[CHNOSZ-commits] r802 - in pkg/CHNOSZ: . R inst inst/extdata/thermo

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

Author: jedick
Date: 2023-09-08 04:31:31 +0200 (Fri, 08 Sep 2023)
New Revision: 802

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/R/thermo.R
   pkg/CHNOSZ/inst/NEWS.Rd
   pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
Log:
In OBIGT(), load Berman_cr.csv before inorganic_cr.csv


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2023-09-01 05:29:35 UTC (rev 801)
+++ pkg/CHNOSZ/DESCRIPTION	2023-09-08 02:31:31 UTC (rev 802)
@@ -1,6 +1,6 @@
-Date: 2023-09-01
+Date: 2023-09-08
 Package: CHNOSZ
-Version: 2.0.0-21
+Version: 2.0.0-22
 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/thermo.R
===================================================================
--- pkg/CHNOSZ/R/thermo.R	2023-09-01 05:29:35 UTC (rev 801)
+++ pkg/CHNOSZ/R/thermo.R	2023-09-08 02:31:31 UTC (rev 802)
@@ -61,7 +61,7 @@
   if(!"thermo" %in% ls(CHNOSZ)) stop("The CHNOSZ environment doesn't have a \"thermo\" object. Try running reset()")
   # Identify OBIGT data files
   sources_aq <- paste0(c("H2O", "inorganic", "organic"), "_aq")
-  sources_cr <- paste0(c("inorganic", "organic", "Berman"), "_cr")
+  sources_cr <- paste0(c("Berman", "inorganic", "organic"), "_cr")
   sources_liq <- paste0(c("organic"), "_liq")
   sources_gas <- paste0(c("inorganic", "organic"), "_gas")
   sources <- c(sources_aq, sources_cr, sources_gas, sources_liq)

Modified: pkg/CHNOSZ/inst/NEWS.Rd
===================================================================
--- pkg/CHNOSZ/inst/NEWS.Rd	2023-09-01 05:29:35 UTC (rev 801)
+++ pkg/CHNOSZ/inst/NEWS.Rd	2023-09-08 02:31:31 UTC (rev 802)
@@ -12,31 +12,37 @@
 % links to vignettes 20220723
 \newcommand{\viglink}{\ifelse{html}{\out{<a href="../CHNOSZ/doc/#1.html"><strong>#1.Rmd</strong></a>}}{\bold{#1.Rmd}}}
 
-\section{Changes in CHNOSZ version 2.0.0-20 (2023-08-22)}{
+\section{Changes in CHNOSZ version 2.0.0-22 (2023-09-08)}{
 
     \itemize{
 
       \item Add FAQ vignette.
 
+      \item Add \code{use.polymorphs} argument to \code{subcrt()} to allow
+      turning off automatic identification of stable polymorphs. This is used
+      in the FAQ (\dQuote{How can minerals with phase transitions be added to
+      the database?}).
+
       \item Restore \file{EOSregress.R}, \file{eos-regress.Rmd}, and
       \file{demo/adenine.R}.
 
-      \item Add \code{use.polymorphs} argument to \code{subcrt()} to allow
-      turning off automatic identification of stable polymorphs.
-
       \item Rename \code{checkGHS()} and \code{checkEOS()} to
       \code{check.GHS()} and \code{check.EOS()} and make
       \code{return.difference} TRUE by default.
 
-      \item Where the changing basis species include one of the axis variables
+      \item Where the alternate basis species include one of the axis variables
       on a diagram, \code{mosaic()} now calls \code{affinity()} with the
-      appropriate argument names for basis species and adjusts the labels for
-      the diagram (\dQuote{total C}, \dQuote{total S}, etc.).
+      appropriate argument names and adjusts the labels for the diagram
+      (\dQuote{total C}, \dQuote{total S}, etc.).
 
       \item Fix bug in \code{subcrt()} for \code{exceed.Ttr} not applied to
       automatically balanced reactions (it was stuck on FALSE regardless of the
       argument value).
 
+      \item In \code{OBIGT()}, load \file{Berman_cr.csv} before
+      \file{inorganic_cr.csv} so that \code{info("Fe2O3")} matches hematite
+      rather than maghemite.
+
     }
 
 }

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