[CHNOSZ-commits] r428 - in pkg/CHNOSZ: . R vignettes

[noreply at r-forge.r-project.org]

Author: jedick
Date: 2019-03-09 01:43:47 +0100 (Sat, 09 Mar 2019)
New Revision: 428

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/R/solubility.R
   pkg/CHNOSZ/vignettes/obigt.bib
Log:
solubility(): use info() to get formulas for checking species charges


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2019-03-06 08:17:42 UTC (rev 427)
+++ pkg/CHNOSZ/DESCRIPTION	2019-03-09 00:43:47 UTC (rev 428)
@@ -1,6 +1,6 @@
-Date: 2019-03-06
+Date: 2019-03-09
 Package: CHNOSZ
-Version: 1.3.1-8
+Version: 1.3.1-9
 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/R/solubility.R
===================================================================
--- pkg/CHNOSZ/R/solubility.R	2019-03-06 08:17:42 UTC (rev 427)
+++ pkg/CHNOSZ/R/solubility.R	2019-03-09 00:43:47 UTC (rev 428)
@@ -100,8 +100,10 @@
       }
     }
     # add ions present in the species of interest
+    # instead of using aout$species$name, use info() to get formulas 20190309
+    species.formulas <- info(aout$species$ispecies)$formula
     for(i in 1:length(loga.equil)) {
-      species.ion <- aout$species$name[i]
+      species.ion <- species.formulas[i]
       Z.species.ion <- makeup(species.ion)["Z"]
       if(!is.na(Z.species.ion)) {
         sum.mZ2 <- sum.mZ2 + 10^loga.equil[[i]] * Z.species.ion^2

Modified: pkg/CHNOSZ/vignettes/obigt.bib
===================================================================
--- pkg/CHNOSZ/vignettes/obigt.bib	2019-03-06 08:17:42 UTC (rev 427)
+++ pkg/CHNOSZ/vignettes/obigt.bib	2019-03-09 00:43:47 UTC (rev 428)
@@ -1221,7 +1221,7 @@
 
 @Article{ZZX+05,
   author    = {Zhu, Yinian and Zhang, Xuehong and Xie, Qinglin and Chen, Yudao and Wang, Dunqiu and Liang, Yanpeng and Lu, Jie},
-  journal   = {Journal of Hazardous materials},
+  journal   = {Journal of Hazardous Materials},
   title     = {{S}olubility and stability of barium arsenate and barium hydrogen arsenate at 25 °{C}},
   year      = {2005},
   volume    = {120},