diff --git a/SConstruct b/SConstruct index 4fcb501c5..d4670ec91 100644 --- a/SConstruct +++ b/SConstruct @@ -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: diff --git a/data/inputs/silane.cti b/data/inputs/silane.cti index 693957aad..46c1da372 100644 --- a/data/inputs/silane.cti +++ b/data/inputs/silane.cti @@ -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') diff --git a/ext/SConscript b/ext/SConscript index 45916f9d7..b131f9c20 100644 --- a/ext/SConscript +++ b/ext/SConscript @@ -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 diff --git a/include/cantera/thermo/SpeciesThermoInterpType.h b/include/cantera/thermo/SpeciesThermoInterpType.h index ab0d3b53c..2ab0af074 100644 --- a/include/cantera/thermo/SpeciesThermoInterpType.h +++ b/include/cantera/thermo/SpeciesThermoInterpType.h @@ -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: diff --git a/platform/posix/SConscript b/platform/posix/SConscript index 797e6a069..bffe283c3 100644 --- a/platform/posix/SConscript +++ b/platform/posix/SConscript @@ -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']) diff --git a/src/apps/tok_input_util.cpp b/src/apps/tok_input_util.cpp index 7d414558d..e4a39fe05 100644 --- a/src/apps/tok_input_util.cpp +++ b/src/apps/tok_input_util.cpp @@ -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 { diff --git a/src/base/stringUtils.cpp b/src/base/stringUtils.cpp index d339fc10c..21622f4f8 100644 --- a/src/base/stringUtils.cpp +++ b/src/base/stringUtils.cpp @@ -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); diff --git a/src/thermo/Elements.cpp b/src/thermo/Elements.cpp index b84e8d6d6..0d7210fd8 100644 --- a/src/thermo/Elements.cpp +++ b/src/thermo/Elements.cpp @@ -216,7 +216,6 @@ Elements::Elements() : m_elem_type(0), numSubscribers(0) { - warn_deprecated("class Elements"); } /* diff --git a/src/thermo/SpeciesThermoInterpType.cpp b/src/thermo/SpeciesThermoInterpType.cpp index bd92f06a2..b2ad6f4af 100644 --- a/src/thermo/SpeciesThermoInterpType.cpp +++ b/src/thermo/SpeciesThermoInterpType.cpp @@ -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"); } +//==================================================================================================== } diff --git a/test/SConscript b/test/SConscript index bf7be0cd2..0ac30c3d6 100644 --- a/test/SConscript +++ b/test/SConscript @@ -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 diff --git a/test_problems/SConscript b/test_problems/SConscript index 0e27b86d3..bddb97e9b 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -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 = {}