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Dave Goodwin 2003-09-12 17:55:17 +00:00
parent 6feaf20b82
commit 88da08f3bb
15 changed files with 225 additions and 54 deletions
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2
Cantera/matlab/Makefile.in
View file

@ -32,7 +32,7 @@ os_is_win=@OS_IS_WIN@
all: cantera/ctmethods.@mex_ext@
cantera/ctmethods.@mex_ext@: $(SRCS)
cantera/ctmethods.@mex_ext@: $(SRCS) $(LIBDEPS) Makefile
ifeq ($(os_is_win),0)
@PYTHON_CMD@ setup_matlab.py @prefix@/bin @buildlib@ @CT_SHARED_LIB@ '$(LIBS)'
else

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

@ -49,7 +49,7 @@ t = 0;
dt = 0.1;
t0 = cputime;
names = {'CH4','O2','CO','CO2','H2O'};
x = zeros([100 5])
x = zeros([100 5]);
for n = 1:100
t = t + dt;
advance(r, t);

5
Cantera/python/Cantera/OneD/CounterFlame.py
View file

@ -123,12 +123,13 @@ class CounterFlame(Stack):
y[j,k] = yeq[k] + (zmix - zst)*(yin_f[k]
- yeq[k])/(1.0 - zst)
t[j] = teq + (t0f - teq)*(zmix - zst)/(1.0 - zst)
print teq, t[j], t0f, zmix, zst
else:
for k in range(nsp):
y[j,k] = yin_o[k] + zmix*(yeq[k] - yin_o[k])/zst
t[j] = t0o + (teq - t0o)*zmix/zst
t[0] = t0f
t[-1] = t0o
zrel = zz/dz
self.setProfile('u', [0.0, 1.0], [u0f, -u0o])
self.setProfile('V', [0.0, x0/dz, 1.0], [0.0, a, 0.0])

34
Cantera/python/src/ctonedim_methods.cpp
View file

@ -219,11 +219,13 @@ py_domain_setupGrid(PyObject *self, PyObject *args)
return NULL;
PyArrayObject* grid_array = (PyArrayObject*)grid;
PyArrayObject* grid_array = (PyArrayObject*)
PyArray_ContiguousFromObject(grid, PyArray_DOUBLE, 1, 1);
double* grid_data = (double*)grid_array->data;
int grid_len = grid_array->dimensions[0];
_val = domain_setupGrid(i,grid_len,grid_data);
Py_DECREF(grid_array);
if (int(_val) == -1) return reportCanteraError();
return Py_BuildValue("i",_val);
}
@ -484,16 +486,20 @@ py_stflow_setFixedTempProfile(PyObject *self, PyObject *args)
return NULL;
PyArrayObject* pos_array = (PyArrayObject*)pos;
PyArrayObject* pos_array = (PyArrayObject*)
PyArray_ContiguousFromObject(pos, PyArray_DOUBLE, 1, 1);
double* pos_data = (double*)pos_array->data;
int pos_len = pos_array->dimensions[0];
PyArrayObject* temp_array = (PyArrayObject*)temp;
PyArrayObject* temp_array = (PyArrayObject*)
PyArray_ContiguousFromObject(temp, PyArray_DOUBLE, 1, 1);
double* temp_data = (double*)temp_array->data;
int temp_len = temp_array->dimensions[0];
_val = stflow_setFixedTempProfile(i,pos_len,pos_data,temp_len,temp_data);
Py_DECREF(pos_array);
Py_DECREF(temp_array);
if (int(_val) == -1) return reportCanteraError();
return Py_BuildValue("i",_val);
}
@ -548,11 +554,13 @@ py_sim1D_new(PyObject *self, PyObject *args)
return NULL;
PyArrayObject* domains_array = (PyArrayObject*)domains;
PyArrayObject* domains_array = (PyArrayObject*)
PyArray_ContiguousFromObject(domains, PyArray_INT, 1, 1);
int* domains_data = (int*)domains_array->data;
int domains_len = domains_array->dimensions[0];
_val = sim1D_new(domains_len,domains_data);
_val = sim1D_new(domains_len,domains_data);
Py_DECREF(domains_array);
if (int(_val) == -1) return reportCanteraError();
return Py_BuildValue("i",_val);
}
@ -603,16 +611,20 @@ py_sim1D_setProfile(PyObject *self, PyObject *args)
return NULL;
PyArrayObject* pos_array = (PyArrayObject*)pos;
PyArrayObject* pos_array = (PyArrayObject*)
PyArray_ContiguousFromObject(pos, PyArray_DOUBLE, 1, 1);
double* pos_data = (double*)pos_array->data;
int pos_len = pos_array->dimensions[0];
PyArrayObject* v_array = (PyArrayObject*)v;
PyArrayObject* v_array = (PyArrayObject*)
PyArray_ContiguousFromObject(v, PyArray_DOUBLE, 1, 1);
double* v_data = (double*)v_array->data;
int v_len = v_array->dimensions[0];
_val = sim1D_setProfile(i,dom,comp,pos_len,pos_data,v_len,v_data);
_val = sim1D_setProfile(i,dom,comp,pos_len,pos_data,v_len,v_data);
Py_DECREF(pos_array);
Py_DECREF(v_array);
if (int(_val) == -1) return reportCanteraError();
return Py_BuildValue("i",_val);
}
@ -661,11 +673,13 @@ py_sim1D_setTimeStep(PyObject *self, PyObject *args)
return NULL;
PyArrayObject* nsteps_array = (PyArrayObject*)nsteps;
PyArrayObject* nsteps_array = (PyArrayObject*)
PyArray_ContiguousFromObject(nsteps, PyArray_INT, 1, 1);
int* nsteps_data = (int*)nsteps_array->data;
int nsteps_len = nsteps_array->dimensions[0];
_val = sim1D_setTimeStep(i,stepsize,nsteps_len,nsteps_data);
_val = sim1D_setTimeStep(i,stepsize,nsteps_len,nsteps_data);
Py_DECREF(nsteps_array);
if (int(_val) == -1) return reportCanteraError();
return Py_BuildValue("i",_val);
}

4
Cantera/python/src/ctphase_methods.cpp
View file

@ -244,7 +244,8 @@ phase_setarray(PyObject *self, PyObject *args)
PyObject* seq;
if (!PyArg_ParseTuple(args, "iiiO:phase_setarray", &ph, &job, &norm, &seq))
return NULL;
PyArrayObject* a = (PyArrayObject*)seq;
PyArrayObject* a = (PyArrayObject*)
PyArray_ContiguousFromObject(seq, PyArray_DOUBLE, 1, 1);
double* xd = (double*)a->data;
int len = a->dimensions[0];
switch (job) {
@ -257,6 +258,7 @@ phase_setarray(PyObject *self, PyObject *args)
default:
iok = -10;
}
Py_DECREF(a);
if (iok >= 0)
return Py_BuildValue("i",iok);
if (iok == -1)

5
Cantera/python/src/ctreactor_methods.cpp
View file

@ -263,8 +263,11 @@ py_flowdev_setParameters(PyObject *self, PyObject *args)
PyObject* c;
if (!PyArg_ParseTuple(args, "iiO:flowdev_setParameters", &n, &sz, &c))
return NULL;
double* x = (double*)((PyArrayObject*)c)->data;
PyArrayObject* ca = (PyArrayObject*)
PyArray_ContiguousFromObject(c, PyArray_DOUBLE, 1, 1);
double* x = (double*)ca->data;
int iok = flowdev_setParameters(n, sz, x);
Py_DECREF(ca);
if (iok < 0) return reportError(iok);
return Py_BuildValue("i",0);
}

4
Cantera/python/src/cttransport_methods.cpp
View file

@ -37,9 +37,11 @@ py_setParameters(PyObject *self, PyObject *args) {
if (!PyArg_ParseTuple(args, "iiiO:py_setParameters",
&n, &typ, &k, &parray)) return NULL;
PyArrayObject* a = (PyArrayObject*)parray;
PyArrayObject* a = (PyArrayObject*)
PyArray_ContiguousFromObject(parray, PyArray_DOUBLE, 1, 1);
double* xd = (double*)a->data;
int ok = trans_setParameters(n, typ, k, xd);
Py_DECREF(a);
if (ok < 0) return reportError(ok);
return Py_BuildValue("i",ok);
}

50
Cantera/src/BandMatrix.cpp
View file

@ -124,7 +124,7 @@ namespace Cantera {
* Perform an LU decomposition. LAPACK routine DGBTRF is used.
* The factorization is saved in ludata.
*/
void BandMatrix::factor() {
int BandMatrix::factor() {
int info=0;
copy(data.begin(), data.end(), ludata.begin());
ct_dgbtrf(rows(), columns(), nSubDiagonals(), nSuperDiagonals(),
@ -135,13 +135,15 @@ namespace Cantera {
m_factored = true;
}
else {
ofstream fout("bandmatrix.csv");
fout << *this << endl;
fout.close();
throw CanteraError("BandMatrix::factor",
"DGBTRF returned info = "+int2str(info)+".\n"
+"Matrix written to file bandmatrix.csv\n");
m_factored = false;
//ofstream fout("bandmatrix.csv");
//fout << *this << endl;
//fout.close();
//throw CanteraError("BandMatrix::factor",
// "DGBTRF returned info = "+int2str(info)+".\n"
// +"Matrix written to file bandmatrix.csv\n");
}
return info;
}
@ -170,29 +172,31 @@ namespace Cantera {
// "DGBTRS returned info = "+int2str(info)+".\n"
// +"Matrix written to file bandmatrix.csv\n");
// }
// }
// }
void BandMatrix::solve(int n, const doublereal* b, doublereal* x) {
int BandMatrix::solve(int n, const doublereal* b, doublereal* x) {
copy(b, b+n, x);
solve(n, x);
return solve(n, x);
}
void BandMatrix::solve(int n, doublereal* b) {
int BandMatrix::solve(int n, doublereal* b) {
int info = 0;
if (!m_factored) factor();
ct_dgbtrs(ctlapack::NoTranspose, columns(), nSubDiagonals(),
nSuperDiagonals(), 1, ludata.begin(), ldim(), ipiv().begin(),
b, columns(), info);
if (!m_factored) info = factor();
if (info == 0)
ct_dgbtrs(ctlapack::NoTranspose, columns(), nSubDiagonals(),
nSuperDiagonals(), 1, ludata.begin(), ldim(),
ipiv().begin(), b, columns(), info);
// error handling
if (info != 0) {
ofstream fout("bandmatrix.csv");
fout << *this << endl;
fout.close();
throw CanteraError("BandMatrix::solve",
"DGBTRS returned info = "+int2str(info)+".\n"
+"Matrix written to file bandmatrix.csv\n");
}
//if (info != 0) {
// ofstream fout("bandmatrix.csv");
// fout << *this << endl;
// fout.close();
// throw CanteraError("BandMatrix::solve",
// "DGBTRS returned info = "+int2str(info)+".\n"
// +"Matrix written to file bandmatrix.csv\n");
//}
return info;
}
ostream& operator<<(ostream& s, const BandMatrix& m) {

6
Cantera/src/BandMatrix.h
View file

@ -105,12 +105,12 @@ namespace Cantera {
/// Multiply b*A and write result to prod.
void leftMult(const double* b, double* prod) const;
void factor();
int factor();
//void solve(const vector_fp& b, vector_fp& x);
void solve(int n, const doublereal* b, doublereal* x);
void solve(int n, doublereal* b);
int solve(int n, const doublereal* b, doublereal* x);
int solve(int n, doublereal* b);
vector_fp::iterator begin() {
m_factored = false;

2
Cantera/src/InterfaceKinetics.cpp
View file

@ -173,7 +173,7 @@ namespace Cantera {
}
parseCompString(cov, cc);
doublereal c;
vector_fp cv(kk);
vector_fp cv(kk, 0.0);
for (k = 0; k < kk; k++) {
c = cc[speciesName(k)];
if (c > 0.0) cv[k] = c;

4
Cantera/src/Makefile.in
View file

@ -99,11 +99,11 @@ DEPENDS = $(EVERYTHING:.o=.d)
@CXX@ -c $< $(CXX_FLAGS)
#$(CXX_INCLUDES)
misc.o: misc.cpp
misc.o: misc.cpp ../../Makefile
echo '#define CANTERA_ROOT "@prefix@/cantera"' > ctdir.h
@CXX@ -c misc.cpp $(CXX_FLAGS)
ct2ctml.o: ct2ctml.cpp
ct2ctml.o: ct2ctml.cpp ../../Makefile
echo '#define PYTHON_EXE "@PYTHON_CMD@"' > pypath.h
@CXX@ -c ct2ctml.cpp $(CXX_FLAGS)

30
Cantera/src/oneD/MultiNewton.cpp
View file

@ -114,16 +114,36 @@ namespace Cantera {
*/
void MultiNewton::step(doublereal* x, doublereal* step,
OneDim& r, MultiJac& jac, int loglevel) {
int n;
int n, iok;
int sz = r.size();
r.eval(-1, x, step);
for (n = 0; n < sz; n++) {
step[n] = -step[n];
}
//try {
jac.solve(sz, step, step);
//}
//catch (CanteraError) {
try {
iok = jac.solve(sz, step, step);
if (iok > 0) {
iok--;
int nd = r.nDomains();
for (n = nd-1; n >= 0; n--)
if (iok >= r.start(n)) { break; }
Domain1D& dom = r.domain(n);
int offset = iok - r.start(n);
int pt = offset/dom.nComponents();
int comp = offset - pt*dom.nComponents();
throw CanteraError("MultiNewton::step",
"Jacobian is singular for domain "+
dom.id() + ", component "
+dom.componentName(comp)+" at point "
+int2str(pt));
}
else if (iok < 0)
throw CanteraError("MultiNewton::step",
"iok = "+int2str(iok));
}
catch (CanteraError) {
showErrors(cout);
}
#undef DEBUG_STEP
#ifdef DEBUG_STEP
bool ok = false;

2
Makefile.in
View file

@ -133,7 +133,7 @@ finish-install:
@INSTALL@ -d @prefix@/bin
@INSTALL@ bin/ck2cti* @prefix@/bin
@INSTALL@ -d @prefix@/doc
@INSTALL@ doc/*.pdf @prefix@/doc
#@INSTALL@ doc/*.pdf @prefix@/doc
@INSTALL@ -d @prefix@/cantera/demos/c++
@INSTALL@ examples/cxx/*.cpp @prefix@/cantera/demos/c++
@INSTALL@ examples/cxx/*.h @prefix@/cantera/demos/c++

4
README
View file

@ -1,9 +1,9 @@
C A N T E R A
release 1.4
release 1.5
4/12/2003
9/12/2003
Copyright (c) 2001-2003 California Institute of Technology

125
README.txt Normal file
View file

@ -0,0 +1,125 @@
C A N T E R A
release 1.5
9/12/2003
Copyright (c) 2001-2003 California Institute of Technology
License information
===================
See the file "License.txt" for information on the terms & conditions
for usage, and a DISCLAIMER OF ALL WARRANTIES.
All trademarks referenced herein are property of their respective
holders.
Building Cantera from the source code
=====================================
1) Unix/linux/cygwin 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:
configure --prefix=$HOME/my_cantera_dir
If necessary, edit 'configure' to set options appropriate for your
system.
After running 'configure', type:
make
make install
The last one may need to be run as super-user.
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.
The build process requires a 'make' utility compatible with GNU
'make'. If this has a different name on your system, define
environment variable MAKE to the name (e..g. 'gmake') before running
'configure'.
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
If either is missing or an error occurs, the interface is not installed.
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.
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.
Configuring Matlab
---------------------
The Matlab toolbox uses one compiled MEX program written in C++.
Before you can build it, Matlab needs to be configured
for your compiler. In Matlab type:
mex -setup
and enter the number for the compiler you wish to use.
The Matlab toolbox is built automatically by the Cantera build
process, but can also be built manually. To build the MEX file needed
for the Matlab toolbox, within Matlab go to to the 'cantera' directory
containing the toolbox and type 'buildux' on unix/linux/Mac OS X, or
'buildwin' on Windows.
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.
Customizing
-----------
Before running configure, the following environment variables may be set:
MAKE set to 'make' utility compatible with GNU make
CXX C++ compiler
F77 Fortran 77 compiler
PYTHON_CMD Python interpreter to use with Cantera
(default: 'python')
MATLAB_CMD Matlab command (default: 'matlab')
Additional customization can be done by editing the configure script.