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Updated with phreeqc files.

Browse Source 
Main difference is the logic for rebuilding a model. Should
run faster now, but has slight differences in example files.

Imported changes from ph2orch.

Plan to make phreeqcpp a subdirectory of ph2orch/src.




git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@1601 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2007-01-10 00:03:03 +00:00
parent 915c4069b4
commit 9eb4ac7a7d
5 changed files with 101 additions and 101 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

20
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@ -27,16 +27,16 @@
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13.5 1.865949099352e-04 1.865949406852e-04 2.399981340494e+01 7.795002257841e-02 13.5 1.865949099352e-04 1.865949406769e-04 2.399981340498e+01 7.795002257855e-02
13.8333 4.931967003130e-04 4.931967746010e-04 2.399950680305e+01 1.107853267572e-01 13.8333 4.931967003130e-04 4.931967745828e-04 2.399950680310e+01 1.107853267574e-01
14.1667 1.246472753669e-03 1.246472924297e-03 2.399875352684e+01 1.545304347556e-01 14.1667 1.246472753669e-03 1.246472924261e-03 2.399875352688e+01 1.545304347559e-01
14.5 3.009977094510e-03 3.009977466588e-03 2.399699002221e+01 2.115568175126e-01 14.5 3.009977094510e-03 3.009977466522e-03 2.399699002225e+01 2.115568175130e-01
14.8333 6.939537438586e-03 6.939538207739e-03 2.399306046136e+01 2.842735712022e-01 14.8333 6.939537438586e-03 6.939538207637e-03 2.399306046140e+01 2.842735712027e-01
15.1667 1.526331935379e-02 1.526332085852e-02 2.398473667857e+01 3.749358095676e-01 15.1667 1.526331935379e-02 1.526332085839e-02 2.398473667861e+01 3.749358095681e-01
15.5 3.200217915009e-02 3.200218193101e-02 2.396799781734e+01 4.854024361707e-01 15.5 3.200217915009e-02 3.200218193090e-02 2.396799781737e+01 4.854024361712e-01
15.8333 6.391193399667e-02 6.391193884278e-02 2.393608806025e+01 6.168566584835e-01 15.8333 6.391193399667e-02 6.391193884266e-02 2.393608806026e+01 6.168566584837e-01
16.1667 1.214834631133e-01 1.214834710605e-01 2.387851652783e+01 7.695123116931e-01 16.1667 1.214834631133e-01 1.214834710603e-01 2.387851652783e+01 7.695123116931e-01
16.5 2.196089759550e-01 2.196089881955e-01 2.378039101048e+01 9.423379783552e-01 16.5 2.196089759550e-01 2.196089881954e-01 2.378039101048e+01 9.423379783552e-01
16.8333 3.772704376914e-01 3.772704553669e-01 2.362272954311e+01 1.132837159798e+00 16.8333 3.772704376914e-01 3.772704553669e-01 2.362272954311e+01 1.132837159798e+00
17.1667 6.154714589941e-01 6.154714828921e-01 2.338452851541e+01 1.336924520486e+00 17.1667 6.154714589941e-01 6.154714828921e-01 2.338452851541e+01 1.336924520486e+00
17.5 9.528239860304e-01 9.528240162732e-01 2.304717598190e+01 1.548934044811e+00 17.5 9.528239860304e-01 9.528240162732e-01 2.304717598190e+01 1.548934044811e+00

2
ex14.out
View File

@ -1532,7 +1532,7 @@ X 1.000e+00 mol
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -6.390e-05 Electrical balance (eq) = -6.390e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.41 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.41
Iterations = 12 Iterations = 13
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.552664e+01 Total O = 5.552664e+01

2
ex4.out
View File

@ -366,7 +366,7 @@ Mixture 1.
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = 5.162e-04 Electrical balance (eq) = 5.162e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31
Iterations = 1 Iterations = 0
Total H = 1.110505e+02 Total H = 1.110505e+02
Total O = 5.552687e+01 Total O = 5.552687e+01

66
ex7.out
View File

@ -331,7 +331,7 @@ Reaction 1. Irreversible reaction defined in simulation 2.
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 29 Iterations = 37
Total H = 1.110169e+02 Total H = 1.110169e+02
Total O = 5.552286e+01 Total O = 5.552286e+01
@ -441,7 +441,7 @@ NH3(g) -8.09 8.187e-09 0.000e+00 6.386e-13 6.386e-13
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 21 Iterations = 30
Total H = 1.110187e+02 Total H = 1.110187e+02
Total O = 5.552385e+01 Total O = 5.552385e+01
@ -551,7 +551,7 @@ NH3(g) -8.02 9.476e-09 0.000e+00 5.549e-12 5.549e-12
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20 Iterations = 23
Total H = 1.110189e+02 Total H = 1.110189e+02
Total O = 5.552477e+01 Total O = 5.552477e+01
@ -661,7 +661,7 @@ NH3(g) -7.89 1.292e-08 0.000e+00 3.520e-11 3.520e-11
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 21 Iterations = 24
Total H = 1.110195e+02 Total H = 1.110195e+02
Total O = 5.552819e+01 Total O = 5.552819e+01
@ -771,7 +771,7 @@ NH3(g) -7.76 1.735e-08 0.000e+00 1.300e-10 1.300e-10
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 22 Iterations = 20
Total H = 1.110207e+02 Total H = 1.110207e+02
Total O = 5.553398e+01 Total O = 5.553398e+01
@ -879,9 +879,9 @@ NH3(g) -7.63 2.343e-08 0.000e+00 4.372e-10 4.372e-10
Total alkalinity (eq/kg) = 6.899e-03 Total alkalinity (eq/kg) = 6.899e-03
Total CO2 (mol/kg) = 1.661e-02 Total CO2 (mol/kg) = 1.661e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.068e-10 Electrical balance (eq) = -1.076e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 18 Iterations = 17
Total H = 1.110231e+02 Total H = 1.110231e+02
Total O = 5.554219e+01 Total O = 5.554219e+01
@ -989,9 +989,9 @@ NH3(g) -7.54 2.911e-08 0.000e+00 1.307e-09 1.307e-09
Total alkalinity (eq/kg) = 7.773e-03 Total alkalinity (eq/kg) = 7.773e-03
Total CO2 (mol/kg) = 2.054e-02 Total CO2 (mol/kg) = 2.054e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.057e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20 Iterations = 21
Total H = 1.110272e+02 Total H = 1.110272e+02
Total O = 5.555108e+01 Total O = 5.555108e+01
@ -1099,9 +1099,9 @@ NH3(g) -7.50 3.187e-08 0.000e+00 3.182e-09 3.182e-09
Total alkalinity (eq/kg) = 8.302e-03 Total alkalinity (eq/kg) = 8.302e-03
Total CO2 (mol/kg) = 2.308e-02 Total CO2 (mol/kg) = 2.308e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.076e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20 Iterations = 18
Total H = 1.110340e+02 Total H = 1.110340e+02
Total O = 5.555897e+01 Total O = 5.555897e+01
@ -1209,9 +1209,9 @@ NH3(g) -7.48 3.294e-08 0.000e+00 7.117e-09 7.117e-09
Total alkalinity (eq/kg) = 8.570e-03 Total alkalinity (eq/kg) = 8.570e-03
Total CO2 (mol/kg) = 2.450e-02 Total CO2 (mol/kg) = 2.450e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.074e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 21 Iterations = 22
Total H = 1.110473e+02 Total H = 1.110473e+02
Total O = 5.556816e+01 Total O = 5.556816e+01
@ -1319,9 +1319,9 @@ NH3(g) -7.48 3.333e-08 0.000e+00 1.502e-08 1.502e-08
Total alkalinity (eq/kg) = 8.694e-03 Total alkalinity (eq/kg) = 8.694e-03
Total CO2 (mol/kg) = 2.520e-02 Total CO2 (mol/kg) = 2.520e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.076e-10 Electrical balance (eq) = -1.081e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 21 Iterations = 28
Total H = 1.110737e+02 Total H = 1.110737e+02
Total O = 5.558262e+01 Total O = 5.558262e+01
@ -1429,9 +1429,9 @@ NH3(g) -7.48 3.349e-08 0.000e+00 3.083e-08 3.083e-08
Total alkalinity (eq/kg) = 8.752e-03 Total alkalinity (eq/kg) = 8.752e-03
Total CO2 (mol/kg) = 2.556e-02 Total CO2 (mol/kg) = 2.556e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.077e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 21 Iterations = 26
Total H = 1.111262e+02 Total H = 1.111262e+02
Total O = 5.560955e+01 Total O = 5.560955e+01
@ -1563,7 +1563,7 @@ NH3(g) -9.17 6.759e-10 0.000e+00 6.216e-10 6.216e-10
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 12 Iterations = 9
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.551863e+01 Total O = 5.551863e+01
@ -1673,7 +1673,7 @@ NH3(g) -8.95 1.134e-09 0.000e+00 1.043e-09 1.043e-09
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 13 Iterations = 9
Total H = 1.110127e+02 Total H = 1.110127e+02
Total O = 5.551877e+01 Total O = 5.551877e+01
@ -1781,9 +1781,9 @@ NH3(g) -8.82 1.503e-09 0.000e+00 1.382e-09 1.382e-09
Total alkalinity (eq/kg) = 5.006e-03 Total alkalinity (eq/kg) = 5.006e-03
Total CO2 (mol/kg) = 5.006e-03 Total CO2 (mol/kg) = 5.006e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.101e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 13 Iterations = 8
Total H = 1.110128e+02 Total H = 1.110128e+02
Total O = 5.551889e+01 Total O = 5.551889e+01
@ -1891,9 +1891,9 @@ NH3(g) -8.74 1.817e-09 0.000e+00 1.671e-09 1.671e-09
Total alkalinity (eq/kg) = 5.007e-03 Total alkalinity (eq/kg) = 5.007e-03
Total CO2 (mol/kg) = 5.036e-03 Total CO2 (mol/kg) = 5.036e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.092e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 13 Iterations = 8
Total H = 1.110129e+02 Total H = 1.110129e+02
Total O = 5.551900e+01 Total O = 5.551900e+01
@ -2001,9 +2001,9 @@ NH3(g) -8.56 2.783e-09 0.000e+00 2.559e-09 2.559e-09
Total alkalinity (eq/kg) = 5.010e-03 Total alkalinity (eq/kg) = 5.010e-03
Total CO2 (mol/kg) = 5.135e-03 Total CO2 (mol/kg) = 5.135e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.181e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 13 Iterations = 8
Total H = 1.110133e+02 Total H = 1.110133e+02
Total O = 5.551940e+01 Total O = 5.551940e+01
@ -2113,7 +2113,7 @@ NH3(g) -8.39 4.116e-09 0.000e+00 3.786e-09 3.786e-09
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 13 Iterations = 8
Total H = 1.110142e+02 Total H = 1.110142e+02
Total O = 5.552014e+01 Total O = 5.552014e+01
@ -2223,7 +2223,7 @@ NH3(g) -8.23 5.955e-09 0.000e+00 5.476e-09 5.476e-09
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 18 Iterations = 9
Total H = 1.110160e+02 Total H = 1.110160e+02
Total O = 5.552158e+01 Total O = 5.552158e+01
@ -2333,7 +2333,7 @@ NH3(g) -8.07 8.504e-09 0.000e+00 7.820e-09 7.820e-09
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 17 Iterations = 11
Total H = 1.110195e+02 Total H = 1.110195e+02
Total O = 5.552443e+01 Total O = 5.552443e+01
@ -2551,9 +2551,9 @@ NH3(g) -7.77 1.683e-08 0.000e+00 1.547e-08 1.547e-08
Total alkalinity (eq/kg) = 5.714e-03 Total alkalinity (eq/kg) = 5.714e-03
Total CO2 (mol/kg) = 9.953e-03 Total CO2 (mol/kg) = 9.953e-03
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -9.907e-11
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 16 Iterations = 13
Total H = 1.110405e+02 Total H = 1.110405e+02
Total O = 5.554122e+01 Total O = 5.554122e+01
@ -2663,7 +2663,7 @@ NH3(g) -7.62 2.373e-08 0.000e+00 2.183e-08 2.183e-08
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.075e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 15 Iterations = 10
Total H = 1.110691e+02 Total H = 1.110691e+02
Total O = 5.556400e+01 Total O = 5.556400e+01
@ -2771,9 +2771,9 @@ NH3(g) -7.47 3.351e-08 0.000e+00 3.081e-08 3.081e-08
Total alkalinity (eq/kg) = 8.756e-03 Total alkalinity (eq/kg) = 8.756e-03
Total CO2 (mol/kg) = 2.558e-02 Total CO2 (mol/kg) = 2.558e-02
Temperature (deg C) = 25.000 Temperature (deg C) = 25.000
Electrical balance (eq) = -1.067e-10 Electrical balance (eq) = -1.030e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 14 Iterations = 11
Total H = 1.111262e+02 Total H = 1.111262e+02
Total O = 5.560960e+01 Total O = 5.560960e+01