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This commit is contained in:
Dave Goodwin 2005-01-08 22:28:01 +00:00
parent 3ecd3e3d82
commit 7e869c9953
13 changed files with 186 additions and 68 deletions
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6
Cantera/clib/src/ctmultiphase.cpp
View file

@ -67,6 +67,10 @@ static bool checkPhase(int i, int n) {
}
}
namespace Cantera {
int _equilflag(const char* xy);
}
extern "C" {
int DLL_EXPORT mix_new() {
@ -180,7 +184,7 @@ extern "C" {
doublereal DLL_EXPORT mix_equilibrate(int i, char* XY,
doublereal err, int maxiter) {
try {
return equilibrate(*_mix(i), XY, err, maxiter);
return equilibrate(*_mix(i), _equilflag(XY), err, maxiter);
}
catch (CanteraError) {
return DERR;

51
Cantera/python/Cantera/mixture.py
View file

@ -61,19 +61,45 @@ class Mixture:
"""Delete the Mixture instance. The phase objects are not deleted."""
_cantera.mix_del(self.__mixid)
## def __repr__(self):
## s = ''
## for p in range(len(self._phases)):
## s += '\n******************* Phase '+self._phases[p].name()+' ******************************\n'
## s += '\n Moles: '+`self.phaseMoles(p)`+'\n'
## s += self._phases[p].__repr__()+'\n\n'
## return s
def __str__(self):
s = ''
for p in range(len(self._phases)):
s += '\n******************* Phase '+self._phases[p].name()+' ******************************\n'
s += '\n Moles: '+`self.phaseMoles(p)`+'\n'
s += self._phases[p].__repr__()+'\n\n'
return s
def _addPhase(self, phase = None, moles = 0.0):
"""Add a phase to the mixture."""
for k in range(phase.nSpecies()):
self._spnames.append(phase.speciesName(k))
_cantera.mix_addPhase(self.__mixid, phase.thermo_hndl(), moles)
def nPhases(self):
"""Total number of phases defined for the mixture."""
return len(self._phases)
def phaseName(self, n):
"""Name of phase n."""
return self._phases[n].name()
def phaseNames(self):
"""Names of all phases in the order added."""
np = self.nPhases()
nm = []
for n in range(np):
nm.append(self.phaseName(n))
return nm
def phaseIndex(self, phase):
"""Index of phase with name 'phase'"""
np = self.nPhases()
if type(phase) <> types.StringType:
return phase
for n in range(np):
if self.phaseName(n) == phase:
return n
return -1
def nElements(self):
"""Total number of elements present in the mixture."""
@ -141,9 +167,16 @@ class Mixture:
def pressure(self):
"""The pressure [Pa]."""
return _cantera.mix_pressure(self.__mixid)
def phaseMoles(self, n):
def phaseMoles(self, n = -1):
"""Moles of phase n."""
return _cantera.mix_phaseMoles(self.__mixid, n)
if n == -1:
np = self.nPhases()
moles = zeros(np,'d')
for m in range(np):
moles[m] = _cantera.mix_phaseMoles(self.__mixid, m)
return moles
else:
return _cantera.mix_phaseMoles(self.__mixid, n)
def setPhaseMoles(self, n, moles):
"""Set the number of moles of phase n."""
_cantera.mix_setPhaseMoles(self.__mixid, n, moles)

56
Cantera/python/ctml_writer.py
View file

@ -1199,6 +1199,8 @@ class stoichiometric_solid(phase):
self._tr = transport
def conc_dim(self):
"""A stoichiometric solid always has unit activity, so the
generalized concentration is 1 (dimensionless)."""
return (0,0)
def build(self, p):
@ -1225,36 +1227,31 @@ class stoichiometric_liquid(stoichiometric_solid):
initial_state = None,
options = []):
stoichiometric_solid.__init__(self, name, 3, elements,
species, 'none',
stoichiometric_solid.__init__(self, name, elements,
species, density, transport,
initial_state, options)
self._dens = density
self._pure = 1
if self._dens < 0.0:
raise CTI_Error('density must be specified.')
self._tr = transport
class pure_solid(stoichiometric_solid):
"""Deprecated. Use stoichiometric_solid"""
def __init__(self,
name = '',
elements = '',
species = '',
density = -1.0,
transport = 'None',
initial_state = None,
options = []):
## class pure_solid(stoichiometric_solid):
## """Deprecated. Use stoichiometric_solid"""
## def __init__(self,
## name = '',
## elements = '',
## species = '',
## density = -1.0,
## transport = 'None',
## initial_state = None,
## options = []):
stoichiometric_solid.__init__(self, name, 3, elements,
species, 'none',
initial_state, options)
self._dens = density
self._pure = 1
if self._dens < 0.0:
raise CTI_Error('density must be specified.')
self._tr = transport
print 'WARNING: entry type pure_solid is deprecated.'
print 'Use stoichiometric_solid instead.'
## stoichiometric_solid.__init__(self, name, 3, elements,
## species, 'none',
## initial_state, options)
## self._dens = density
## self._pure = 1
## if self._dens < 0.0:
## raise CTI_Error('density must be specified.')
## self._tr = transport
## print 'WARNING: entry type pure_solid is deprecated.'
## print 'Use stoichiometric_solid instead.'
class metal(phase):
@ -1495,7 +1492,10 @@ if __name__ == "__main__":
# $Revision$
# $Date$
# $Log$
# Revision 1.8 2004-12-02 22:11:28 dggoodwin
# Revision 1.9 2005-01-08 22:28:01 dggoodwin
# *** empty log message ***
#
# Revision 1.8 2004/12/02 22:11:28 dggoodwin
# *** empty log message ***
#
# Revision 1.7 2004/11/15 02:33:21 dggoodwin

4
Cantera/src/ChemEquil.h
View file

@ -174,9 +174,7 @@ namespace Cantera {
* calculation.
*/
inline void equilibrate(thermo_t& s, const char* XY) {
ChemEquil e;
e.equilibrate(s,_equilflag(XY));
s.setElementPotentials(e.elementPotentials());
equilibrate(s,_equilflag(XY));
}
}

34
Cantera/src/MultiPhase.cpp
View file

@ -1,4 +1,5 @@
#include "MultiPhase.h"
#include "MultiPhaseEquil.h"
#include "ThermoPhase.h"
#include "DenseMatrix.h"
@ -19,6 +20,7 @@ namespace Cantera {
// store its number of moles
m_moles.push_back(moles);
m_temp_OK.push_back(true);
// update the number of phases and the total number of
// species
@ -143,6 +145,22 @@ namespace Cantera {
}
}
/// Chemical potentials. Write into array \c mu the chemical
/// potentials of all species [J/kmol].
void MultiPhase::getValidChemPotentials(doublereal not_mu,
doublereal* mu) {
index_t i, loc = 0;
updatePhases();
for (i = 0; i < m_np; i++) {
if (tempOK(i) || m_phase[i]->nSpecies() > 1)
m_phase[i]->getChemPotentials(mu + loc);
else
fill(mu + loc, mu + loc + m_phase[i]->nSpecies(), not_mu);
loc += m_phase[i]->nSpecies();
}
}
/// Chemical potentials. Write into array \c mu the chemical
/// potentials of all species [J/kmol].
void MultiPhase::getStandardChemPotentials(doublereal* mu) {
@ -240,7 +258,23 @@ namespace Cantera {
doublereal* x = m_moleFractions.begin() + loc;
loc += nsp;
m_phase[p]->setState_TPX(m_temp, m_press, x);
m_temp_OK[p] = true;
if (m_temp < m_phase[p]->minTemp()
|| m_temp > m_phase[p]->maxTemp()) m_temp_OK[p] = false;
}
}
doublereal MultiPhase::equilibrate(int XY, doublereal err,
int maxsteps) {
cout << "in equil" << endl;
init();
if (m_equil == 0) {
m_equil = new MultiPhaseEquil(this);
}
m_equil->equilibrate(XY, err, maxsteps);
delete m_equil;
m_equil = 0;
}
}

16
Cantera/src/MultiPhase.h
View file

@ -7,6 +7,8 @@
namespace Cantera {
class MultiPhaseEquil;
/// A class for multiphase mixtures. The mixture can contain any
/// number of phases of any type. All phases have the same
/// temperature and pressure, and a specified number of moles.
@ -27,7 +29,7 @@ namespace Cantera {
/// Constructor. The constructor takes no arguments, since
/// phases are added using method addPhase.
MultiPhase() : m_temp(0.0), m_press(0.0),
m_nel(0), m_nsp(0), m_init(false) {}
m_nel(0), m_nsp(0), m_init(false), m_equil(0) {}
/// Destructor. Does nothing. Class MultiPhase does not take
/// "ownership" (i.e. responsibility for destroying) the
@ -93,6 +95,8 @@ namespace Cantera {
/// potentials of all species [J/kmol].
void getChemPotentials(doublereal* mu);
void getValidChemPotentials(doublereal not_mu, doublereal* mu);
/// Chemical potentials. Write into array \c mu the chemical
/// potentials of all species [J/kmol].
void getStandardChemPotentials(doublereal* mu);
@ -102,6 +106,10 @@ namespace Cantera {
return m_temp;
}
doublereal equilibrate(int XY, doublereal err = 1.0e-9,
int maxsteps = 1000);
/// Set the temperature [K].
void setTemperature(doublereal T) {
m_temp = T;
@ -143,6 +151,10 @@ namespace Cantera {
void setMoles(doublereal* n);
bool tempOK(index_t p) {
return m_temp_OK[p];
}
protected:
/// Set the states of the phase objects to the locally-stored
@ -165,6 +177,8 @@ namespace Cantera {
index_t m_nel;
index_t m_nsp;
bool m_init;
vector<bool> m_temp_OK;
MultiPhaseEquil* m_equil;
};
inline std::ostream& operator<<(std::ostream& s, Cantera::MultiPhase& x) {

17
Cantera/src/MultiPhaseEquil.cpp
View file

@ -416,14 +416,6 @@ namespace Cantera {
void MultiPhaseEquil::step(doublereal omega, vector_fp& deltaN) {
index_t k, ik;
//if (m_iter > 500) {
// for (ik = 0; ik < m_nsp; ik++) {
//k = m_order[ik];
//if (ik < m_nel) cout << "*";
//cout << m_mix->speciesName(m_species[k]) <<
// ": " << m_moles[k] << " += " << omega << " * " << deltaN[k] << endl;
// }
//}
if (omega < 0.0)
throw CanteraError("step","negative omega");
@ -438,6 +430,7 @@ namespace Cantera {
m_lastmoles[k] = m_moles[k];
if (m_majorsp[k]) {
m_moles[k] += omega * deltaN[k];
if (m_moles[k] < 0.0) m_moles[k] = 0.0;
}
else {
m_moles[k] = fabs(m_moles[k])*fminn(10.0, exp(-m_deltaG_RT[ik - m_nel]));
@ -544,7 +537,8 @@ namespace Cantera {
// compute the gradient of G at this new position in the
// current direction. If it is positive, then we have overshot
// the minimum. In this case, interpolate back.
m_mix->getChemPotentials(m_mu.begin());
doublereal not_mu = 1.0e8;
m_mix->getValidChemPotentials(not_mu, m_mu.begin());
doublereal grad1 = 0.0;
for (k = 0; k < m_nsp; k++) {
grad1 += m_work[k] * m_mu[m_species[k]];
@ -573,8 +567,8 @@ namespace Cantera {
dxi.resize(m_nsp - m_nel);
computeN();
m_mix->getChemPotentials(m_mu.begin());
doublereal not_mu = 1.0e8;
m_mix->getValidChemPotentials(not_mu, m_mu.begin());
for (j = 0; j < m_nsp - m_nel; j++) {
@ -590,6 +584,7 @@ namespace Cantera {
m_deltaG_RT[j] = dg_rt;
fctr = 1.0;
// if this is a formation reaction for a single-component phase,
// check whether reaction should be included
ik = j + m_nel;

2
Cantera/src/MultiPhaseEquil.h
View file

@ -43,7 +43,7 @@ namespace Cantera {
for (i = 0; i < maxsteps; i++) {
stepComposition();
if (error() < err) break;
}
}
if (i >= maxsteps) {
printInfo();
throw CanteraError("MultiPhaseEquil::equilibrate",

4
Cantera/src/SpeciesThermoFactory.cpp
View file

@ -195,8 +195,10 @@ namespace Cantera {
getFloatArray(f0.child("floatArray"), c0, false);
if (dualRange)
getFloatArray(f1ptr->child("floatArray"), c1, false);
else
else {
c1.resize(7,0.0);
copy(c0.begin(), c0.end(), c1.begin());
}
}
else if (fabs(tmax1 - tmin0) < 0.01) {
tmin = tmin1;

26
Cantera/src/config.h
View file

@ -11,7 +11,7 @@
// These flags turn on or off features that are still in
// development and are not yet stable.
#undef DEV_EQUIL
#define DEV_EQUIL
//------------------------ Fortran settings -------------------//
@ -59,8 +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
/* #undef 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.
@ -68,19 +68,33 @@ 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
/* #undef WINMSVC */
//--------- Fonts for reaction path diagrams ----------------------
#define RXNPATH_FONT "Helvetica"
//--------------------- 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. 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 */
/* #undef HAS_NUMERIC */
//--------------------- Cantera -----------------------------------
/* #undef CANTERA_ROOT */
// 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 "/Applications/Cantera/data"
#define INCL_PURE_FLUIDS 1
//--------------------- compile options ----------------------------
/* #define USE_PCH 1 */
#define USE_PCH 1
#endif

26
config.h
View file

@ -11,7 +11,7 @@
// These flags turn on or off features that are still in
// development and are not yet stable.
#undef DEV_EQUIL
#define DEV_EQUIL
//------------------------ Fortran settings -------------------//
@ -59,8 +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
/* #undef 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.
@ -68,19 +68,33 @@ 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
/* #undef WINMSVC */
//--------- Fonts for reaction path diagrams ----------------------
#define RXNPATH_FONT "Helvetica"
//--------------------- 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. 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 */
/* #undef HAS_NUMERIC */
//--------------------- Cantera -----------------------------------
/* #undef CANTERA_ROOT */
// 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 "/Applications/Cantera/data"
#define INCL_PURE_FLUIDS 1
//--------------------- compile options ----------------------------
/* #define USE_PCH 1 */
#define USE_PCH 1
#endif

2
configure vendored
View file

@ -108,7 +108,7 @@ PYTHON_CMD=${PYTHON_CMD:="default"}
# The Cantera Python interface can be built with either the numarray
# or Numeric packages. Set this to "y" to use Numeric, or anything
# else to use numarray.
USE_NUMERIC=${USE_NUMERIC:="y"}
USE_NUMERIC=${USE_NUMERIC:="n"}
# Set this to 'y' when site packages must be put in system directories
# but Cantera tutorials must be put in user space. An alternative to

10
tools/src/package4mac.in
View file

@ -12,6 +12,9 @@ RESDIR=$PKGDIR/Cantera/resources_dir
NUMPYDIR=$PKGDIR/Numeric/root_dir/Library/Python/$PYVERSION
NUMRESDIR=$PKGDIR/Numeric/resources_dir
NUMARRAYPYDIR=$PKGDIR/numarray/root_dir/Library/Python/$PYVERSION
NUMARRAYRESDIR=$PKGDIR/numarray/resources_dir
# where Cantera has been installed
instdir=/Applications/Cantera
pylibdir=/Library/Python/$PYVERSION
@ -24,11 +27,16 @@ $INSTALL -d $RESDIR
$INSTALL -d $NUMPYDIR/Numeric
$INSTALL -d $NUMRESDIR
$INSTALL -d $NUMARRAYPYDIR/Numeric
$INSTALL -d $NUMARRAYRESDIR
rm -r -f $CTDIR/*
rm -r -f $PYDIR/*
rm -r -f $RESDIR/*
rm -r -f $NUMPYDIR/*
rm -r -f $NUMRESDIR/*
rm -r -f $NUMARRAYPYDIR/*
rm -r -f $NUMARRAYRESDIR/*
cp -R -f $instdir/* $CTDIR
chmod +x $CTDIR/bin/*
@ -48,3 +56,5 @@ cp -f @ctroot@/License.rtf $RESDIR
cp -R -f $pylibdir/Numeric/* $NUMPYDIR/Numeric
cp -f $pylibdir/Numeric.pth $NUMPYDIR
cp -R -f $pylibdir/numarray/* $NUMARRAYPYDIR/numarray