[CHNOSZ-commits] r734 - in pkg/CHNOSZ: . demo inst inst/extdata/OBIGT inst/extdata/adds inst/extdata/thermo

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Fri Jul 15 05:12:50 CEST 2022 

Author: jedick
Date: 2022-07-15 05:12:50 +0200 (Fri, 15 Jul 2022)
New Revision: 734

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/demo/zinc.R
   pkg/CHNOSZ/inst/NEWS.Rd
   pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
   pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv
   pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
Log:
Add zinc from Robie and Hemingway (1995)


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2022-06-21 09:34:12 UTC (rev 733)
+++ pkg/CHNOSZ/DESCRIPTION	2022-07-15 03:12:50 UTC (rev 734)
@@ -1,6 +1,6 @@
-Date: 2022-06-21
+Date: 2022-07-15
 Package: CHNOSZ
-Version: 1.9.9-26
+Version: 1.9.9-27
 Title: Thermodynamic Calculations and Diagrams for Geochemistry
 Authors at R: c(
     person("Jeffrey", "Dick", , "j3ffdick at gmail.com", role = c("aut", "cre"),

Modified: pkg/CHNOSZ/demo/zinc.R
===================================================================
--- pkg/CHNOSZ/demo/zinc.R	2022-06-21 09:34:12 UTC (rev 733)
+++ pkg/CHNOSZ/demo/zinc.R	2022-07-15 03:12:50 UTC (rev 734)
@@ -68,7 +68,7 @@
 
 # Calculate *minimum* solubility among all the minerals 20201008
 # (i.e. saturation condition for the solution)
-# Use solubilities() 20210303
+# Use solubility() 20210303
 s <- solubility(iaq, bases = bases, pH = pH, O2 = O2, T = T, P = P, IS = sat$IS, in.terms.of = "Zn")
 # Specify contour levels
 levels <- seq(-12, 9, 3)

Modified: pkg/CHNOSZ/inst/NEWS.Rd
===================================================================
--- pkg/CHNOSZ/inst/NEWS.Rd	2022-06-21 09:34:12 UTC (rev 733)
+++ pkg/CHNOSZ/inst/NEWS.Rd	2022-07-15 03:12:50 UTC (rev 734)
@@ -10,7 +10,7 @@
 \newcommand{\s}{\ifelse{latex}{\eqn{_{#1}}}{\ifelse{html}{\out{<sub>#1</sub>}}{#1}}}
 \newcommand{\S}{\ifelse{latex}{\eqn{^{#1}}}{\ifelse{html}{\out{<sup>#1</sup>}}{^#1}}}
 
-\section{Changes in CHNOSZ version 1.9.9-26 (2022-06-21)}{
+\section{Changes in CHNOSZ version 1.9.9-27 (2022-07-15)}{
 
   \subsection{MAJOR CHANGE}{
     \itemize{
@@ -41,9 +41,9 @@
 
       \item Merge \file{biotic_aq.csv} into \file{organic_aq.csv}.
 
-      \item \samp{OBIGT/inorganic_cr.csv}: Add cobalt monoxide (CoO) and guite
-      (Co\s{3}O\s{4}) from \href{https://doi.org/10.3133/b2131}{Robie and
-        Hemingway (1995)}.
+      \item \samp{OBIGT/inorganic_cr.csv}: Add cobalt monoxide (CoO), guite
+      (Co\s{3}O\s{4}), and zinc from \href{https://doi.org/10.3133/b2131}{Robie
+        and Hemingway (1995)}.
 
     }
   }

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv	2022-06-21 09:34:12 UTC (rev 733)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv	2022-07-15 03:12:50 UTC (rev 734)
@@ -152,3 +152,4 @@
 willemite,NA,Zn2SiO4,cr,RH95,BKK77,2021-03-22,J,-1523100,-1636700,131.4,123.3,52.42,144.892,36.945,-30.292,0,0,0,0,1785
 guite,NA,Co3O4,cr,RH95,NA,2022-06-21,J,-802200,-918800,109.3,123.39,39.77,131.6,66.02,-24.8,0,0,0,0,1000
 "cobalt monoxide",NA,CoO,cr,RH95,NA,2022-06-21,J,-214100,-237900,52.8,43.34,11.64,-30.47,29.46,-41.66,1932,0,0,0,1000
+zinc,NA,Zn,cr,RH95,NA,2022-07-15,J,0,0,41.63,25.39,9.162,29.09,-3.507,0,-63.66,1.161,0,0,692.7

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2022-06-21 09:34:12 UTC (rev 733)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2022-07-15 03:12:50 UTC (rev 734)
@@ -58,7 +58,7 @@
 HSS95,"J. R. Haas, E. L. Shock and D. C. Sassani",1995,"Geochim. Cosmochim. Acta 59, 4329-4350","complexes of rare earth elements",https://doi.org/10.1016/0016-7037(95)00314-P
 PH95,"V. A. Pokrovskii and H. C. Helgeson",1995,"Am. J. Sci. 295, 1255-1342","aluminum species",https://doi.org/10.2475/ajs.295.10.1255
 PK95,"V. B. Parker and I. L. Khodakovskii",1995,"J. Phys. Chem. Ref. Data 24, 1699-1745",melanterite,https://doi.org/10.1063/1.555964
-RH95,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","gypsum, manganese, manganosite, pyrolusite, bixbyite, hausmannite, huebnerite, cattierite, cobalt, cobalt monoxide, guite, wustite, and willemite",https://doi.org/10.3133/b2131
+RH95,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","gypsum, manganese, manganosite, pyrolusite, bixbyite, hausmannite, huebnerite, cattierite, cobalt, cobalt monoxide, guite, wustite, willemite, and zinc",https://doi.org/10.3133/b2131
 RH95.1,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","hydrogen fluoride and hydrogen chloride",https://doi.org/10.3133/b2131
 RH95.2,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","dawsonite: Cp coefficients corrected in @TKSS14; Cp value at 25 °C from @BPAH07, citing @FSR76",https://doi.org/10.3133/b2131
 RH95.3,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","almandine, dickite, glaucophane, grunerite, halloysite, pyrope: GHS and Cp at 25 °C",https://doi.org/10.3133/b2131

Modified: pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv	2022-06-21 09:34:12 UTC (rev 733)
+++ pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv	2022-07-15 03:12:50 UTC (rev 734)
@@ -267,24 +267,24 @@
 "OBIGT",2040,"ferberite","cr","J",1.21,,
 "OBIGT",2053,"Co-pentlandite","cr","cal",,,-3630
 "OBIGT",2056,"willemite","cr","J",-1.47,,
-"OBIGT",2077,"octadecane","cr","cal",-2.63,,
-"OBIGT",2078,"nonadecane","cr","cal",-13.32,,
-"OBIGT",2079,"eicosane","cr","cal",-2.79,,
-"OBIGT",2080,"heneicosane","cr","cal",-8.61,,
-"OBIGT",2081,"docosane","cr","cal",-2.63,,
-"OBIGT",2082,"tricosane","cr","cal",-5.22,,
-"OBIGT",2083,"tetracosane","cr","cal",-2.02,,
-"OBIGT",2084,"pentacosane","cr","cal",-2.93,,
-"OBIGT",2085,"hexacosane","cr","cal",-1.29,,
-"OBIGT",2086,"heptacosane","cr","cal",-1.23,,
-"OBIGT",2138,"carbazole","cr","cal",-43.39,,
-"OBIGT",2179,"triphenylene","cr","cal",,,541
-"OBIGT",2492,"deoxyadenosine","cr","cal",,,-2977
-"OBIGT",2651,"ethylene","gas","cal",-4.59,,
-"OBIGT",2661,"3,5-dimethylphenol","gas","cal",,,628
-"OBIGT",2971,"nonacontane","liq","cal",,,635
-"OBIGT",2978,"2-methyloctane","liq","cal",10,,
-"OBIGT",3391,"5,6-dithiadecane","liq","cal",2,,
+"OBIGT",2078,"octadecane","cr","cal",-2.63,,
+"OBIGT",2079,"nonadecane","cr","cal",-13.32,,
+"OBIGT",2080,"eicosane","cr","cal",-2.79,,
+"OBIGT",2081,"heneicosane","cr","cal",-8.61,,
+"OBIGT",2082,"docosane","cr","cal",-2.63,,
+"OBIGT",2083,"tricosane","cr","cal",-5.22,,
+"OBIGT",2084,"tetracosane","cr","cal",-2.02,,
+"OBIGT",2085,"pentacosane","cr","cal",-2.93,,
+"OBIGT",2086,"hexacosane","cr","cal",-1.29,,
+"OBIGT",2087,"heptacosane","cr","cal",-1.23,,
+"OBIGT",2139,"carbazole","cr","cal",-43.39,,
+"OBIGT",2180,"triphenylene","cr","cal",,,541
+"OBIGT",2493,"deoxyadenosine","cr","cal",,,-2977
+"OBIGT",2652,"ethylene","gas","cal",-4.59,,
+"OBIGT",2662,"3,5-dimethylphenol","gas","cal",,,628
+"OBIGT",2972,"nonacontane","liq","cal",,,635
+"OBIGT",2979,"2-methyloctane","liq","cal",10,,
+"OBIGT",3392,"5,6-dithiadecane","liq","cal",2,,
 "DEW",8,"AlO2(SiO2)-","aq","cal",,,-897
 "DEW",17,"BO(OH)","aq","cal",,,-1111
 "DEW",19,"CaHCO3+","aq","cal",,,-2971

Modified: pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
===================================================================
(Binary files differ)

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