir
$INSTALL -d $PYDIR/Cantera
$INSTALL -d $PYDIR/MixMaster
$INSTALL -d $RESDIR
cp -r -f $instdir/* $CTDIR
cp -r -f /Library/Python/2.3 $PYDIR
cp -R -f $instdir/* $CTDIR
chmod +x $CTDIR/bin/*
cp -R -f $pylibdir/Cantera/* $PYDIR/Cantera
cp -R -f $pylibdir/MixMaster/* $PYDIR/MixMaster
cp -f $pylibdir/ctml_writer.py $PYDIR
cp -f ~/setup_cantera $CTDIR
cp -f /Users/dgg/dv/sf/cantera/License.txt $RESDIR
cp -f @ctroot@/License.* $PKGDIR/Cantera/resources_dir
chown -R $USER $PKGDIR