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doxygen update:

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Added EdgePhase
Worked on test suite:
   HMW_Test_1 passes now whether Debug_Mode is turned on or not.
This commit is contained in:
Harry Moffat 2007-02-24 00:51:56 +00:00
parent 6b2b1ad51a
commit 1cd197ea7a
16 changed files with 165 additions and 26 deletions
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60
Cantera/src/EdgePhase.h
View file

@ -1,7 +1,7 @@
/**
*
* @file EdgePhase.h
*
* Declarations for the EdgePhase thermodynamic object.
*/
/* $Author$
@ -12,7 +12,6 @@
*
*/
#ifndef CT_EDGEPHASE_H
#define CT_EDGEPHASE_H
@ -22,15 +21,58 @@
namespace Cantera {
class EdgePhase : public SurfPhase {
//! A thermodynamic %Phase representing a one dimensional edge between two surfaces
/*!
* This thermodynamic function is largely a wrapper around the SurfPhase
* thermodynamic object.
*
* All of the equations and formulations carry through from SurfPhase to this
* EdgePhase object.
* It should be noted however, that dimensional object with length dimensions,
* have their dimensions reduced by one.
*
* @ingroup thermoprops
*/
class EdgePhase : public SurfPhase {
public:
//! Constructor
/*!
* @param n0 Surface site density (kmol m-1).
*/
EdgePhase(doublereal n0 = 0.0);
public:
//! Destructor
virtual ~EdgePhase() {}
EdgePhase(doublereal n0 = 0.0);
virtual ~EdgePhase() {}
virtual int eosType() const { return cEdge; }
virtual void setParametersFromXML(const XML_Node& eosdata);
};
//! returns the equation of state type
virtual int eosType() const { return cEdge; }
//! Set the Equation-of-State parameters by reading an XML Node Input
/*!
*
* The Equation-of-State data consists of one item, the site density.
*
* @param thermoData Reference to an XML_Node named thermo
* containing the equation-of-state data. The
* XML_Node is within the phase XML_Node describing
* the %EdgePhase object.
*
* An example of the contents of the thermoData XML_Node is provided
* below. The units attribute is used to supply the units of the
* site density in any convenient form. Internally it is changed
* into MKS form.
*
* @code
* <thermo model="Edge">
* <site_density units="mol/cm"> 3e-15 </site_density>
* </thermo>
* @endcode
*/
virtual void setParametersFromXML(const XML_Node& thermoData);
};
}
#endif

1
Cantera/src/ThermoPhase.h
View file

@ -89,6 +89,7 @@ namespace Cantera {
* - IdealGasPhase in IdealGasPhase.h
* - StoichSubstance in StoichSubstance.h
* - SurfPhase in SurfPhase.h
* - EdgePhase in EdgePhase.h
* - LatticePhase in LatticePhase.h
* - LatticeSolidPhase in LatticeSolidPhase.h
* - ConstDensityThermo in ConstDensityThermo.h

7
Cantera/src/thermo/HMWSoln.cpp
View file

@ -5252,6 +5252,13 @@ namespace Cantera {
}
}
int HMWSoln::debugPrinting() {
#ifdef DEBUG_MODE
return m_debugCalc;
#else
return 0;
#endif
}
/*****************************************************************************/
}

11
Cantera/src/thermo/HMWSoln.h
View file

@ -1447,11 +1447,16 @@ namespace Cantera {
public:
/*
* Turn on copious debug printing
/*!
* Turn on copious debug printing when this
* is true and DEBUG_MODE is turned on.
*/
mutable int m_debugCalc;
//! Return int specifying the amount of debug printing
/*!
* This will return 0 if DEBUG_MODE is not turned on
*/
int debugPrinting();
};
}

2
test_problems/ChemEquil_gri_matrix/.cvsignore
View file

@ -5,3 +5,5 @@ gri_matrix
output.txt
outputa.txt
tmp
.depends
*.d

2
test_problems/ChemEquil_gri_pairs/.cvsignore
View file

@ -4,3 +4,5 @@ diff_test.out
gri_pairs
outputa.txt
csvCode.txt
.depends
*.d

2
test_problems/ChemEquil_ionizedGas/.cvsignore
View file

@ -5,3 +5,5 @@ output.txt
csvCode.txt
ct2ctml.log
diff_test.out
.depends
*.d

2
test_problems/ChemEquil_red1/.cvsignore
View file

@ -3,3 +3,5 @@ Makefile
output.txt
csvCode.txt
diff_test.out
.depends
*.d

10
test_problems/Makefile.in
View file

@ -42,17 +42,17 @@ test:
@ cd ChemEquil_ionizedGas; @MAKE@ -s test
@ cd ChemEquil_red1; @MAKE@ -s test
ifeq ($(test_ck),1)
@ cd ck2cti_test; @MAKE@ test
@ cd ck2cti_test; @MAKE@ -s test
endif
ifeq ($(test_python),1)
cd min_python; @MAKE@ test
cd min_python; @MAKE@ -s test
endif
ifeq ($(test_python),2)
cd min_python; @MAKE@ test
cd python; @MAKE@ test
cd min_python; @MAKE@ -s test
cd python; @MAKE@ -s test
endif
ifeq ($(test_cathermo),1)
cd cathermo; @MAKE@ test
cd cathermo; @MAKE@ -s test
endif
clean:

2
test_problems/cathermo/HMW_test_1/.cvsignore
View file

@ -8,3 +8,5 @@ HMW_test_1.d
diff_test.out
table.csv
csvCode.txt
CheckDebug.txt
output_bc.txt

20
test_problems/cathermo/HMW_test_1/HMW_test_1.cpp
View file

@ -56,14 +56,20 @@ int main(int argc, char **argv)
try {
#ifdef DEBUG_MODE
CHECK_DEBUG_MODE = 1;
#endif
if (CHECK_DEBUG_MODE != 1) {
printf("Check can only be done if DEBUG_MODE is defined\n");
exit(-1);
}
HMWSoln *HMW = new HMWSoln(1);
#ifdef DEBUG_MODE
CHECK_DEBUG_MODE = 1;
#endif
if (CHECK_DEBUG_MODE == 1) {
HMW->m_debugCalc = 1;
if (HMW->debugPrinting()) {
FILE *ff = fopen("CheckDebug.txt", "w");
fprintf(ff,"%1d\n", 1);
fclose(ff);
}
HMW->m_debugCalc = 0;
}
int nsp = HMW->nSpecies();

58
test_problems/cathermo/HMW_test_1/output_noD_blessed.txt Normal file
View file

@ -0,0 +1,58 @@
Index Name MoleF Molality Charge
0 H2O(L) 8.1992706e-01 5.5508435e+01 0.0
1 Cl- 9.0036447e-02 6.0953986e+00 -1.0
2 H+ 3.1947185e-11 2.1628000e-09 1.0
3 Na+ 9.0036468e-02 6.0954000e+00 1.0
4 OH- 2.0645728e-08 1.3977000e-06 -1.0
Species Species beta0MX beta1MX beta2MX CphiMX alphaMX thetaij
Cl- H+ 0.17750 0.29450 0.00000 0.00080 2.00000 0.00000
Cl- Na+ 0.07650 0.26640 0.00000 0.00127 2.00000 0.00000
Cl- OH- 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05000
H+ Na+ 0.00000 0.00000 0.00000 0.00000 0.00000 0.03600
H+ OH- 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Na+ OH- 0.08640 0.25300 0.00000 0.00440 2.00000 0.00000
Species Species Species psi
Cl- H+ Na+ -0.00400
Cl- Na+ H+ -0.00400
Cl- Na+ OH- -0.00600
Cl- OH- Na+ -0.00600
H+ Cl- Na+ -0.00400
H+ Na+ Cl- -0.00400
Na+ Cl- H+ -0.00400
Na+ Cl- OH- -0.00600
Na+ H+ Cl- -0.00400
Na+ OH- Cl- -0.00600
OH- Cl- Na+ -0.00600
OH- Na+ Cl- -0.00600
a1 = 3.04284e-10
a2 = 3.04284e-10
Name Activity ActCoeffMolal MoleFract Molality
H2O(L) 0.754581 0.92042 0.819823 55.5084
Cl- 6.09579 0.999359 0.0900885 6.0997
H+ 1.00009e-08 4.62404 3.19431e-11 2.1628e-09
Na+ 6.09579 0.999359 0.0900885 6.0997
OH- 7.5986e-07 0.54365 2.06431e-08 1.3977e-06
Species Standard chemical potentials (kJ/gmol)
------------------------------------------------------------
H2O(L) -306.685777
Cl- -131.064852
H+ 0.0017225
Na+ -311.160543
OH- -226.880122
------------------------------------------------------------
Some DeltaSS values: Delta(mu_0)
NaCl(S): Na+ + Cl- -> NaCl(S): 9.594995 kJ/gmol
: 3.870573 (dimensionless)
: 1.680969 (dimensionless/ln10)
G0(NaCl(S)) = -432.6304 (fixed)
G0(Na+) = -311.1605
G0(Cl-) = -131.0649
OH-: H2O(L) - H+ -> OH-: 79.80738 kJ/gmol
: 32.1939 (dimensionless)
: 13.98163 (dimensionless/ln10)
G0(OH-) = -226.8801
G0(H+) = 0.0017225
G0(H2O(L)) = -306.6858
------------------------------------------------------------

10
test_problems/cathermo/HMW_test_1/runtest
View file

@ -12,6 +12,7 @@ if test ! -x $prog ; then
fi
##########################################################################
/bin/rm -f test.out test.diff output.txt
/bin/rm -f CheckDebug.txt output_bc.txt
#################################################################
#
@ -29,7 +30,14 @@ then
fi
$CANTERA_BIN/exp3to2.sh output.txt > outputa.txt
diff -w outputa.txt output_blessed.txt > diff_test.out
if [ -f CheckDebug.txt ]
then
cp output_blessed.txt output_bc.txt
else
cp output_noD_blessed.txt output_bc.txt
fi
diff -w outputa.txt output_bc.txt > diff_test.out
retnStat=$?
if [ $retnStat = "0" ]
then

1
test_problems/min_python/negATest/.cvsignore
View file

@ -21,3 +21,4 @@ testdest2.xml
negATest
diff_xml.out
noxNeg.xml
.ctt*

1
test_problems/python/.cvsignore
View file

@ -12,3 +12,4 @@ frac_test.out
*.txt
*.log
flame1_blessed_tmp.csv
.ctt*

2
tools/doc/Cantera.cfg.in
View file

@ -102,7 +102,7 @@ FILE_PATTERNS = Kinetics.h Kinetics.cpp \
importCTML.cpp importCTML.h \
ThermoFactory.h ThermoFactory.cpp \
IdealGasPhase.h IdealGasPhase.cpp \
SurfPhase.h SurfPhase.cpp \
SurfPhase.h EdgePhase.h SurfPhase.cpp \
SpeciesThermoFactory.h SpeciesThermoFactory.cpp \
speciesThermoTypes.h SpeciesThermoMgr.h SpeciesThermo.h SpeciesThermoInterpTypes.h \
NasaThermo.h NasaPoly1.h NasaPoly2.h \