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This commit is contained in:
Dave Goodwin
2006-11-08 01:15:13 +00:00
parent eee9f3023d
commit 5c13ab25c6
7 changed files with 1725 additions and 908 deletions
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5
Cantera/python/Cantera/num.py
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@@ -2,7 +2,10 @@ import _cantera
nummodule = None nummodule = None
try: try:
if _cantera.nummod == 'numarray': if _cantera.nummod == 'numpy':
import numpy
nummodule = numpy
elif _cantera.nummod == 'numarray':
import numarray import numarray
nummodule = numarray nummodule = numarray
else: else:

8
Cantera/python/src/pycantera.cpp
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@@ -18,7 +18,11 @@
#ifdef HAS_NUMERIC #ifdef HAS_NUMERIC
#include "Numeric/arrayobject.h" #include "Numeric/arrayobject.h"
#else #else
//#ifdef HAS_NUMARRAY
#include "numarray/arrayobject.h" #include "numarray/arrayobject.h"
//#else
//#include "numpy/arrayobject.h"
//#endif
#endif #endif
#include "ct.h" #include "ct.h"
@@ -87,7 +91,11 @@ extern "C" {
#ifdef HAS_NUMERIC #ifdef HAS_NUMERIC
PyDict_SetItemString(d, "nummod",PyString_FromString("Numeric")); PyDict_SetItemString(d, "nummod",PyString_FromString("Numeric"));
#else #else
//#ifdef HAS_NUMARRAY
PyDict_SetItemString(d, "nummod",PyString_FromString("numarray")); PyDict_SetItemString(d, "nummod",PyString_FromString("numarray"));
//#else
//PyDict_SetItemString(d, "nummod",PyString_FromString("numpy"));
//#endif
#endif #endif
} }

2
Cantera/src/zeroD/ReactorNet.h
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@@ -124,8 +124,6 @@ namespace CanteraZeroD {
return sensitivity(k, p); return sensitivity(k, p);
} }
void setVerbose(bool flag) { m_verbose = flag; }
bool verbose() const { return m_verbose; }
//----------------------------------------------------- //-----------------------------------------------------
// overloaded methods of class FuncEval // overloaded methods of class FuncEval

2471
ChangeLog
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File diff suppressed because it is too large Load Diff

135
data/inputs/methane_pox_on_pt.cti
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@@ -34,8 +34,7 @@ units(length = "cm", time = "s", quantity = "mol", act_energy = "J/mol")
# #
ideal_gas(name = "gas", ideal_gas(name = "gas",
elements = "O H C N Ar", elements = "O H C N Ar",
species = """H2 O2 H2O CH4 CO CO2 AR N2""", species = """H2 O2 H2O CH4 CO CO2 AR""",
transport = 'Mix',
options = ['skip_undeclared_elements', options = ['skip_undeclared_elements',
'skip_undeclared_species'], 'skip_undeclared_species'],
initial_state = state(temperature = 300.0, pressure = OneAtm, initial_state = state(temperature = 300.0, pressure = OneAtm,
@@ -150,6 +149,138 @@ species(name = "AR",
) )
species(name = "PT(S)",
atoms = " Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00] ),
NASA( [ 1000.00, 3000.00], [ 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00] )
)
)
species(name = "H(S)",
atoms = " H:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -1.302987700E+00, 5.417319900E-03,
3.127797200E-07, -3.232853300E-09, 1.136282000E-12,
-4.227707500E+03, 5.874323800E+00] ),
NASA( [ 1000.00, 3000.00], [ 1.069699600E+00, 1.543223000E-03,
-1.550092200E-07, -1.657316500E-10, 3.835934700E-14,
-5.054612800E+03, -7.155523800E+00] )
)
)
species(name = "H2O(S)",
atoms = " O:1 H:2 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -2.765155300E+00, 1.331511500E-02,
1.012769500E-06, -7.182008300E-09, 2.281377600E-12,
-3.639805500E+04, 1.209814500E+01] ),
NASA( [ 1000.00, 3000.00], [ 2.580305100E+00, 4.957082700E-03,
-4.689405600E-07, -5.263313700E-10, 1.199832200E-13,
-3.830223400E+04, -1.740632200E+01] )
)
)
species(name = "OH(S)",
atoms = " O:1 H:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -2.034088100E+00, 9.366268300E-03,
6.627521400E-07, -5.207488700E-09, 1.708873500E-12,
-2.531994900E+04, 8.986318600E+00] ),
NASA( [ 1000.00, 3000.00], [ 1.824997300E+00, 3.250156500E-03,
-3.119754100E-07, -3.460320600E-10, 7.917147200E-14,
-2.668549200E+04, -1.228089100E+01] )
)
)
species(name = "CO(S)",
atoms = " C:1 O:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 4.890746600E+00, 6.813423500E-05,
1.976881400E-07, 1.238866900E-09, -9.033924900E-13,
-3.229783600E+04, -1.745316100E+01] ),
NASA( [ 1000.00, 3000.00], [ 4.708377800E+00, 9.603729700E-04,
-1.180527900E-07, -7.688382600E-11, 1.823200000E-14,
-3.231172300E+04, -1.671959300E+01] )
)
)
species(name = "CO2(S)",
atoms = " C:1 O:2 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 4.690000000E-01, 6.266200000E-03,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-5.045870000E+04, -4.555000000E+00] ),
NASA( [ 1000.00, 3000.00], [ 4.690000000E-01, 6.266000000E-03,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-5.045870000E+04, -4.555000000E+00] )
)
)
species(name = "CH3(S)",
atoms = " C:1 H:3 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 1.291921700E+00, 7.267560300E-03,
9.817947600E-07, -2.047129400E-09, 9.083271700E-14,
-2.574561000E+03, -1.198303700E+00] ),
NASA( [ 1000.00, 3000.00], [ 3.001616500E+00, 5.408450500E-03,
-4.053805800E-07, -5.342246600E-10, 1.145188700E-13,
-3.275272200E+03, -1.096598400E+01] )
)
)
species(name = "CH2(S)",
atoms = " C:1 H:2 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -1.487640400E-01, 5.139628900E-03,
1.121107500E-06, -8.275545200E-10, -4.457234500E-13,
1.087870000E+04, 5.745188200E+00] ),
NASA( [ 1000.00, 3000.00], [ 7.407612200E-01, 4.803253300E-03,
-3.282563300E-07, -4.777978600E-10, 1.007345200E-13,
1.044375200E+04, 4.084208600E-01] )
)
)
species(name = "CH(S)",
atoms = " C:1 H:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 8.415748500E-01, 1.309538000E-03,
2.846457500E-07, 6.386290400E-10, -4.276665800E-13,
2.233280100E+04, 1.145230500E+00] ),
NASA( [ 1000.00, 3000.00], [ -4.824247200E-03, 3.044623900E-03,
-1.606609900E-07, -2.904170000E-10, 5.799992400E-14,
2.259521900E+04, 5.667781800E+00] )
)
)
species(name = "C(S)",
atoms = " C:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 5.892401900E-01, 2.501284200E-03,
-3.422949800E-07, -1.899434600E-09, 1.019040600E-12,
1.023692300E+04, 2.193701700E+00] ),
NASA( [ 1000.00, 3000.00], [ 1.579282400E+00, 3.652870100E-04,
-5.065767200E-08, -3.488485500E-11, 8.808969900E-15,
9.953575200E+03, -3.024049500E+00] )
)
)
species(name = "O(S)",
atoms = " O:1 Pt:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ -9.498690400E-01, 7.404230500E-03,
-1.045142400E-06, -6.112042000E-09, 3.378799200E-12,
-1.320991200E+04, 3.613790500E+00] ),
NASA( [ 1000.00, 3000.00], [ 1.945418000E+00, 9.176164700E-04,
-1.122671900E-07, -9.909962400E-11, 2.430769900E-14,
-1.400518700E+04, -1.153166300E+01] )
)
)
#------------------------------------------------------------------------------- #-------------------------------------------------------------------------------
# Reaction data # Reaction data
#------------------------------------------------------------------------------- #-------------------------------------------------------------------------------

5
ext/f2c_libs/arith.h
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@@ -1,3 +1,4 @@
#define IEEE_8087 #define IEEE_MC68k
#define Arith_Kind_ASL 1 #define Arith_Kind_ASL 2
#define Double_Align
#define NANCHECK #define NANCHECK

7
preconfig
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@@ -83,7 +83,7 @@ NUMARRAY_HOME=${NUMARRAY_HOME:=""}
# than the default 'site-packages' directory within the Python library # than the default 'site-packages' directory within the Python library
# directory, then set this to the desired directory. This is useful when # directory, then set this to the desired directory. This is useful when
# you do not have write access to the Python library directory. # you do not have write access to the Python library directory.
CANTERA_PYTHON_HOME=${CANTERA_PYTHON_HOME:="$HOME/python_modules"} #CANTERA_PYTHON_HOME=${CANTERA_PYTHON_HOME:="$HOME/python_modules"}
# Set this to 'y' when site packages must be put in system directories # Set this to 'y' when site packages must be put in system directories
# but Cantera tutorials must be put in user space. An alternative to # but Cantera tutorials must be put in user space. An alternative to
@@ -254,15 +254,14 @@ USE_SUNDIALS=${USE_SUNDIALS:='default'}
# This is where you installed sundials if you used the --prefix option # This is where you installed sundials if you used the --prefix option
# when you configured sundials. If you didn't use the prefix option, # when you configured sundials. If you didn't use the prefix option,
# then comment this line out. # then comment this line out.
SUNDIALS_HOME=${SUNDIALS_HOME:=$HOME/sundials23} SUNDIALS_HOME=${SUNDIALS_HOME:=$HOME/sundials}
# It is recommended that you install the newest release of sundials # It is recommended that you install the newest release of sundials
# (currently 2.3.0) before building Cantera. But if you want to use an # (currently 2.3.0) before building Cantera. But if you want to use an
# older version, set SUNDIALS_VERSION to the version you have. # older version, set SUNDIALS_VERSION to the version you have.
# Acceptable values are '2.2' and '2.3' only; anything else will cause # Acceptable values are '2.2' and '2.3' only; anything else will cause
# Cantera to not use sundials. # Cantera to not use sundials.
SUNDIALS_VERSION=${SUNDIALS_VERSION:='2.3'} SUNDIALS_VERSION=${SUNDIALS_VERSION:='2.2'}
#----------------------------------------------------------------- #-----------------------------------------------------------------
# BLAS and LAPACK # BLAS and LAPACK