Update test files for CHNOSZ 1.4.1

jedick · Apr 10, 2021 · 5b9f1c8 · 5b9f1c8
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diff --git a/DESCRIPTION b/DESCRIPTION
@@ -1,4 +1,4 @@
-Date: 2020-11-13
+Date: 2021-04-08
 Package: logKcalc
 Version: 0.1.0
 Title: Calculate Equilibrium Constants for GWB Thermodynamic Data Files

diff --git a/inst/extdata/tests/ThermoGWB_OBIGT.tdat b/inst/extdata/tests/ThermoGWB_OBIGT.tdat
@@ -4,8 +4,8 @@ activity model: debye-huckel
 * Thermodynamic database: OBIGT in CHNOSZ
 * Water model: SUPCRT92
 * Debye-Hückel extended term: bdot
-* File generated at Thu Nov 12 18:39:18 2020
-* by logKcalc 0.1.0 with CHNOSZ 1.4.0.
+* File generated at Thu Apr  8 07:22:01 2021
+* by logKcalc 0.1.0 with CHNOSZ 1.4.1.
 * (https://github.com/jedick/logKcalc)
 * System based on ThermoGWB_15_6_2020.tdat
 * with 0 added and 85 unavailable species.
@@ -959,8 +959,8 @@ MnHCO3+                         formula= MnHCO3+
      charge= 1.0      ion size=  4.5 A      mole wt.=  115.9550 g
      2 species in reaction
     1.000  HCO3-    1.000  Mn++  
-        -1.1518     -1.2901     -1.6246     -2.0883
-        -2.7328     -3.4399     -4.2348     -5.1881
+        -1.8942     -1.9703     -2.2334     -2.6318
+        -3.2121     -3.8686     -4.6224     -5.5420
 * [SPD+19]
 
 MnSO4(aq)                       formula= MnSO4
@@ -1009,8 +1009,8 @@ FeSO4(aq)                       formula= FeSO4
      charge= 0.0      ion size=  0.0 A      mole wt.=  151.9110 g
      2 species in reaction
     1.000  SO4--    1.000  Fe++  
-        -2.9328     -2.9203     -3.0072     -3.1816
-        -3.4976     -3.9470     -4.5951     -5.5900
+        -2.4088     -2.4402     -2.5775     -2.7980
+        -3.1593     -3.6445     -4.3215     -5.3402
 * [SPD+19]
 
 FeCl+                           formula= FeCl+
@@ -2232,7 +2232,7 @@ https://doi.org/10.1144/SP402.4).
 [PK70]
 Pankratz LB, King EG (1970). _High-Temperature Enthalpies and Entropies of
 Chalcopyrite and Bornite_, number 7435 series Report of Investigations. U. S.
-Bureau of Mines. <URL: https://www.worldcat.org/oclc/14154292>.
+Bureau of Mines. <URL: https://hdl.handle.net/2027/mdp.39015078533158>.
 
 [PPB+08]
 Perfetti E, Pokrovski GS, Ballerat-Busserolles K, Majer V, Gilbert F (2008).

diff --git a/inst/extdata/tests/thermo_12OBIGT.tdat b/inst/extdata/tests/thermo_12OBIGT.tdat
@@ -5,8 +5,8 @@ fugacity model: tsonopoulos
 * Thermodynamic database: OBIGT in CHNOSZ
 * Water model: SUPCRT92
 * Debye-Hückel extended term: bdot
-* File generated at Thu Nov 12 18:37:45 2020
-* by logKcalc 0.1.0 with CHNOSZ 1.4.0.
+* File generated at Thu Apr  8 07:19:52 2021
+* by logKcalc 0.1.0 with CHNOSZ 1.4.1.
 * (https://github.com/jedick/logKcalc)
 * System based on thermo_12elements.tdat
 * with 7 added and 86 unavailable species.
@@ -381,8 +381,8 @@ FeSO4                           formula= FeSO4
      charge=  0      ion size=  4.0 A      mole wt.=  151.9046 g
      2 species in reaction
         1.000 SO4--           1.000 Fe++    
-        -2.9328     -2.9203     -3.0072     -3.1816
-        -3.4976     -3.9470     -4.5951     -5.5900
+        -2.4088     -2.4402     -2.5775     -2.7980
+        -3.1593     -3.6445     -4.3215     -5.3402
 * [SPD+19]
 
 H2S(aq)                         formula= H2S
@@ -1403,7 +1403,7 @@ properties of the formation reaction of H+ (0.5H2(g) = H+ + e-) are defined to
 be zero, the standard entropy of e- is half that of H2(g).
 
 [logK_fit]
-Anonymous (2020). “Thermodynamic parameters generated by logKcalc::addOBIGT().”
+Anonymous (2021). “Thermodynamic parameters generated by logKcalc::addOBIGT().”
 Values of G, S, and Cp were fit to logK values from the GWB thermodynamic data
 file named in the citation.
 

diff --git a/inst/extdata/tests/thermo_12OBIGT_bgamma.tdat b/inst/extdata/tests/thermo_12OBIGT_bgamma.tdat
@@ -5,8 +5,8 @@ fugacity model: tsonopoulos
 * Thermodynamic database: OBIGT in CHNOSZ
 * Water model: DEW
 * Debye-Hückel extended term: bgamma
-* File generated at Thu Nov 12 18:38:14 2020
-* by logKcalc 0.1.0 with CHNOSZ 1.4.0.
+* File generated at Thu Apr  8 07:21:22 2021
+* by logKcalc 0.1.0 with CHNOSZ 1.4.1.
 * (https://github.com/jedick/logKcalc)
 * System based on thermo_12elements.tdat
 * with 7 added and 88 unavailable species.
@@ -381,8 +381,8 @@ FeSO4                           formula= FeSO4
      charge=  0      ion size=  4.0 A      mole wt.=  151.9046 g
      2 species in reaction
         1.000 SO4--           1.000 Fe++    
-        -4.2333     -4.6974     -5.2727     -6.0233
-        -7.0937     -8.7943    -11.4534    500.0000
+        -3.9835     -4.4677     -5.0600     -5.8253
+        -6.9085     -8.6204    -11.2894    500.0000
 * [SPD+19]
 
 H2S(aq)                         formula= H2S
@@ -1370,7 +1370,7 @@ properties of the formation reaction of H+ (0.5H2(g) = H+ + e-) are defined to
 be zero, the standard entropy of e- is half that of H2(g).
 
 [logK_fit]
-Anonymous (2020). “Thermodynamic parameters generated by logKcalc::addOBIGT().”
+Anonymous (2021). “Thermodynamic parameters generated by logKcalc::addOBIGT().”
 Values of G, S, and Cp were fit to logK values from the GWB thermodynamic data
 file named in the citation.