#
# Input file to test use of non-integral stoichiometric
# coefficients. Used with script frac.py.
# 

units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")


ideal_gas(name = "gas",
      elements = " O H ",
      species = """ H2  H  O  O2  OH  H2O """,
      reactions = "all",
      initial_state = state(temperature = 300.0,
                        pressure = OneAtm)    )



#-------------------------------------------------------------------------------
#  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] )
             )
)

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] )
             )
       )

species(name = "O",
    atoms = " O:1 ",
    thermo = (
       NASA( [  200.00,  1000.00], [  3.168267100E+00,  -3.279318840E-03, 
                6.643063960E-06,  -6.128066240E-09,   2.112659710E-12,
                2.912225920E+04,   2.051933460E+00] ),
       NASA( [ 1000.00,  3500.00], [  2.569420780E+00,  -8.597411370E-05, 
                4.194845890E-08,  -1.001777990E-11,   1.228336910E-15,
                2.921757910E+04,   4.784338640E+00] )
             )
       )

species(name = "O2",
    atoms = " O:2 ",
    thermo = (
       NASA( [  200.00,  1000.00], [  3.782456360E+00,  -2.996734160E-03, 
                9.847302010E-06,  -9.681295090E-09,   3.243728370E-12,
               -1.063943560E+03,   3.657675730E+00] ),
       NASA( [ 1000.00,  3500.00], [  3.282537840E+00,   1.483087540E-03, 
               -7.579666690E-07,   2.094705550E-10,  -2.167177940E-14,
               -1.088457720E+03,   5.453231290E+00] )
             )
       )

species(name = "OH",
    atoms = " O:1  H:1 ",
    thermo = (
       NASA( [  200.00,  1000.00], [  3.992015430E+00,  -2.401317520E-03, 
                4.617938410E-06,  -3.881133330E-09,   1.364114700E-12,
                3.615080560E+03,  -1.039254580E-01] ),
       NASA( [ 1000.00,  3500.00], [  3.092887670E+00,   5.484297160E-04, 
                1.265052280E-07,  -8.794615560E-11,   1.174123760E-14,
                3.858657000E+03,   4.476696100E+00] )
             )
       )

species(name = "H2O",
    atoms = " H:2  O:1 ",
    thermo = (
       NASA( [  200.00,  1000.00], [  4.198640560E+00,  -2.036434100E-03, 
                6.520402110E-06,  -5.487970620E-09,   1.771978170E-12,
               -3.029372670E+04,  -8.490322080E-01] ),
       NASA( [ 1000.00,  3500.00], [  3.033992490E+00,   2.176918040E-03, 
               -1.640725180E-07,  -9.704198700E-11,   1.682009920E-14,
               -3.000429710E+04,   4.966770100E+00] )
             )
       )


# An irreversible  reaction with fractional product coefficients. 
reaction( "H2O => 1.4 H + 0.6 OH + 0.2 O2",   [1.0e13, 0.0, 0.0])

# A reversible reaction with fractional product coefficients. This is
# not allowed, and uncommenting this reaction will result in an error.
#reaction( "H2O <=> 1.3 H + 0.7 OH + 0.15 O2", [1.0e13, 0.0, 0.0])

# A reaction with fractional reactant stoichiometric
# coefficients.
reaction( "0.7 H2 + 0.6 OH + 0.2 O2 => H2O",   [1.0e13, 0.0, 0.0],
          order = "H2:0.8 OH:2 O2:1")