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Outputting specific values using GetSelectedOutputArray
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Topic: Outputting specific values using GetSelectedOutputArray (Read 770 times)
niall.holmes
Contributor
Posts: 2
Outputting specific values using GetSelectedOutputArray
«
on:
May 14, 2019, 12:41:03 PM »
Hi,
I'm trying to output a specific value (OH-) from the Distribution of species section of my output file using iphreeqc.GetSelectedOutputArray. Below is my output file.
Can you let me know the line of code I need to output the OH- value. Many thanks
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
------------------------------------
Reading input data for simulation 1.
------------------------------------
DATABASE C:\Program Files (x86)\USGS\Phreeqc Interactive 3.5.0-14000\database\CEMDATA18.1-16-01-2019-phaseVol.dat
SOLUTION 1
temp 20
pH 7
pe 4
redox pe
units mg/l
density 1
Ca 48
Cl 8
Fe 0.05
K 1.2
Mg 3.6
N(5) 0.3
Na 2.1
S(6) 3.2
water 1 # kg
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 1.198e-03 1.198e-03
Cl 2.257e-04 2.257e-04
Fe 5.692e-07 5.692e-07
K 3.069e-05 3.069e-05
Mg 1.481e-04 1.481e-04
N(5) 4.839e-06 4.839e-06
Na 9.135e-05 9.135e-05
S(6) 3.331e-05 3.331e-05
----------------------------Description of solution----------------------------
pH = 7.000
pe = 4.000
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.914e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -4.569e-05
Temperature (°C) = 20.00
Electrical balance (eq) = 2.523e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 81.68
Iterations = 4
Total H = 1.110168e+02
Total O = 5.550851e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.055e-07 1.000e-07 -6.977 -7.000 -0.023 0.00
OH- 7.148e-08 6.782e-08 -7.146 -7.169 -0.023 (0)
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.05
Ca 1.198e-03
Ca+2 1.194e-03 9.478e-04 -2.923 -3.023 -0.100 (0)
CaSO4 4.173e-06 4.173e-06 -5.380 -5.380 0.000 (0)
Ca(OH)+ 9.785e-10 9.231e-10 -9.009 -9.035 -0.025 (0)
Cl(-1) 2.257e-04
Cl- 2.257e-04 2.128e-04 -3.647 -3.672 -0.026 (0)
FeCl+ 1.232e-10 1.162e-10 -9.909 -9.935 -0.025 (0)
FeCl+2 2.244e-18 1.775e-18 -17.649 -17.751 -0.102 (0)
FeCl2+ 1.877e-21 1.770e-21 -20.727 -20.752 -0.025 (0)
FeCl3 3.935e-26 3.935e-26 -25.405 -25.405 0.000 (0)
Cl(7) 0.000e+00
ClO4- 0.000e+00 0.000e+00 -106.894 -106.920 -0.026 (0)
Fe(3) 5.692e-07
Fe+2 5.002e-07 3.976e-07 -6.301 -6.401 -0.100 (0)
FeO+ 3.676e-08 3.467e-08 -7.435 -7.460 -0.025 (0)
FeO2H 2.945e-08 2.945e-08 -7.531 -7.531 0.000 (0)
Fe(SO4) 1.520e-09 1.520e-09 -8.818 -8.818 0.000 (0)
FeOH+ 9.291e-10 8.765e-10 -9.032 -9.057 -0.025 (0)
FeO2- 2.208e-10 2.083e-10 -9.656 -9.681 -0.025 (0)
FeCl+ 1.232e-10 1.162e-10 -9.909 -9.935 -0.025 (0)
Fe(OH)+2 1.721e-11 1.361e-11 -10.764 -10.866 -0.102 (0)
FeHSO4+ 1.043e-15 9.841e-16 -14.982 -15.007 -0.025 (0)
Fe+3 4.610e-16 2.830e-16 -15.336 -15.548 -0.212 (0)
Fe(SO4)+ 6.659e-17 6.282e-17 -16.177 -16.202 -0.025 (0)
FeCl+2 2.244e-18 1.775e-18 -17.649 -17.751 -0.102 (0)
Fe(SO4)2- 3.363e-20 3.173e-20 -19.473 -19.499 -0.025 (0)
Fe2(OH)2+4 1.558e-20 6.091e-21 -19.808 -20.215 -0.408 (0)
FeCl2+ 1.877e-21 1.770e-21 -20.727 -20.752 -0.025 (0)
FeHSO4+2 2.819e-23 2.230e-23 -22.550 -22.652 -0.102 (0)
Fe3(OH)4+5 3.263e-25 7.523e-26 -24.486 -25.124 -0.637 (0)
FeCl3 3.935e-26 3.935e-26 -25.405 -25.405 0.000 (0)
H(0) 1.615e-25
H2 8.073e-26 8.073e-26 -25.093 -25.093 0.000 (0)
K 3.069e-05
K+ 3.069e-05 2.893e-05 -4.513 -4.539 -0.026 (0)
KSO4- 4.833e-09 4.560e-09 -8.316 -8.341 -0.025 (0)
KOH 6.445e-13 6.445e-13 -12.191 -12.191 0.000 (0)
Mg 1.481e-04
Mg+2 1.475e-04 1.175e-04 -3.831 -3.930 -0.099 (0)
Mg(SO4) 5.973e-07 5.973e-07 -6.224 -6.224 0.000 (0)
Mg(OH)+ 2.959e-09 2.792e-09 -8.529 -8.554 -0.025 (0)
N(5) 4.839e-06
NH3 4.839e-06 4.839e-06 -5.315 -5.315 0.000 (0)
NO3- 4.174e-23 3.932e-23 -22.379 -22.405 -0.026 (0)
Na 9.135e-05
Na+ 9.134e-05 8.619e-05 -4.039 -4.065 -0.025 (0)
Na(SO4)- 1.018e-08 9.602e-09 -7.992 -8.018 -0.025 (0)
NaOH 3.864e-12 3.864e-12 -11.413 -11.413 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -43.657 -43.657 0.000 (0)
S(6) 3.331e-05
SO4-2 2.853e-05 2.266e-05 -4.545 -4.645 -0.100 (0)
CaSO4 4.173e-06 4.173e-06 -5.380 -5.380 0.000 (0)
Mg(SO4) 5.973e-07 5.973e-07 -6.224 -6.224 0.000 (0)
Na(SO4)- 1.018e-08 9.602e-09 -7.992 -8.018 -0.025 (0)
KSO4- 4.833e-09 4.560e-09 -8.316 -8.341 -0.025 (0)
Fe(SO4) 1.520e-09 1.520e-09 -8.818 -8.818 0.000 (0)
HSO4- 2.038e-10 1.923e-10 -9.691 -9.716 -0.025 (0)
FeHSO4+ 1.043e-15 9.841e-16 -14.982 -15.007 -0.025 (0)
Fe(SO4)+ 6.659e-17 6.282e-17 -16.177 -16.202 -0.025 (0)
Fe(SO4)2- 3.363e-20 3.173e-20 -19.473 -19.499 -0.025 (0)
FeHSO4+2 2.819e-23 2.230e-23 -22.550 -22.652 -0.102 (0)
HSO3- 1.650e-30 1.556e-30 -29.783 -29.808 -0.025 (0)
H2S 0.000e+00 0.000e+00 -65.145 -65.145 0.000 (0)
S-2 0.000e+00 0.000e+00 -77.103 -77.205 -0.102 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(293 K, 1 atm)
Anh -3.36 -7.67 -4.31 CaSO4
Brc -7.11 10.07 17.18 Mg(OH)2
C3FH6 -30.99 -0.43 30.56 Ca3Fe2O6(H2O)6
C4FH13 -43.31 10.54 53.85 Ca4Fe2(OH)14(H2O)6
Fe -30.71 -49.68 -18.97 Fe
Fe-ettringite -35.48 -23.44 12.04 Ca6Fe2(SO4)3(OH)12(H2O)26
Fe-ettringite05 -17.74 -11.72 6.02 Ca3Fe(SO4)1.5(OH)6(H2O)13
Fe-monosulph05 -16.74 -4.05 12.69 Ca2FeS0.5O5(H2O)6
Fe-monosulphate -33.47 -8.10 25.37 Ca4Fe2SO10(H2O)12
FeOOHmic 3.12 -16.68 -19.80 FeOOH
Gp -3.09 -7.67 -4.58 CaSO4(H2O)2
Gt 6.29 -16.68 -22.97 FeO(OH)
H2(g) -22.00 -22.00 -0.00 H2
H2O(g) -1.62 -0.00 1.62 H2O
H2S(g) -64.23 -106.64 -42.41 H2S
Hem 9.38 -33.36 -42.74 Fe2O3
hemihydrate -4.15 -7.67 -3.52 CaSO4(H2O)0.5
K2O -80.45 4.92 85.37 K2O
K2SO4 -11.86 -13.72 -1.86 K2SO4
Lim -22.19 10.98 33.17 CaO
Mag 7.84 -61.04 -68.89 FeFe2O4
Melanterite -8.81 -46.33 -37.52 FeSO4(H2O)7
N2(g) 45.54 -168.81 -214.35 N2
Na2O -62.62 5.87 68.49 Na2O
Na2SO4 -12.48 -12.77 -0.29 Na2SO4
O2(g) -40.81 44.00 84.81 O2
Portlandite -12.21 10.98 23.19 Ca(OH)2
Py -96.13 -218.97 -122.84 FeSS
Sulfur -48.17 -84.64 -36.48 S
syngenite -14.13 -21.39 -7.26 K2Ca(SO4)2H2O
Tro -59.29 -134.33 -75.04 FeS
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.167 Seconds.
-------------------------------
Logged
dlparkhurst
Top Contributor
Posts: 2736
Re: Outputting specific values using GetSelectedOutputArray
«
Reply #1 on:
May 14, 2019, 09:58:11 PM »
The following will include the molality of OH- in the first selected output array. The heading will be m_OH-
SELECTED_OUTPUT 1
-reset false
-molalities OH-
Alternatively,
SELECTED_OUTPUT 1
-reset false
USER_PUNCH 1
-heading molility_OH-
10 PUNCH MOL("OH-")
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Outputting specific values using GetSelectedOutputArray