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This commit is contained in:
Dave Goodwin 2005-07-22 04:02:05 +00:00
parent 44a4226481
commit 9e54a6857e
28 changed files with 292 additions and 132 deletions
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9
Cantera/clib/src/ct.cpp
View file

@ -16,7 +16,7 @@
#endif
// Cantera includes
#include "ChemEquil.h"
#include "equil.h" //"ChemEquil.h"
#include "KineticsFactory.h"
#include "transport/TransportFactory.h"
#include "ctml.h"
@ -487,14 +487,13 @@ extern "C" {
catch (CanteraError) {return -1;}
}
int DLL_EXPORT th_equil(int n, int XY, int solver,
double rtol, int maxsteps, int loglevel) {
int DLL_EXPORT th_equil(int n, char* XY, int solver,
double rtol, int maxsteps, int maxiter, int loglevel) {
try {
equilibrate(*th(n), XY, solver, rtol, maxsteps,
loglevel); return 0;
maxiter, loglevel); return 0;
}
catch (CanteraError) {
cout << "exception caught in th_equil. returning -1." << endl;
return -1;
}
}

4
Cantera/clib/src/ct.h
View file

@ -80,8 +80,8 @@ extern "C" {
int DLL_IMPORT th_set_UV(int n, double* vals);
int DLL_IMPORT th_set_SV(int n, double* vals);
int DLL_IMPORT th_set_SP(int n, double* vals);
int DLL_IMPORT th_equil(int n, int XY, int solver,
double rtol, int maxsteps, int loglevel);
int DLL_IMPORT th_equil(int n, char* XY, int solver,
double rtol, int maxsteps, int maxiter, int loglevel);
#ifdef INCL_PURE_FLUIDS
double DLL_IMPORT th_critTemperature(int n);

4
Cantera/clib/src/ctmultiphase.cpp
View file

@ -1,5 +1,6 @@
// Cantera includes
#include "equil.h"
#include "MultiPhase.h"
#include "MultiPhaseEquil.h"
@ -196,11 +197,10 @@ extern "C" {
doublereal DLL_EXPORT mix_equilibrate(int i, char* XY,
doublereal err, int maxsteps, int maxiter, int loglevel) {
try {
return _mix(i)->equilibrate(_equilflag(XY),
return equilibrate(*_mix(i), XY,
err, maxsteps, maxiter, loglevel);
}
catch (CanteraError) {
write_logfile("equil_err.html");
return DERR;
}
}

2
Cantera/cxx/demos/flamespeed.cpp
View file

@ -57,7 +57,7 @@ int flamespeed(int np, void* p) {
gas.getMassFractions(yin);
try {
equilibrate(gas,HP);
equilibrate(gas,"HP");
}
catch (CanteraError) {
showErrors(cout);

1
Cantera/cxx/include/equilibrium.h
View file

@ -5,6 +5,7 @@
*/
#ifndef CT_EQUIL_INCL
#define CT_EQUIL_INCL
#include "kernel/equil.h"
#include "kernel/ChemEquil.h"
#include "kernel/MultiPhaseEquil.h"
#endif

6
Cantera/fortran/src/fct.cpp
View file

@ -14,7 +14,7 @@
#endif
// Cantera includes
#include "ChemEquil.h"
#include "equil.h"
#include "KineticsFactory.h"
#include "transport/TransportFactory.h"
#include "ctml.h"
@ -368,9 +368,9 @@ extern "C" {
catch (CanteraError) {handleError(); return -1;}
}
status_t DLL_EXPORT th_equil_(const integer* n, integer* XY) {
status_t DLL_EXPORT th_equil_(const integer* n, char* XY, ftnlen lenxy) {
try {
equilibrate(*_fth(n), *XY); return 0;
equilibrate(*_fth(n), f2string(XY,lenxy).c_str()); return 0;
}
catch (CanteraError) {handleError(); return -1;}
}

97
Cantera/matlab/cantera/@ThermoPhase/equilibrate.m
View file

@ -1,17 +1,38 @@
function a = equilibrate(a, xy, solver, rtol, maxsteps, loglevel)
function a = equilibrate(a, xy, solver, rtol, maxsteps, maxiter, loglevel)
% EQUILIBRATE Set the phase to a state of chemical equilibrium.
%
% The second argument must be one of the strings 'TP', 'TV',
% 'HP', 'SP', 'SV', 'UV', 'PT', 'VT', 'PH', 'PS', 'VS', or 'VU',
% and specifies the two thermodynamic properties held fixed at
% the values in the initial state. Note that if U, H, V, or S is
% specified, it is the specific value (per unit mass), not the
% molar value, that is held fixed.
% XY -- A two-letter string, which must be one of the set
% ['TP','TV','HP','SP','SV','UV','PT','VT','PH','PS','VS','VU'].
% If H, U, S, or V is specified, the value must be the specific
% value (per unit mass).
%
% solver -- specifies the equilibrium solver to use. If solver
% = 0, a fast solver using the element potential method will be
% used. If solver > 0, a slower but more robust Gibbs
% minimization solver will be used. If solver < 0 or
% unspecified, the fast solver will be tried first, then if it
% fails the other will be tried.
%
% rtol -- the relative error tolerance.
%
% maxsteps -- maximum number of steps in composition to take to
% find a converged solution.
%
% maxiter -- for the Gibbs minimization solver only, this
% specifies the number of 'outer' iterations on T or P when
% some property pair other than TP is specified.
%
% loglevel -- set to a value > 0 to write diagnostic output to
% a file in HTML format. Larger values generate more detailed
% information. The file will be named 'equilibrate_log.html.'
% Subsequent files will be named 'equillibrate_log1.html',
% etc., so that log files are not overwritten.
%
%
% use the ChemEquil solver by default
if nargin < 3
solver = 0;
solver = -1;
end
if nargin < 4
rtol = 1.0e-9;
@ -20,38 +41,42 @@ if nargin < 5
maxsteps = 1000;
end
if nargin < 6
maxiter = 100;
end
if nargin < 7
loglevel = 0;
end
iok = 0;
switch xy
case 'TP'
iok = thermo_set(a.tp_id, 50, 104, solver, rtol, maxsteps, loglevel);
case 'TV'
iok = thermo_set(a.tp_id, 50, 100, solver, rtol, maxsteps, loglevel);
case 'HP'
iok = thermo_set(a.tp_id, 50, 101, solver, rtol, maxsteps, loglevel);
case 'SP'
iok = thermo_set(a.tp_id, 50, 102, solver, rtol, maxsteps, loglevel);
case 'SV'
iok = thermo_set(a.tp_id, 50, 107, solver, rtol, maxsteps, loglevel);
case 'UV'
iok = thermo_set(a.tp_id, 50, 105, solver, rtol, maxsteps, loglevel);
case 'PT'
iok = thermo_set(a.tp_id, 50, 104, solver, rtol, maxsteps, loglevel);
case 'VT'
iok = thermo_set(a.tp_id, 50, 100, solver, rtol, maxsteps, loglevel);
case 'PH'
iok = thermo_set(a.tp_id, 50, 101, solver, rtol, maxsteps, loglevel);
case 'PS'
iok = thermo_set(a.tp_id, 50, 102, solver, rtol, maxsteps, loglevel);
case 'VS'
iok = thermo_set(a.tp_id, 50, 107, solver, rtol, maxsteps, loglevel);
case 'VU'
iok = thermo_set(a.tp_id, 50, 105, solver, rtol, maxsteps, loglevel);
otherwise
error('unsupported option')
end
iok = thermo_set(a.tp_id, 50, xy, solver, rtol, maxsteps, maxiter, loglevel);
% $$$ switch xy
% $$$ case 'TP'
% $$$ iok = thermo_set(a.tp_id, 50, 104, solver, rtol, maxsteps, loglevel);
% $$$ case 'TV'
% $$$ iok = thermo_set(a.tp_id, 50, 100, solver, rtol, maxsteps, loglevel);
% $$$ case 'HP'
% $$$ iok = thermo_set(a.tp_id, 50, 101, solver, rtol, maxsteps, loglevel);
% $$$ case 'SP'
% $$$ iok = thermo_set(a.tp_id, 50, 102, solver, rtol, maxsteps, loglevel);
% $$$ case 'SV'
% $$$ iok = thermo_set(a.tp_id, 50, 107, solver, rtol, maxsteps, loglevel);
% $$$ case 'UV'
% $$$ iok = thermo_set(a.tp_id, 50, 105, solver, rtol, maxsteps, loglevel);
% $$$ case 'PT'
% $$$ iok = thermo_set(a.tp_id, 50, 104, solver, rtol, maxsteps, loglevel);
% $$$ case 'VT'
% $$$ iok = thermo_set(a.tp_id, 50, 100, solver, rtol, maxsteps, loglevel);
% $$$ case 'PH'
% $$$ iok = thermo_set(a.tp_id, 50, 101, solver, rtol, maxsteps, loglevel);
% $$$ case 'PS'
% $$$ iok = thermo_set(a.tp_id, 50, 102, solver, rtol, maxsteps, loglevel);
% $$$ case 'VS'
% $$$ iok = thermo_set(a.tp_id, 50, 107, solver, rtol, maxsteps, loglevel);
% $$$ case 'VU'
% $$$ iok = thermo_set(a.tp_id, 50, 105, solver, rtol, maxsteps, loglevel);
% $$$ otherwise
% $$$ error('unsupported option')
% $$$ end
if iok < 0
e = geterr;
if e == 0

4
Cantera/matlab/cantera/@ThermoPhase/private/thermo_set.m
View file

@ -1,4 +1,4 @@
function i = thermo_set(n, job, a, b, c, d, e)
function i = thermo_set(n, job, a, b, c, d, e, f)
if nargin == 2
i = ctmethods(20,n,-job);
elseif nargin == 3
@ -11,4 +11,6 @@ elseif nargin == 6
i = ctmethods(20, n,-job, a, b, c, d);
elseif nargin == 7
i = ctmethods(20, n,-job, a, b, c, d, e);
elseif nargin == 8
i = ctmethods(20, n,-job, a, b, c, d, e, f);
end

7
Cantera/matlab/cantera/private/thermomethods.cpp
View file

@ -60,12 +60,13 @@ static void thermoset( int nlhs, mxArray *plhs[],
// equilibrate
else if (job == 50) {
int xy = getInt(prhs[3]); //int(*ptr);
char* xy = getString(prhs[3]); //int(*ptr);
int solver = getInt(prhs[4]);
double rtol = getDouble(prhs[5]);
int maxsteps = getInt(prhs[6]);
int loglevel = getInt(prhs[7]);
ierr = th_equil(th, xy, solver, rtol, maxsteps, loglevel);
int maxiter = getInt(prhs[7]);
int loglevel = getInt(prhs[8]);
ierr = th_equil(th, xy, solver, rtol, maxsteps, maxiter, loglevel);
}
if (ierr < 0) reportError();

39
Cantera/python/Cantera/ThermoPhase.py
View file

@ -269,20 +269,41 @@ class ThermoPhase(Phase):
"""Set the electric potential."""
_cantera.thermo_setfp(self._phase_id, 6, v, 0);
def equilibrate(self, XY, solver = 0, rtol = 1.0e-9,
maxsteps = 1000, loglevel = 0):
def equilibrate(self, XY, solver = -1, rtol = 1.0e-9,
maxsteps = 1000, maxiter = 100, loglevel = 0):
"""Set to a state of chemical equilibrium holding property pair
'XY' constant. The pair is specified by a two-letter string,
which must be one of the set
'XY' constant.
XY -- A two-letter string, which must be one of the set
['TP','TV','HP','SP','SV','UV','PT','VT','PH','PS','VS','VU'].
If H, U, S, or V is specified, the value must be the specific
value (per unit mass).
solver -- specifies the equilibrium solver to use. If solver =
0, a fast solver using the element potential method will be
used. If solver > 0, a slower but more robust Gibbs
minimization solver will be used. If solver < 0 or
unspecified, the fast solver will be tried first, then if it
fails the other will be tried.
rtol -- the relative error tolerance.
maxsteps -- maximum number of steps in composition to take to
find a converged solution.
maxiter -- for the Gibbs minimization solver only, this
specifies the number of 'outer' iterations on T or P when some
property pair other than TP is specified.
loglevel -- set to a value > 0 to write diagnostic output to a
file in HTML format. Larger values generate more detailed
information. The file will be named 'equilibrate_log.html.'
Subsequent files will be named 'equillibrate_log1.html', etc.,
so that log files are not overwritten.
"""
ixy = ThermoPhase._equilmap[XY]
if ixy > 0:
_cantera.thermo_equil(self._phase_id, ixy, solver, rtol, maxsteps, loglevel)
else:
raise 'invalid equilibrium option: '+XY
_cantera.thermo_equil(self._phase_id, XY, solver,
rtol, maxsteps, maxiter, loglevel)
def critTemperature(self):

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

@ -288,8 +288,6 @@ class Mixture:
"""
i = _cantera.mix_equilibrate(self.__mixid, XY, err, maxsteps,
maxiter, loglevel)
if loglevel > 0:
writeLogFile("equilibrate_log");
def selectSpecies(self, f, species):
"""Given an array 'f' of floating-point species properties,

14
Cantera/python/examples/equilibrium/stoich.py
View file

@ -27,8 +27,17 @@ gas.set(T = temp, P = OneAtm, X = comp)
# (ChemEquil) solver... (This will fail, throwing an exception that
# will be caught in the 'except' block, where we will try the other
# solver.)
####################################################################
# Note: We are setting solver = 0 here to demonstrate the difference
# between the two solvers. If you do not set 'solver', or set it to a
# negative value, then ChemEquil will be tried first, and if it fails
# the MultiPhaseEquil solver will be tried. In most cases this will
# give the best results.
####################################################################
try:
gas.equilibrate("TP")
gas.equilibrate("TP", solver = 0) # use the ChemEquil (0) solver
except:
print "ChemEquil solver failed! Try the MultiPhaseEquil solver..."
@ -42,6 +51,9 @@ except:
# 1.0e-9), max_steps (default = 1000), loglevel (default = 0).
mix = Mixture([(gas,1.0)])
mix.equilibrate("TP", loglevel=4)
# Note: another way to do this is:
# gas.equilibrate("TP", solver = 1, loglevel = 4)
# print a summary of the results
print gas

9
Cantera/python/src/ctthermo_methods.cpp
View file

@ -231,17 +231,18 @@ thermo_equil(PyObject *self, PyObject *args)
{
int iok = -2;
int th;
int XY;
char* XY;
int solver;
double rtol;
int maxsteps;
int maxiter;
int loglevel;
if (!PyArg_ParseTuple(args, "iiidii:thermo_equil", &th, &XY,
&solver, &rtol, &maxsteps, &loglevel))
if (!PyArg_ParseTuple(args, "isidiii:thermo_equil", &th, &XY,
&solver, &rtol, &maxsteps, &maxiter, &loglevel))
return NULL;
iok = th_equil(th, XY, solver, rtol, maxsteps, loglevel);
iok = th_equil(th, XY, solver, rtol, maxsteps, maxiter, loglevel);
if (iok >= 0)
return Py_BuildValue("i",iok);
if (iok == -1) return reportCanteraError();

4
Cantera/src/Makefile.in
View file

@ -72,8 +72,8 @@ HETEROKIN = $(THERMO) $(HETEROKIN_OBJ)
CK = $(KINETICS)
# chemical equilibrium
EQUIL_OBJ = ChemEquil.o MultiPhaseEquil.o sort.o MultiPhase.o
EQUIL_H = ChemEquil.h MultiPhaseEquil.h MultiPhase.h sort.h
EQUIL_OBJ = ChemEquil.o MultiPhaseEquil.o sort.o MultiPhase.o equilibrate.o
EQUIL_H = ChemEquil.h MultiPhaseEquil.h MultiPhase.h sort.h equil.h
EQUIL = $(THERMO) $(EQUIL_OBJ)
# reaction path analysis

11
Cantera/src/PropertyCalculator.h
View file

@ -15,10 +15,15 @@
namespace Cantera {
/// Classes used by ChemEquil. These classes are used only by the
/// ChemEquil equilibrium solver. Each one returns a particular
/// property of the object supplied as the argument.
///
template<class M>
class PropertyCalculator {
public:
virtual doublereal value(const M& s) =0;
virtual string symbol() =0;
};
template<class M>
@ -27,6 +32,7 @@ namespace Cantera {
virtual doublereal value(const M& s) {
return s.enthalpy_mass();
}
virtual string symbol() { return "H"; }
};
template<class M>
@ -35,6 +41,7 @@ namespace Cantera {
virtual doublereal value(const M& s) {
return s.entropy_mass();
}
virtual string symbol() { return "S"; }
};
template<class M>
@ -43,6 +50,7 @@ namespace Cantera {
virtual doublereal value(const M& s) {
return s.temperature();
}
virtual string symbol() { return "T"; }
};
template<class M>
@ -51,6 +59,7 @@ namespace Cantera {
virtual doublereal value(const M& s) {
return s.pressure();
}
virtual string symbol() { return "P"; }
};
template<class M>
@ -59,6 +68,7 @@ namespace Cantera {
virtual doublereal value(const M& s) {
return s.density();
}
virtual string symbol() { return "V"; }
};
template<class M>
@ -67,6 +77,7 @@ namespace Cantera {
virtual doublereal value(const M& s) {
return s.intEnergy_mass();
}
virtual string symbol() { return "U"; }
};
}

9
Cantera/src/ThermoPhase.h
View file

@ -73,7 +73,7 @@ namespace Cantera {
/// a base class, so this constructor should not be called
/// explicitly.
ThermoPhase() : Phase(), m_spthermo(0), m_speciesData(0),
m_index(-1), m_phi(0.0) {}
m_index(-1), m_phi(0.0), m_hasElementPotentials(false) {}
/// Destructor. Deletes the species thermo manager.
@ -684,10 +684,12 @@ namespace Cantera {
// the element potentials to this object
void setElementPotentials(const vector_fp& lambda) {
m_lambda = lambda;
m_hasElementPotentials = true;
}
void getElementPotentials(doublereal* lambda) {
copy(m_lambda.begin(), m_lambda.end(), lambda);
if (m_hasElementPotentials)
copy(m_lambda.begin(), m_lambda.end(), lambda);
}
//@}
@ -809,7 +811,7 @@ namespace Cantera {
*
* @see importCTML.cpp
*/
virtual void initThermo() {}
virtual void initThermo() { }
@ -876,6 +878,7 @@ namespace Cantera {
int m_index;
doublereal m_phi;
vector_fp m_lambda;
bool m_hasElementPotentials;
private:

20
Cantera/src/global.h
View file

@ -91,10 +91,24 @@ namespace Cantera {
/// Close a Cantera input file.
void close_XML_File(string file);
void beginLogGroup(string title, int loglevel=1);
void addLogEntry(string tag, string value, int loglevel=1);
void endLogGroup(int loglevel=1);
#ifdef WITH_HTML_LOGS
void beginLogGroup(string title, int loglevel=-99);
void addLogEntry(string tag, string value);
void addLogEntry(string tag, doublereal value);
void addLogEntry(string tag, int value);
void addLogEntry(string msg);
void endLogGroup(string title="");
void write_logfile(string file = "log.html");
#else
inline void beginLogGroup(string title, int loglevel=-99) {}
inline void addLogEntry(string tag, string value) {}
inline void addLogEntry(string tag, doublereal value) {}
inline void addLogEntry(string tag, int value) {}
inline void addLogEntry(string msg) {}
inline void endLogGroup(string title="") {}
inline void write_logfile(string file = "log.html") {}
#endif
}
#endif

91
Cantera/src/misc.cpp
View file

@ -57,8 +57,11 @@ namespace Cantera {
// install a default logwriter that writes to standard
// output / standard error
logwriter = new Logger();
// HTML log files
xmllog = 0;
current = 0;
loglevel = 0;
}
/// Delete any open XML trees, the logwriter, and
@ -72,7 +75,8 @@ namespace Cantera {
}
delete logwriter;
if (xmllog) {
delete xmllog;
write_logfile("orphan");
//delete xmllog;
}
}
@ -89,6 +93,9 @@ namespace Cantera {
string sleep;
Logger* logwriter;
XML_Node *xmllog, *current;
int loglevel;
vector<int> loglevels;
vector<string> loggroups;
};
@ -624,7 +631,7 @@ namespace Cantera {
__app->logwriter = logwriter;
}
#ifdef WITH_HTML_LOGS
/////////////////////////////////////////////////////////////////
///
@ -638,16 +645,19 @@ namespace Cantera {
/// C. You want to be able to print diagnostic messages just from
/// function A, or from A and B, or from A, B, and C, or to turn
/// off printing diagnostic messages altogether. All you need to
/// do is to pass into each function the parameter loglevel, and
/// when calling other functions decrement the value of
/// logvalue. Since the procedures that print HTML log output only
/// do so if loglevel > 0, the initial value of loglevel controls
/// how deeply nested the log messages will be. For an example of
/// how to do this, see files MultiPhase.cpp and
/// MultiPhaseEquil.cpp.
/// do is call 'beginLogGroup' within function A, and specify a
/// loglevel value. Then in B, call beginLogGroup again, but
/// without an explicit value for loglevel. By default, the
/// current level is decremented by one in beginLogGroup. If it
/// is <= 0, no log messages are written. Thus, if each function
/// begins with beginLogGroup and calls endLogGroup before
/// returning, then setting loglevel = 3 will cause messages from
/// A, B, and C to be written (in nested HTML lists), loglevel =
/// 2 results in messages only being written from A and B, etc.
///
//////////////////////////////////////////////////////////////////
/// Create a new group for log messages. Usually this is called
/// upon entering the function, with the title parameter equal to
/// the name of the function or method. Subsequent messages
@ -655,22 +665,49 @@ namespace Cantera {
/// heading, until endLogGroup() is called.
/// @ingroup HTML_logs
void beginLogGroup(string title, int loglevel) {
if (loglevel <= 0) return;
appinit();
if (loglevel != -99) __app->loglevel = loglevel;
else __app->loglevel--;
__app->loglevels.push_back(__app->loglevel);
__app->loggroups.push_back(title);
if (__app->loglevel <= 0) return;
if (__app->xmllog == 0) {
__app->xmllog = new XML_Node("html");
__app->current = &__app->xmllog->addChild("ul");
}
__app->current = &__app->current->addChild("li",title);
__app->current = &__app->current->addChild("li","<b>"+title+"</b>");
__app->current = &__app->current->addChild("ul");
}
/// Add an entry to the log file. Entries appear in the form "tag:
/// value".
/// @ingroup HTML_logs
void addLogEntry(string tag, string value, int loglevel) {
if (loglevel <= 0) return;
__app->current->addChild("li",tag+": "+value);
void addLogEntry(string tag, string value) {
if (__app->loglevel > 0)
__app->current->addChild("li",tag+": "+value);
}
/// Add an entry to the log file. Entries appear in the form "tag:
/// value".
/// @ingroup HTML_logs
void addLogEntry(string tag, doublereal value) {
if (__app->loglevel > 0)
__app->current->addChild("li",tag+": "+fp2str(value));
}
/// Add an entry to the log file. Entries appear in the form "tag:
/// value".
/// @ingroup HTML_logs
void addLogEntry(string tag, int value) {
if (__app->loglevel > 0)
__app->current->addChild("li",tag+": "+int2str(value));
}
/// Add an entry to the log file.
/// @ingroup HTML_logs
void addLogEntry(string msg) {
if (__app->loglevel > 0)
__app->current->addChild("li",msg);
}
/// Close the current group of log messages. This is typically
@ -680,13 +717,27 @@ namespace Cantera {
/// appear at the next-higher level in the outline, unless
/// beginLogGroup is called first to create a new group.
/// @ingroup HTML_logs
void endLogGroup(int loglevel) {
if (loglevel <= 0) return;
__app->current = __app->current->parent();
__app->current = __app->current->parent();
void endLogGroup(string title) {
if (__app->loglevel > 0) {
__app->current = __app->current->parent();
__app->current = __app->current->parent();
}
__app->loglevels.pop_back();
__app->loglevel = __app->loglevels.back();
if (title != "" && title != __app->loggroups.back()) {
writelog("Logfile error."
"\n beginLogGroup: "+ __app->loggroups.back()+
"\n endLogGroup; "+title+"\n");
}
if (__app->loggroups.size() == 1) {
write_logfile(__app->loggroups.back()+"_log");
__app->loggroups.clear();
__app->loglevels.clear();
}
else
__app->loggroups.pop_back();
}
/// Write the HTML log file. Log entries are stored in memory in
/// an XML tree until this function is called, which writes the
/// tree to a file and clears the entries stored in memory. The
@ -739,5 +790,7 @@ namespace Cantera {
__app->current = 0;
}
}
#endif // WITH_HTML_LOGS
}

2
config.h.in
View file

@ -97,6 +97,8 @@ typedef int ftnlen; // Fortran hidden string length type
#undef INCL_PURE_FLUIDS
#define WITH_HTML_LOGS
//--------------------- compile options ----------------------------
#undef USE_PCH

20
config/configure vendored
View file

@ -1589,7 +1589,7 @@ BUILD_CK=
NEED_CKREADER=
NEED_LAPACK=
NEED_RECIPES=
#NEED_RECIPES=
NEED_MATH=
NEED_TPX=
NEED_F2C=
@ -1661,7 +1661,7 @@ if test "$ENABLE_EQUIL" = "y" ; then
KERNEL=$KERNEL' 'equil
KERNEL_OBJ=$KERNEL_OBJ' $(EQUIL_OBJ)'
NEED_LAPACK=1
NEED_RECIPES=1
# NEED_RECIPES=1
fi
if test "$ENABLE_REACTORS" = "y" ; then
@ -1786,9 +1786,9 @@ fi
LOCAL_LIBS=$LOCAL_LIBS' '-lcantera
if test -n "$NEED_RECIPES"
then LOCAL_LIBS=$LOCAL_LIBS' '-lrecipes
fi
#if test -n "$NEED_RECIPES"
#then LOCAL_LIBS=$LOCAL_LIBS' '-lrecipes
#fi
if test -n "$NEED_CVODE"
then LOCAL_LIBS=$LOCAL_LIBS' '-lcvode
@ -3875,8 +3875,6 @@ fi
if test "x${BUILD_F90}" != "x0"; then
echo F90 = $F90
echo BUILD_F90 = $BUILD_F90
if test "$F90" = "default" -o \
"$F90"x = "x"; then
for ac_prog in f95 gfortran g95
@ -4045,11 +4043,11 @@ if test -z "$OBJ_EXT"; then OBJ_EXT=$OBJEXT; fi
if test -z "$EXE_EXT"; then EXE_EXT=$EXEEXT; fi
local_math_libs='-lrecipes -lcvode'
local_math_libs='-lcvode'
math_libs='-lrecipes -lcvode -lctmath'
math_libs='-lcvode -lctmath'
if test "$LAPACK_FTN_TRAILING_UNDERSCORE" = "y"
@ -4108,7 +4106,7 @@ ac_compiler_gnu=$ac_cv_cxx_compiler_gnu
ac_config_files="$ac_config_files ../Cantera/Makefile ../Cantera/src/Makefile ../Cantera/src/zeroD/Makefile ../Cantera/src/oneD/Makefile ../Cantera/src/converters/Makefile ../Cantera/src/transport/Makefile ../Cantera/clib/src/Makefile ../Cantera/fortran/src/Makefile ../Cantera/fortran/f77demos/f77demos.mak ../Cantera/fortran/f77demos/isentropic.dsp ../Cantera/matlab/Makefile ../Cantera/matlab/setup_matlab.py ../Cantera/matlab/setup_winmatlab.py ../Cantera/python/Makefile ../Cantera/python/setup.py ../Cantera/cxx/Makefile ../Cantera/cxx/src/Makefile ../Cantera/cxx/demos/Makefile ../Cantera/user/Makefile ../Cantera/python/src/Makefile ../ext/lapack/Makefile ../ext/blas/Makefile ../ext/cvode/Makefile ../ext/math/Makefile ../ext/tpx/Makefile ../ext/Makefile ../ext/recipes/Makefile ../ext/f2c_libs/Makefile ../ext/f2c_blas/Makefile ../ext/f2c_lapack/Makefile ../ext/f2c_math/Makefile ../ext/f2c_recipes/Makefile ../examples/Makefile ../examples/cxx/Makefile ../Makefile ../tools/Makefile ../tools/src/Makefile ../tools/src/sample.mak ../tools/src/finish_install.py ../tools/src/package4mac ../tools/templates/f77/demo.mak ../tools/templates/f90/demo.mak ../tools/templates/cxx/demo.mak ../tools/testtools/Makefile ../data/inputs/Makefile ../test_problems/Makefile ../test_problems/cxx_ex/Makefile ../test_problems/silane_equil/Makefile ../test_problems/surfkin/Makefile ../test_problems/diamondSurf/Makefile ../test_problems/ck2cti_test/Makefile ../test_problems/ck2cti_test/runtest ../test_problems/python/Makefile ../bin/install_tsc"
ac_config_files="$ac_config_files ../Cantera/Makefile ../Cantera/src/Makefile ../Cantera/src/zeroD/Makefile ../Cantera/src/oneD/Makefile ../Cantera/src/converters/Makefile ../Cantera/src/transport/Makefile ../Cantera/clib/src/Makefile ../Cantera/fortran/src/Makefile ../Cantera/fortran/f77demos/f77demos.mak ../Cantera/fortran/f77demos/isentropic.dsp ../Cantera/matlab/Makefile ../Cantera/matlab/setup_matlab.py ../Cantera/matlab/setup_winmatlab.py ../Cantera/python/Makefile ../Cantera/python/setup.py ../Cantera/cxx/Makefile ../Cantera/cxx/src/Makefile ../Cantera/cxx/demos/Makefile ../Cantera/user/Makefile ../Cantera/python/src/Makefile ../ext/lapack/Makefile ../ext/blas/Makefile ../ext/cvode/Makefile ../ext/math/Makefile ../ext/tpx/Makefile ../ext/Makefile ../ext/f2c_libs/Makefile ../ext/f2c_blas/Makefile ../ext/f2c_lapack/Makefile ../ext/f2c_math/Makefile ../examples/Makefile ../examples/cxx/Makefile ../Makefile ../tools/Makefile ../tools/src/Makefile ../tools/src/sample.mak ../tools/src/finish_install.py ../tools/src/package4mac ../tools/templates/f77/demo.mak ../tools/templates/f90/demo.mak ../tools/templates/cxx/demo.mak ../tools/testtools/Makefile ../data/inputs/Makefile ../test_problems/Makefile ../test_problems/cxx_ex/Makefile ../test_problems/silane_equil/Makefile ../test_problems/surfkin/Makefile ../test_problems/diamondSurf/Makefile ../test_problems/ck2cti_test/Makefile ../test_problems/ck2cti_test/runtest ../test_problems/python/Makefile ../bin/install_tsc"
test "x$prefix" = xNONE && prefix=$ac_default_prefix
@ -4606,12 +4604,10 @@ do
"../ext/math/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../ext/math/Makefile" ;;
"../ext/tpx/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../ext/tpx/Makefile" ;;
"../ext/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../ext/Makefile" ;;
"../ext/recipes/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../ext/recipes/Makefile" ;;
"../ext/f2c_libs/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../ext/f2c_libs/Makefile" ;;
"../ext/f2c_blas/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../ext/f2c_blas/Makefile" ;;
"../ext/f2c_lapack/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../ext/f2c_lapack/Makefile" ;;
"../ext/f2c_math/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../ext/f2c_math/Makefile" ;;
"../ext/f2c_recipes/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../ext/f2c_recipes/Makefile" ;;
"../examples/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../examples/Makefile" ;;
"../examples/cxx/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../examples/cxx/Makefile" ;;
"../Makefile" ) CONFIG_FILES="$CONFIG_FILES ../Makefile" ;;

16
config/configure.in
View file

@ -246,7 +246,7 @@ BUILD_CK=
NEED_CKREADER=
NEED_LAPACK=
NEED_RECIPES=
#NEED_RECIPES=
NEED_MATH=
NEED_TPX=
NEED_F2C=
@ -306,7 +306,7 @@ if test "$ENABLE_EQUIL" = "y" ; then
KERNEL=$KERNEL' 'equil
KERNEL_OBJ=$KERNEL_OBJ' $(EQUIL_OBJ)'
NEED_LAPACK=1
NEED_RECIPES=1
# NEED_RECIPES=1
fi
if test "$ENABLE_REACTORS" = "y" ; then
@ -428,9 +428,9 @@ fi
LOCAL_LIBS=$LOCAL_LIBS' '-lcantera
if test -n "$NEED_RECIPES"
then LOCAL_LIBS=$LOCAL_LIBS' '-lrecipes
fi
#if test -n "$NEED_RECIPES"
#then LOCAL_LIBS=$LOCAL_LIBS' '-lrecipes
#fi
if test -n "$NEED_CVODE"
then LOCAL_LIBS=$LOCAL_LIBS' '-lcvode
@ -768,11 +768,11 @@ if test -z "$EXE_EXT"; then EXE_EXT=$EXEEXT; fi
AC_SUBST(EXE_EXT)
dnl AC_LANG_FORTRAN77
local_math_libs='-lrecipes -lcvode'
local_math_libs='-lcvode'
AC_SUBST(local_math_libs)
math_libs='-lrecipes -lcvode -lctmath'
math_libs='-lcvode -lctmath'
AC_SUBST(math_libs)
if test "$LAPACK_FTN_TRAILING_UNDERSCORE" = "y"
@ -845,12 +845,10 @@ AC_OUTPUT(../Cantera/Makefile \
../ext/math/Makefile \
../ext/tpx/Makefile \
../ext/Makefile \
../ext/recipes/Makefile \
../ext/f2c_libs/Makefile \
../ext/f2c_blas/Makefile \
../ext/f2c_lapack/Makefile \
../ext/f2c_math/Makefile \
../ext/f2c_recipes/Makefile \
../examples/Makefile \
../examples/cxx/Makefile \
../Makefile \

4
configure vendored
View file

@ -139,7 +139,7 @@ F90=${F90:="default"}
# these compilers will be added automatically, and you do not need to
# specify them here. Otherwise, add any required compiler-specific
# flags here.
F90FLAGS=${F90FLAGS:='-O3 -g'}
F90FLAGS=${F90FLAGS:='-O3'}
#----------------------------------------------------------------------
@ -305,7 +305,7 @@ F77=${F77:=g77}
# Fortran 77 compiler flags. Note that the Fortran compiler flags must be set
# to produce object code compatible with the C/C++ compiler you are using.
FFLAGS=${FFLAGS:='-O3 -g'}
FFLAGS=${FFLAGS:='-O3'}
# the additional Fortran flags required for linking, if any. Leave commented
# out if no additional flags are required.

3
examples/cxx/equil_example1.cpp
View file

@ -88,8 +88,7 @@ int equil_example1(int job) {
if (temp > gas.maxTemp()) break;
gas.setState_TPX(temp, pres, "SIH4:0.01, H2:1.0");
try {
// This uses the MultiPhaseEquil solver.
equilibrate(gas,TP,1);
equilibrate(gas,"TP",-1,1.0e-9,1000,100,10);
output(0,i) = temp;
output(1,i) = gas.pressure();
gas.getMoleFractions(&output(2,i));

2
examples/cxx/transport_example2.cpp
View file

@ -65,7 +65,7 @@ int transport_example2(int job) {
doublereal temp = 2000.0;
doublereal pres = 2.0*OneAtm;
gas.setState_TPX(temp, pres, "H2:1.0, O2:0.5, CH4:0.1, N2:0.2");
equilibrate(gas,TP);
equilibrate(gas,"TP");
// create a transport manager that implements

6
test_problems/ck2cti_test/runtest.in
View file

@ -1,6 +1,11 @@
#!/bin/sh
# $Id$
#
echo " "
echo "***************************************************"
echo " Testing CK2CTI "
echo "***************************************************"
echo " "
BINDIR=@buildbin@
CK2CTI=$BINDIR/ck2cti
$CK2CTI -i ./gri30.inp -id gri30 -tr ./gri30_tran.dat
@ -26,4 +31,5 @@ then
else
echo "unsuccessful diff comparison on ck2cti test"
fi
echo

7
test_problems/cxx_ex/runtest
View file

@ -6,6 +6,11 @@ temp_success="1"
/bin/rm -f eq1.csv tr1.csv tr2.csv kin1.csv kin2.csv \
kin1_blessed_tmp.csv kin2_blessed_tmp.csv
echo " "
echo "***************************************************"
echo " Testing the Cantera C++ Examples "
echo "***************************************************"
echo " "
#################################################################
#
#################################################################
@ -140,6 +145,8 @@ else
echo 'cxx_examples csv test FAILED!'
fi
echo
#################################################################
#
#################################################################

29
test_problems/python/runtest
View file

@ -27,7 +27,12 @@ FIRSTARG=$1
PYTHON_CMD=${FIRSTARG:=PYTHON_CMDA}
#echo $PYTHON_CMD
echo " "
echo "***************************************************"
echo " Testing the Cantera Python Interface "
echo "***************************************************"
echo " "
echo "Testing a flame simulation..."
$PYTHON_CMD ../../Cantera/python/examples/flames/flame1.py > flame1.out
retnStat=$?
if [ $retnStat != "0" ]
@ -36,14 +41,6 @@ then
echo "flame1.py returned with bad status, $retnStat, check output"
fi
$PYTHON_CMD ../../Cantera/python/examples/surface_chemistry/diamond.py > diamond.out
retnStat=$?
if [ $retnStat != "0" ]
then
temp_success="0"
echo "diamond.py returned with bad status, $retnStat, check output"
fi
#################################################################
#
#################################################################
@ -70,11 +67,21 @@ else
echo "FAILED" > csvCode.txt
temp_success="0"
fi
echo " "
#################################################################
#
#################################################################
echo "Testing surface chemistry..."
$PYTHON_CMD ../../Cantera/python/examples/surface_chemistry/diamond.py > diamond.out
retnStat=$?
if [ $retnStat != "0" ]
then
temp_success="0"
echo "diamond.py returned with bad status, $retnStat, check output"
fi
$CANTERA_BIN/csvdiff diamond.csv diamond_blessed.csv > diamond_test.out
retnStat=$?
if [ $retnStat = "1" ]
@ -89,10 +96,12 @@ else
echo "FAILED" > csvCode.txt
temp_success="0"
fi
echo
#################################################################
#
#################################################################
echo "testing handling of fractional product stoichiometric coefficients..."
$PYTHON_CMD frac.py > frac_test.out
diff -w frac_test.out frac_blessed.out > diff_test.out
retnStat=$?
@ -104,6 +113,7 @@ else
echo "FAILED" > csvCode.txt
temp_success="0"
fi
echo
if [ $temp_success = "1" ]
then
@ -112,6 +122,7 @@ else
echo 'Python csv test FAILED!'
fi
#################################################################
#
#################################################################

2
test_problems/silane_equil/silane_equil.cpp
View file

@ -17,7 +17,7 @@ int main(int argc, char **argv) {
IdealGasMix g("silane.xml", "silane");
g.setState_TPX(1500.0, 100.0, "SIH4:0.01, H2:0.99");
//g.setState_TPX(1500.0, 1.0132E5, "SIH4:0.01, H2:0.99");
equilibrate(g, TP);
equilibrate(g, "TP");
cout << g;
return 0;
}