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Worked on fixing errors in the code that caused problems with downstream code.

Browse source 
Took out single_species compilation option

took out some deprecated warnings

Fixed an error in copy constructors for thermo.

Still an error with PYTHONPATH and the test suite

 -- more to come.
This commit is contained in:
Harry Moffat 2013-09-02 00:58:28 +00:00
parent 0295f975e0
commit cfa4493b51
11 changed files with 324 additions and 387 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

30
SConstruct
View file

@ -251,6 +251,8 @@ else:
defaults.fsLayout = 'compact' if env['OS'] == 'Windows' else 'standard'
defaults.env_vars = 'LD_LIBRARY_PATH,PYTHONPATH'
#defaults.env_vars = 'PYTHONPATH' if 'PYTHONPATH' in os.environ else ''
defaults.python_prefix = '$prefix' if env['OS'] != 'Windows' else ''
# Transform lists into strings to keep cantera.conf clean
@ -1330,6 +1332,8 @@ if addInstallActions:
### List of libraries needed to link to Cantera ###
linkLibs = ['cantera']
### List of shared libraries needed to link applications to Cantera
linkSharedLibs = ['cantera_shared']
if env['use_sundials'] == 'y':
@ -1338,31 +1342,34 @@ if env['use_sundials'] == 'y':
linkSharedLibs.extend(('sundials_cvodes', 'sundials_ida', 'sundials_nvecserial'))
else:
env['sundials_libs'] = []
if not env['single_library']:
linkLibs.extend(['cvode'])
linkSharedLibs.extend(['cvode_shared'])
linkLibs.extend(['cvode'])
linkSharedLibs.extend(['cvode_shared'])
#print 'linkLibs = ', linkLibs
if not env['single_library']:
linkLibs.append('ctmath')
linkSharedLibs.append('ctmath_shared')
linkLibs.append('ctmath')
linkSharedLibs.append('ctmath_shared')
# Add execstream to the link line
linkLibs.append('execstream')
linkSharedLibs.append('execstream_shared')
linkLibs.append('execstream')
linkSharedLibs.append('execstream_shared')
#print 'linklibs' , linkLibs
#print env.Dump()
#exit (0)
# Add lapack and blas to the link line
# If there is a special blas and lapack add that in
if env['blas_lapack_libs']:
linkLibs.extend(env['blas_lapack_libs'])
linkSharedLibs.extend(env['blas_lapack_libs'])
elif not env['single_library']:
else:
linkLibs.extend(('ctlapack', 'ctblas'))
linkSharedLibs.extend(('ctlapack_shared', 'ctblas_shared'))
if not env['build_with_f2c']:
linkLibs.extend(env['FORTRANSYSLIBS'])
linkSharedLibs.append(env['FORTRANSYSLIBS'])
elif not env['single_library']:
else:
# Add the f2c library when f2c is requested
linkLibs.append('ctf2c')
linkSharedLibs.append('ctf2c_shared')
@ -1603,6 +1610,9 @@ if any(target.startswith('test') for target in COMMAND_LINE_TARGETS):
SConscript('build/test/SConscript')
# Regression tests
print 'we are here -> add test_problems'
print env.Dump()
# exit(0)
SConscript('test_problems/SConscript')
if 'test-help' in COMMAND_LINE_TARGETS:

539
data/inputs/silane.cti
View file

@ -1,358 +1,251 @@
#
# Generated from file silane.inp
# by ck2cti on Mon Sep 20 14:24:48 2004
#
# Transport data from file misc_tran.dat.
units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
ideal_gas(name = "silane",
elements = " Si H He ",
species = """ H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6
H2SISIH2 SI3H8 SI2 SI3 """,
reactions = "all",
transport = "Mix",
initial_state = state(temperature = 300.0,
pressure = OneAtm) )
units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
ideal_gas(name='gas',
elements="Si H He",
species="""H2 H HE SIH4 SI
SIH SIH2 SIH3 H3SISIH SI2H6
H2SISIH2 SI3H8 SI2 SI3""",
reactions='all',
initial_state=state(temperature=300.0, pressure=OneAtm))
#-------------------------------------------------------------------------------
# Species data
# Species data
#-------------------------------------------------------------------------------
species(name = "H2",
atoms = " H:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03,
-1.947815100E-05, 2.015720940E-08, -7.376117610E-12,
-9.179351730E+02, 6.830102380E-01] ),
NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05,
4.994567780E-07, -1.795663940E-10, 2.002553760E-14,
-9.501589220E+02, -3.205023310E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 2.92,
well_depth = 38.00,
polar = 0.79,
rot_relax = 280.00),
note = "TPIS78"
)
species(name='H2',
atoms='H:2',
thermo=(NASA([200.00, 1000.00],
[ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05,
2.01572094E-08, -7.37611761E-12, -9.17935173E+02,
6.83010238E-01]),
NASA([1000.00, 3500.00],
[ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07,
-1.79566394E-10, 2.00255376E-14, -9.50158922E+02,
-3.20502331E+00])),
note='TPIS78')
species(name = "H",
atoms = " H:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13,
-1.995919640E-15, 2.300816320E-18, -9.277323320E-22,
2.547365990E+04, -4.466828530E-01] ),
NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11,
1.615619480E-14, -4.735152350E-18, 4.981973570E-22,
2.547365990E+04, -4.466829140E-01] )
),
transport = gas_transport(
geom = "atom",
diam = 2.05,
well_depth = 145.00),
note = "L 7/88"
)
species(name='H',
atoms='H:1',
thermo=(NASA([200.00, 1000.00],
[ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15,
2.30081632E-18, -9.27732332E-22, 2.54736599E+04,
-4.46682853E-01]),
NASA([1000.00, 3500.00],
[ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14,
-4.73515235E-18, 4.98197357E-22, 2.54736599E+04,
-4.46682914E-01])),
note='L7/88')
species(name = "HE",
atoms = " He:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, 9.153488000E-01] ),
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, 9.153489000E-01] )
),
transport = gas_transport(
geom = "atom",
diam = 2.58,
well_depth = 10.20),
note = "120186"
)
species(name='HE',
atoms='He:1',
thermo=(NASA([300.00, 1000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
9.15348800E-01]),
NASA([1000.00, 5000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
9.15348900E-01])),
note='120186')
species(name = "SIH4",
atoms = " Si:1 H:4 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 1.451640400E+00, 1.398736300E-02,
-4.234563900E-06, -2.360614200E-09, 1.371208900E-12,
3.113410500E+03, 1.232185500E+01] ),
NASA( [ 1000.00, 2000.00], [ 7.935938000E-01, 1.767189900E-02,
-1.139800900E-05, 3.599260400E-09, -4.524157100E-13,
3.198212700E+03, 1.524225700E+01] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.08,
well_depth = 207.60,
rot_relax = 1.00),
note = "90784"
)
species(name='SIH4',
atoms='H:4 Si:1',
thermo=(NASA([300.00, 1000.00],
[ 1.45164040E+00, 1.39873630E-02, -4.23456390E-06,
-2.36061420E-09, 1.37120890E-12, 3.11341050E+03,
1.23218550E+01]),
NASA([1000.00, 2000.00],
[ 7.93593800E-01, 1.76718990E-02, -1.13980090E-05,
3.59926040E-09, -4.52415710E-13, 3.19821270E+03,
1.52422570E+01])),
note='90784')
species(name = "SI",
atoms = " Si:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.179353700E+00, -2.764699200E-03,
4.478403800E-06, -3.283317700E-09, 9.121363100E-13,
5.333903200E+04, 2.727320400E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.650601400E+00, -3.576385200E-04,
2.959229300E-07, -7.280482900E-11, 5.796332900E-15,
5.343705400E+04, 5.220405700E+00] )
),
transport = gas_transport(
geom = "atom",
diam = 2.91,
well_depth = 3036.00),
note = "J 3/67"
)
species(name='SI',
atoms='Si:1',
thermo=(NASA([300.00, 1000.00],
[ 3.17935370E+00, -2.76469920E-03, 4.47840380E-06,
-3.28331770E-09, 9.12136310E-13, 5.33390320E+04,
2.72732040E+00]),
NASA([1000.00, 5000.00],
[ 2.65060140E+00, -3.57638520E-04, 2.95922930E-07,
-7.28048290E-11, 5.79633290E-15, 5.34370540E+04,
5.22040570E+00])),
note='J3/67')
species(name = "SIH",
atoms = " Si:1 H:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.836010000E+00, -2.702657000E-03,
6.849070000E-06, -5.424184000E-09, 1.472131000E-12,
4.507593000E+04, 9.350778000E-01] ),
NASA( [ 1000.00, 2000.00], [ 3.110430000E+00, 1.094946000E-03,
2.898629000E-08, -2.745104000E-10, 7.051799000E-14,
4.516898000E+04, 4.193487000E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.66,
well_depth = 95.80,
rot_relax = 1.00),
note = "121986"
)
species(name='SIH',
atoms='H:1 Si:1',
thermo=(NASA([300.00, 1000.00],
[ 3.83601000E+00, -2.70265700E-03, 6.84907000E-06,
-5.42418400E-09, 1.47213100E-12, 4.50759300E+04,
9.35077800E-01]),
NASA([1000.00, 2000.00],
[ 3.11043000E+00, 1.09494600E-03, 2.89862900E-08,
-2.74510400E-10, 7.05179900E-14, 4.51689800E+04,
4.19348700E+00])),
note='121986')
species(name = "SIH2",
atoms = " Si:1 H:2 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.475092000E+00, 2.139338000E-03,
7.672306000E-07, 5.217668000E-10, -9.898824000E-13,
3.147397000E+04, 4.436585000E+00] ),
NASA( [ 1000.00, 3000.00], [ 4.142390000E+00, 2.150191000E-03,
-2.190730000E-07, -2.073725000E-10, 4.741018000E-14,
3.110484000E+04, 2.930745000E-01] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.80,
well_depth = 133.10,
rot_relax = 1.00),
note = "42489"
)
species(name='SIH2',
atoms='H:2 Si:1',
thermo=(NASA([300.00, 1000.00],
[ 3.47509200E+00, 2.13933800E-03, 7.67230600E-07,
5.21766800E-10, -9.89882400E-13, 3.14739700E+04,
4.43658500E+00]),
NASA([1000.00, 3000.00],
[ 4.14239000E+00, 2.15019100E-03, -2.19073000E-07,
-2.07372500E-10, 4.74101800E-14, 3.11048400E+04,
2.93074500E-01])),
note='42489')
species(name = "SIH3",
atoms = " Si:1 H:3 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 2.946733000E+00, 6.466764000E-03,
5.991653000E-07, -2.218413000E-09, 3.052670000E-13,
2.270173000E+04, 7.347948000E+00] ),
NASA( [ 1000.00, 3000.00], [ 5.015906000E+00, 3.732750000E-03,
-3.609053000E-07, -3.729193000E-10, 8.468490000E-14,
2.190233000E+04, -4.291368000E+00] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.94,
well_depth = 170.30,
rot_relax = 1.00),
note = "42489"
)
species(name='SIH3',
atoms='H:3 Si:1',
thermo=(NASA([300.00, 1000.00],
[ 2.94673300E+00, 6.46676400E-03, 5.99165300E-07,
-2.21841300E-09, 3.05267000E-13, 2.27017300E+04,
7.34794800E+00]),
NASA([1000.00, 3000.00],
[ 5.01590600E+00, 3.73275000E-03, -3.60905300E-07,
-3.72919300E-10, 8.46849000E-14, 2.19023300E+04,
-4.29136800E+00])),
note='42489')
species(name = "H3SISIH",
atoms = " H:4 Si:2 ",
thermo = (
NASA( [ 300.00, 1500.00], [ 3.698707000E+00, 1.870180000E-02,
-1.430704000E-05, 6.005836000E-09, -1.116293000E-12,
3.590825000E+04, 8.825191000E+00] ),
NASA( [ 1500.00, 4000.00], [ 1.127202000E+01, 2.538145000E-03,
-2.998472000E-07, -9.465367000E-11, 1.855053000E-14,
3.297169000E+04, -3.264598000E+01] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.60,
well_depth = 312.60,
rot_relax = 1.00),
note = "111191"
)
species(name='H3SISIH',
atoms='H:4 Si:2',
thermo=(NASA([300.00, 1500.00],
[ 3.69870700E+00, 1.87018000E-02, -1.43070400E-05,
6.00583600E-09, -1.11629300E-12, 3.59082500E+04,
8.82519100E+00]),
NASA([1500.00, 4000.00],
[ 1.12720200E+01, 2.53814500E-03, -2.99847200E-07,
-9.46536700E-11, 1.85505300E-14, 3.29716900E+04,
-3.26459800E+01])),
note='111191')
species(name = "SI2H6",
atoms = " Si:2 H:6 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 6.734798300E-01, 4.093153100E-02,
-4.484125500E-05, 2.995223200E-08, -8.901085400E-12,
7.932787500E+03, 1.862740300E+01] ),
NASA( [ 1000.00, 2000.00], [ 3.407493600E+00, 2.720647900E-02,
-1.771320400E-05, 5.639117700E-09, -7.137868200E-13,
7.532184200E+03, 6.132175400E+00] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.83,
well_depth = 301.30,
rot_relax = 1.00),
note = "90784"
)
species(name='SI2H6',
atoms='H:6 Si:2',
thermo=(NASA([300.00, 1000.00],
[ 6.73479830E-01, 4.09315310E-02, -4.48412550E-05,
2.99522320E-08, -8.90108540E-12, 7.93278750E+03,
1.86274030E+01]),
NASA([1000.00, 2000.00],
[ 3.40749360E+00, 2.72064790E-02, -1.77132040E-05,
5.63911770E-09, -7.13786820E-13, 7.53218420E+03,
6.13217540E+00])),
note='90784')
species(name = "H2SISIH2",
atoms = " Si:2 H:4 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 5.133186000E+00, 1.252855000E-02,
-4.620421000E-07, -6.606075000E-09, 2.864345000E-12,
2.956915000E+04, 7.605133000E-01] ),
NASA( [ 1000.00, 3000.00], [ 8.986817000E+00, 5.405047000E-03,
-5.214022000E-07, -5.313742000E-10, 1.188727000E-13,
2.832748000E+04, -2.004478000E+01] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.60,
well_depth = 312.60,
rot_relax = 1.00),
note = "42489"
)
species(name='H2SISIH2',
atoms='H:4 Si:2',
thermo=(NASA([300.00, 1000.00],
[ 5.13318600E+00, 1.25285500E-02, -4.62042100E-07,
-6.60607500E-09, 2.86434500E-12, 2.95691500E+04,
7.60513300E-01]),
NASA([1000.00, 3000.00],
[ 8.98681700E+00, 5.40504700E-03, -5.21402200E-07,
-5.31374200E-10, 1.18872700E-13, 2.83274800E+04,
-2.00447800E+01])),
note='42489')
species(name = "SI3H8",
atoms = " Si:3 H:8 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 7.719684600E-01, 6.344274000E-02,
-7.672610900E-05, 5.454371500E-08, -1.661172900E-11,
1.207126300E+04, 2.153250700E+01] ),
NASA( [ 1000.00, 2000.00], [ 6.093334100E+00, 3.658011200E-02,
-2.389236100E-05, 7.627193200E-09, -9.676938400E-13,
1.129720500E+04, -2.747565400E+00] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.56,
well_depth = 331.20,
rot_relax = 1.00),
note = "90784"
)
species(name = "SI2",
atoms = " Si:2 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 2.967197600E+00, 6.311955800E-03,
-1.097079000E-05, 8.927868000E-09, -2.787368900E-12,
6.987073800E+04, 9.278950300E+00] ),
NASA( [ 1000.00, 2000.00], [ 4.144677900E+00, 6.523467700E-04,
-5.010852000E-07, 1.806284300E-10, -2.516111100E-14,
6.969470700E+04, 3.862736600E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.28,
well_depth = 3036.00,
rot_relax = 1.00),
note = "90784"
)
species(name = "SI3",
atoms = " Si:3 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 4.597912900E+00, 1.071527400E-02,
-1.610042200E-05, 1.096920700E-08, -2.783287500E-12,
7.476632400E+04, 3.442167100E+00] ),
NASA( [ 1000.00, 5000.00], [ 7.421336000E+00, -1.170994800E-04,
8.982077500E-08, 7.193596400E-12, -2.567083700E-15,
7.414669900E+04, -1.036527400E+01] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.55,
well_depth = 3036.00,
rot_relax = 1.00),
note = "J 3/67"
)
species(name='SI3H8',
atoms='H:8 Si:3',
thermo=(NASA([300.00, 1000.00],
[ 7.71968460E-01, 6.34427400E-02, -7.67261090E-05,
5.45437150E-08, -1.66117290E-11, 1.20712630E+04,
2.15325070E+01]),
NASA([1000.00, 2000.00],
[ 6.09333410E+00, 3.65801120E-02, -2.38923610E-05,
7.62719320E-09, -9.67693840E-13, 1.12972050E+04,
-2.74756540E+00])),
note='90784')
species(name='SI2',
atoms='Si:2',
thermo=(NASA([300.00, 1000.00],
[ 2.96719760E+00, 6.31195580E-03, -1.09707900E-05,
8.92786800E-09, -2.78736890E-12, 6.98707380E+04,
9.27895030E+00]),
NASA([1000.00, 2000.00],
[ 4.14467790E+00, 6.52346770E-04, -5.01085200E-07,
1.80628430E-10, -2.51611110E-14, 6.96947070E+04,
3.86273660E+00])),
note='90784')
species(name='SI3',
atoms='Si:3',
thermo=(NASA([300.00, 1000.00],
[ 4.59791290E+00, 1.07152740E-02, -1.61004220E-05,
1.09692070E-08, -2.78328750E-12, 7.47663240E+04,
3.44216710E+00]),
NASA([1000.00, 5000.00],
[ 7.42133600E+00, -1.17099480E-04, 8.98207750E-08,
7.19359640E-12, -2.56708370E-15, 7.41466990E+04,
-1.03652740E+01])),
note='J3/67')
#-------------------------------------------------------------------------------
# Reaction data
# Reaction data
#-------------------------------------------------------------------------------
# Reaction 1
# Roth
reaction( "SIH4 + H <=> SIH3 + H2", [7.80000E+14, 0, 2260])
# Reaction 1
reaction('SIH4 + H <=> SIH3 + H2', [7.800000e+14, 0.0, 2260.0])
# Reaction 2
# 94TAK/MOM tst calc
three_body_reaction( "SIH4 + M <=> SIH3 + H + M", [3.91000E+15, 0, 89356])
# Reaction 2
reaction('SIH4 <=> SIH3 + H', [3.910000e+15, 0.0, 89356.0])
# Reaction 3
# assume same as SIH4
reaction( "SIH3 + H <=> SIH2 + H2", [7.80000E+14, 0, 2260])
# Reaction 3
reaction('SIH3 + H <=> SIH2 + H2', [7.800000e+14, 0.0, 2260.0])
# Reaction 4
# 90MAR/RAF
three_body_reaction( "SI + SI + M <=> SI2 + M", [2.47000E+16, 0, 1178])
# Reaction 4
reaction('SI + SI <=> SI2', [2.470000e+16, 0.0, 1178.0])
# Reaction 5
# R8
reaction( "SIH4 + SIH2 <=> H3SISIH + H2", [1.30000E+13, 0, 0])
# Reaction 5
reaction('SIH4 + SIH2 <=> H3SISIH + H2', [1.300000e+13, 0.0, 0.0])
# Reaction 6
# R11
reaction( "SIH + H2 <=> SIH2 + H", [4.80000E+14, 0, 23.64])
# Reaction 6
reaction('SIH + H2 <=> SIH2 + H', [4.800000e+14, 0.0, 23.64])
# Reaction 7
# R12
reaction( "SIH + SIH4 <=> H3SISIH + H", [1.60000E+14, 0, 0])
# Reaction 7
reaction('SIH + SIH4 <=> H3SISIH + H', [1.600000e+14, 0.0, 0.0])
# Reaction 8
# R13
reaction( "SI + H2 <=> SIH + H", [1.50000E+15, 0, 31.8])
# Reaction 8
reaction('SI + H2 <=> SIH + H', [1.500000e+15, 0.0, 31.8])
# Reaction 9
# R1
falloff_reaction( "SIH4 (+ M) <=> SIH2 + H2 (+ M)",
kf = [3.11900E+09, 1.669, 54710],
kf0 = [5.21400E+29, -3.545, 57550],
falloff = Troe(A = -0.4984, T3 = 888.3, T1 = 209.4, T2 = 2760),
efficiencies = " SI2H6:4 SIH4:4 ")
# Reaction 9
falloff_reaction('SIH4 (+ M) <=> SIH2 + H2 (+ M)',
kf=[3.119000e+09, 1.669, 54710.0],
kf0=[5.214000e+29, -3.545, 57550.0],
falloff=Troe(A=-0.4984, T3=888.3, T1=209.4, T2=2760.0),
efficiencies='SIH4:4.0 SI2H6:4.0')
# Reaction 10
# HF(SiH2)=64.3, anh_inc.16b, beta(Ar,300) = 0.25 fit from 300 to 1200K
# A6
falloff_reaction( "H3SISIH (+ M) <=> H2SISIH2 (+ M)",
kf = [2.54000E+13, -0.2239, 5381],
kf0 = [1.09900E+33, -5.765, 9152],
falloff = Troe(A = -0.4202, T3 = 214.5, T1 = 103, T2 = 136.3),
efficiencies = " SI2H6:4 SIH4:4 ")
# Reaction 10
falloff_reaction('H3SISIH (+ M) <=> H2SISIH2 (+ M)',
kf=[2.540000e+13, -0.2239, 5381.0],
kf0=[1.099000e+33, -5.765, 9152.0],
falloff=Troe(A=-0.4202, T3=214.5, T1=103.0, T2=136.3),
efficiencies='SIH4:4.0 SI2H6:4.0')
# Reaction 11
# RRKM fits 3/18/93 by MEC
falloff_reaction( "SI3H8 (+ M) <=> SIH4 + H3SISIH (+ M)",
kf = [3.73000E+12, 0.992, 50850],
kf0 = [4.36000E+76, -17.26, 59303],
falloff = Troe(A = 0.4157, T3 = 365.3, T1 = 3102, T2 = 9.724),
efficiencies = " SI2H6:4 SIH4:4 ")
# Reaction 11
falloff_reaction('SI3H8 (+ M) <=> SIH4 + H3SISIH (+ M)',
kf=[3.730000e+12, 0.992, 50850.0],
kf0=[4.360000e+76, -17.26, 59303.0],
falloff=Troe(A=0.4157, T3=365.3, T1=3102.0, T2=9.724),
efficiencies='SIH4:4.0 SI2H6:4.0')
# Reaction 12
falloff_reaction( "SI3H8 (+ M) <=> SIH2 + SI2H6 (+ M)",
kf = [6.97000E+12, 0.9691, 52677],
kf0 = [1.73000E+69, -15.07, 60491],
falloff = Troe(A = -3.47e-05, T3 = 442, T1 = 2412, T2 = 128.3),
efficiencies = " SI2H6:4 SIH4:4 ")
# Reaction 12
falloff_reaction('SI3H8 (+ M) <=> SIH2 + SI2H6 (+ M)',
kf=[6.970000e+12, 0.9691, 52677.0],
kf0=[1.730000e+69, -15.07, 60491.0],
falloff=Troe(A=-3.47e-05, T3=442.0, T1=2412.0, T2=128.3),
efficiencies='SIH4:4.0 SI2H6:4.0')
# Reaction 13
falloff_reaction( "SI2H6 (+ M) <=> H2 + H3SISIH (+ M)",
kf = [9.08600E+09, 1.834, 54197],
kf0 = [1.94500E+44, -7.772, 59023],
falloff = Troe(A = -0.1224, T3 = 793.3, T1 = 2400, T2 = 11.39),
efficiencies = " SI2H6:4 SIH4:4 ")
# Reaction 13
falloff_reaction('SI2H6 (+ M) <=> H2 + H3SISIH (+ M)',
kf=[9.086000e+09, 1.834, 54197.0],
kf0=[1.945000e+44, -7.772, 59023.0],
falloff=Troe(A=-0.1224, T3=793.3, T1=2400.0, T2=11.39),
efficiencies='SIH4:4.0 SI2H6:4.0')
# Reaction 14
# A3
falloff_reaction( "SI2H6 (+ M) <=> SIH4 + SIH2 (+ M)",
kf = [1.81000E+10, 1.747, 50203],
kf0 = [5.09000E+53, -10.37, 56034],
falloff = Troe(A = 4.375e-05, T3 = 438.5, T1 = 2726, T2 = 438.2),
efficiencies = " SI2H6:4 SIH4:4 ")
# Reaction 14
falloff_reaction('SI2H6 (+ M) <=> SIH4 + SIH2 (+ M)',
kf=[1.810000e+10, 1.747, 50203.0],
kf0=[5.090000e+53, -10.37, 56034.0],
falloff=Troe(A=4.375e-05, T3=438.5, T1=2726.0, T2=438.2),
efficiencies='SIH4:4.0 SI2H6:4.0')

58
ext/SConscript
View file

@ -115,42 +115,38 @@ for subdir, extensions, prepFunction in libs:
localenv = prepFunction(env)
if localenv['single_library']:
objects = localenv.SharedObject(mglob(localenv, subdir, *extensions))
libraryTargets.extend(objects)
libName = 'ct' + subdir
if libName == 'ctf2c_blas':
libName = 'ctblas'
if libName == 'ctf2c_lapack':
libName = 'ctlapack'
if libName == 'ctf2c_math':
libName = 'ctmath'
if libName == 'ctcvode/source':
libName = 'cvode'
if libName == 'ctlibexecstream':
libName = 'execstream'
if libName == 'ctf2c_libs':
libName = 'ctf2c'
if localenv['renamed_shared_libraries']:
sharedLibName = libName + '_shared'
else:
libName = 'ct' + subdir
if libName == 'ctf2c_blas':
libName = 'ctblas'
if libName == 'ctf2c_lapack':
libName = 'ctlapack'
if libName == 'ctf2c_math':
libName = 'ctmath'
if libName == 'ctcvode/source':
libName = 'cvode'
if libName == 'ctlibexecstream':
libName = 'execstream'
if libName == 'ctf2c_libs':
libName = 'ctf2c'
sharedLibName = libName
if localenv['renamed_shared_libraries']:
sharedLibName = libName + '_shared'
else:
sharedLibName = libName
if env['VERBOSE']:
print "INFO 2:", subdir, ' with ', extensions
print " libName = ", libName, " sharedLibName = ", sharedLibName
if env['VERBOSE']:
print "INFO 2:", subdir, ' with ', extensions
print " libName = ", libName, " sharedLibName = ", sharedLibName
objects = localenv.SharedObject(mglob(localenv, subdir, *extensions))
objects = localenv.SharedObject(mglob(localenv, subdir, *extensions))
# Build the static library
lib = build(localenv.StaticLibrary(pjoin('..', 'lib', libName), objects))
install('$inst_libdir', lib)
# Build the static library
lib = build(localenv.StaticLibrary(pjoin('..', 'lib', libName), objects))
install('$inst_libdir', lib)
# Build the shared library
liby = build(localenv.SharedLibrary(pjoin('..', 'lib', sharedLibName), objects))
install('$inst_libdir', liby)
# Build the shared library
liby = build(localenv.SharedLibrary(pjoin('..', 'lib', sharedLibName), objects))
install('$inst_libdir', liby)
# Google Test: Used internally for Cantera unit tests. Optionally, the headers
# and compiled library can be installed alongside Cantera using the scons

14
include/cantera/thermo/SpeciesThermoInterpType.h
View file

@ -163,11 +163,13 @@ public:
//! Constructor
SpeciesThermoInterpType(size_t n, doublereal tlow,
doublereal thigh, doublereal pref) :
m_lowT(tlow),
m_highT(thigh),
m_Pref(pref),
m_index(n) {}
doublereal thigh, doublereal pref);
//! Constructor
/*!
* @param b Object to be copied
*/
SpeciesThermoInterpType(const SpeciesThermoInterpType& b);
//! Destructor
virtual ~SpeciesThermoInterpType();
@ -381,13 +383,11 @@ public:
doublereal* h_RT,
doublereal* s_R) const;
//! @deprecated
virtual void reportParameters(size_t& index, int& type,
doublereal& minTemp, doublereal& maxTemp,
doublereal& refPressure,
doublereal* const coeffs) const;
//! @deprecated
virtual void modifyParameters(doublereal* coeffs);
private:

3
platform/posix/SConscript
View file

@ -37,8 +37,7 @@ pc_incdirs = []
pc_cflags = []
localenv['mak_corelibs'] = '-lcantera'
if not env['single_library']:
localenv['mak_corelibs'] += ' -lctmath -lexecstream'
localenv['mak_corelibs'] += ' -lctmath -lexecstream'
localenv['mak_extra_includes'] = ['-I%s' % s for s in localenv['extra_inc_dirs']]
pc_incdirs.extend(localenv['extra_inc_dirs'])

4
src/apps/tok_input_util.cpp
View file

@ -1189,7 +1189,7 @@ static bool interpret_double(const char* token, double* retn_value,
*/
{
int retn;
float retn_float;
double retn_float;
/*
* Allow a few key ascii phrases in place of an actual float
@ -1217,7 +1217,7 @@ static bool interpret_double(const char* token, double* retn_value,
} else if (strmatch(token,"dbl_epsilon")) {
*retn_value = DBL_EPSILON;
} else {
if ((retn = sscanf(token, "%e", &retn_float)) != 1) {
if ((retn = sscanf(token, "%el", &retn_float)) != 1) {
*retn_value = (double) retn;
return false;
} else {

8
src/base/stringUtils.cpp
View file

@ -231,7 +231,7 @@ doublereal fpValue(const std::string& val)
ss >> rval;
return rval;
}
//========================================================================================================================
doublereal fpValueCheck(const std::string& val)
{
std::string str = stripws(val);
@ -273,14 +273,14 @@ doublereal fpValueCheck(const std::string& val)
}
return fpValue(str);
}
//=====================================================================================================================
std::string logfileName(const std::string& infile)
{
std::string logfile = getBaseName(infile);
logfile += ".log";
return logfile;
}
//====================================================================================================================
std::string wrapString(const std::string& s, const int len)
{
int count=0;
@ -299,7 +299,7 @@ std::string wrapString(const std::string& s, const int len)
}
return r;
}
//======================================================================================================================
std::string parseSpeciesName(const std::string& nameStr, std::string& phaseName)
{
std::string s = stripws(nameStr);

1
src/thermo/Elements.cpp
View file

@ -216,7 +216,6 @@ Elements::Elements() :
m_elem_type(0),
numSubscribers(0)
{
warn_deprecated("class Elements");
}
/*

43
src/thermo/SpeciesThermoInterpType.cpp
View file

@ -12,7 +12,7 @@
namespace Cantera
{
//====================================================================================================
SpeciesThermoInterpType::SpeciesThermoInterpType() :
m_lowT(0.0),
m_highT(0.0),
@ -20,11 +20,28 @@ SpeciesThermoInterpType::SpeciesThermoInterpType() :
m_index(0)
{
}
//====================================================================================================
SpeciesThermoInterpType::SpeciesThermoInterpType(size_t n, doublereal tlow,
doublereal thigh, doublereal pref) :
m_lowT(tlow),
m_highT(thigh),
m_Pref(pref),
m_index(n)
{
}
//====================================================================================================
SpeciesThermoInterpType::SpeciesThermoInterpType(const SpeciesThermoInterpType &b) :
m_lowT(b.m_lowT),
m_highT(b.m_highT),
m_Pref(b.m_Pref),
m_index(b.m_index)
{
}
//====================================================================================================
SpeciesThermoInterpType::~SpeciesThermoInterpType()
{
}
//====================================================================================================
void SpeciesThermoInterpType::updateProperties(const doublereal* tempPoly,
doublereal* cp_R, doublereal* h_RT,
doublereal* s_R) const
@ -32,7 +49,7 @@ void SpeciesThermoInterpType::updateProperties(const doublereal* tempPoly,
double T = tempPoly[0];
updatePropertiesTemp(T, cp_R, h_RT, s_R);
}
//====================================================================================================
#ifdef H298MODIFY_CAPABILITY
doublereal SpeciesThermoInterpType::reportHf298(doublereal* const h298) const
@ -40,6 +57,7 @@ doublereal SpeciesThermoInterpType::reportHf298(doublereal* const h298) const
throw CanteraError("SpeciesThermoInterpType::reportHf298",
"Not implemented");
}
//====================================================================================================
void SpeciesThermoInterpType::modifyOneHf298(const int k, const doublereal Hf298New)
{
@ -48,30 +66,37 @@ void SpeciesThermoInterpType::modifyOneHf298(const int k, const doublereal Hf298
}
#endif
//====================================================================================================
STITbyPDSS::STITbyPDSS()
{
m_index = npos;
}
//====================================================================================================
STITbyPDSS::STITbyPDSS(size_t k, VPSSMgr* vpssmgr_ptr, PDSS* PDSS_ptr) :
SpeciesThermoInterpType(),
m_vpssmgr_ptr(vpssmgr_ptr),
m_PDSS_ptr(PDSS_ptr)
{
m_index = k;
}
//====================================================================================================
STITbyPDSS::STITbyPDSS(const STITbyPDSS& b) :
SpeciesThermoInterpType(b),
m_vpssmgr_ptr(b.m_vpssmgr_ptr),
m_PDSS_ptr(b.m_PDSS_ptr)
{
}
//====================================================================================================
SpeciesThermoInterpType*
STITbyPDSS::duplMyselfAsSpeciesThermoInterpType() const
{
return new STITbyPDSS(*this);
}
//====================================================================================================
void STITbyPDSS::initAllPtrs(size_t speciesIndex, VPSSMgr* vpssmgr_ptr, PDSS* PDSS_ptr)
{
@ -79,26 +104,31 @@ void STITbyPDSS::initAllPtrs(size_t speciesIndex, VPSSMgr* vpssmgr_ptr, PDSS* PD
m_vpssmgr_ptr = vpssmgr_ptr;
m_PDSS_ptr = PDSS_ptr;
}
//====================================================================================================
doublereal STITbyPDSS::minTemp() const
{
return m_PDSS_ptr->minTemp();
}
//====================================================================================================
doublereal STITbyPDSS::maxTemp() const
{
return m_PDSS_ptr->maxTemp();
}
//====================================================================================================
doublereal STITbyPDSS::refPressure() const
{
return m_PDSS_ptr->refPressure();
}
//====================================================================================================
int STITbyPDSS::reportType() const
{
return PDSS_TYPE;
}
//====================================================================================================
void STITbyPDSS::updateProperties(const doublereal* tempPoly,
doublereal* cp_R, doublereal* h_RT,
@ -107,6 +137,7 @@ void STITbyPDSS::updateProperties(const doublereal* tempPoly,
doublereal T = tempPoly[0];
updatePropertiesTemp(T, cp_R, h_RT, s_R);
}
//====================================================================================================
void STITbyPDSS::updatePropertiesTemp(const doublereal temp,
doublereal* cp_R,
@ -121,6 +152,7 @@ void STITbyPDSS::updatePropertiesTemp(const doublereal temp,
cp_R[m_index] = m_PDSS_ptr->cp_R_ref();
s_R[m_index] = m_PDSS_ptr->entropy_R_ref();
}
//====================================================================================================
void STITbyPDSS::reportParameters(size_t& index, int& type,
doublereal& minTemp, doublereal& maxTemp,
@ -134,10 +166,11 @@ void STITbyPDSS::reportParameters(size_t& index, int& type,
maxTemp = m_vpssmgr_ptr->maxTemp(m_index);
refPressure = m_PDSS_ptr->refPressure();
}
//====================================================================================================
void STITbyPDSS::modifyParameters(doublereal* coeffs)
{
warn_deprecated("STITbyPDSS::modifyParameters");
}
//====================================================================================================
}

8
test/SConscript
View file

@ -9,9 +9,15 @@ localenv.Prepend(CPPPATH=['#ext/gtest/include', '#include'],
localenv.Append(LIBS=['gtest'] + localenv['cantera_libs'],
CCFLAGS=env['warning_flags'])
localenv['ENV']['PYTHONPATH'] = Dir('#interfaces/python').abspath
#localenv['ENV']['PYTHONPATH'] = Dir('#interfaces/python').abspath
localenv['ENV']['PYTHONPATH'] = Dir('#interfaces/python').abspath + ':/usr/netpub/numpy/numpy-1.6.2/lib/python2.7/site-packages'
localenv['ENV']['CANTERA_DATA'] = Dir('#build/data').abspath
#print localenv.Dump()
print localenv['ENV']['PYTHONPATH']
#exit(0)
PASSED_FILES = {}
# Needed for Intel runtime libraries when compiling with ICC

3
test_problems/SConscript
View file

@ -5,7 +5,8 @@ localenv = env.Clone()
localenv.Prepend(CPPPATH=['#include', '#src', 'shared'])
localenv.Append(CCFLAGS=env['warning_flags'])
os.environ['PYTHONPATH'] = pjoin(os.getcwd(), '..', 'interfaces', 'python')
os.environ['PYTHONPATH'] = pjoin(os.getcwd(), '..', 'interfaces', 'python') + ':/usr/netpub/numpy/numpy-1.6.2/lib/python2.7/site-packages'
os.environ['CANTERA_DATA'] = pjoin(os.getcwd(), '..', 'build', 'data')
PASSED_FILES = {}