[CHNOSZ-commits] r525 - in pkg/CHNOSZ: . R inst inst/extdata/OBIGT inst/extdata/thermo man tests/testthat

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Thu May 28 15:37:15 CEST 2020


Author: jedick
Date: 2020-05-28 15:37:15 +0200 (Thu, 28 May 2020)
New Revision: 525

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/R/thermo.R
   pkg/CHNOSZ/inst/NEWS
   pkg/CHNOSZ/inst/extdata/OBIGT/AkDi.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/organic_aq.csv.xz
   pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
   pkg/CHNOSZ/man/eos.Rd
   pkg/CHNOSZ/man/info.Rd
   pkg/CHNOSZ/man/objective.Rd
   pkg/CHNOSZ/man/swap.basis.Rd
   pkg/CHNOSZ/man/util.data.Rd
   pkg/CHNOSZ/tests/testthat/test-DEW.R
   pkg/CHNOSZ/tests/testthat/test-info.R
Log:
OBIGT: like inorganic species, CH4(aq) no longer has a name ("methane")


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2020-05-27 14:18:27 UTC (rev 524)
+++ pkg/CHNOSZ/DESCRIPTION	2020-05-28 13:37:15 UTC (rev 525)
@@ -1,6 +1,6 @@
-Date: 2020-03-21
+Date: 2020-05-28
 Package: CHNOSZ
-Version: 1.3.6-2
+Version: 1.3.6-3
 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	2020-05-27 14:18:27 UTC (rev 524)
+++ pkg/CHNOSZ/R/thermo.R	2020-05-28 13:37:15 UTC (rev 525)
@@ -44,10 +44,10 @@
   sources_cr <- paste0(c("inorganic", "organic", "Berman"), "_cr")
   sources_liq <- paste0(c("organic"), "_liq")
   sources_gas <- paste0(c("inorganic", "organic"), "_gas")
-  sources <- c(sources_aq, sources_cr, sources_liq, sources_gas)
+  sources <- c(sources_aq, sources_cr, sources_gas, sources_liq)
   OBIGTdir <- system.file("extdata/OBIGT/", package="CHNOSZ")
   # need explicit "/" for Windows
-  sourcefiles <- paste0(OBIGTdir, "/", c(sources_aq, sources_cr, sources_liq, sources_gas), ".csv")
+  sourcefiles <- paste0(OBIGTdir, "/", c(sources_aq, sources_cr, sources_gas, sources_liq), ".csv")
   sourcefiles[!sources=="Berman_cr"] <- paste0(sourcefiles[!sources=="Berman_cr"], ".xz")
   datalist <- lapply(sourcefiles, read.csv, as.is=TRUE)
   obigt <- do.call(rbind, datalist)

Modified: pkg/CHNOSZ/inst/NEWS
===================================================================
--- pkg/CHNOSZ/inst/NEWS	2020-05-27 14:18:27 UTC (rev 524)
+++ pkg/CHNOSZ/inst/NEWS	2020-05-28 13:37:15 UTC (rev 525)
@@ -1,6 +1,11 @@
-CHANGES IN CHNOSZ 1.3.6-1 (2020-03-21)
+CHANGES IN CHNOSZ 1.3.6-3 (2020-05-28)
 --------------------------------------
 
+- Remove "methane" as the name of CH4(aq). Consequently, info("methane")
+  refers to the gas rather than aqueous species. This is consistent
+  with the behavior for the names of inorganic species, e.g. carbon
+  dioxide and oxygen.
+
 - Add demo/comproportionation.R: Gibbs energy of sulfur
   comproportionation, after Amend et al., 2020.
 

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/AkDi.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/AkDi.csv	2020-05-27 14:18:27 UTC (rev 524)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/AkDi.csv	2020-05-28 13:37:15 UTC (rev 525)
@@ -5,7 +5,7 @@
 N2,NA,N2,aq,AD03.1,NA,20.Feb.19,cal,NA,NA,NA,NA,NA,-11.538,14.6278,-0.032,NA,NA,NA,NA,NA
 NH3,NA,NH3,aq,AD03.1,NA,20.Feb.19,cal,NA,NA,NA,NA,NA,-4.7245,4.9782,-0.0955,NA,NA,NA,NA,NA
 H2,NA,H2,aq,AD03.1,NA,20.Feb.19,cal,NA,NA,NA,NA,NA,-8.4596,10.8301,0.309,NA,NA,NA,NA,NA
-methane,NA,CH4,aq,AD03.1,NA,20.Feb.19,cal,NA,NA,NA,NA,NA,-11.8462,14.8615,-0.1131,NA,NA,NA,NA,NA
+CH4,NA,CH4,aq,AD03.1,NA,20.Feb.19,cal,NA,NA,NA,NA,NA,-11.8462,14.8615,-0.1131,NA,NA,NA,NA,NA
 CO2,NA,CO2,aq,AD03.1,NA,20.Feb.19,cal,NA,NA,NA,NA,NA,-8.8321,11.2684,-0.085,NA,NA,NA,NA,NA
 benzene,NA,C6H6,aq,AD03.1,NA,20.Feb.19,cal,NA,NA,NA,NA,NA,-21.0084,22.934,-1.101,NA,NA,NA,NA,NA
 HCl,NA,HCl,aq,AD03.1,NA,20.Feb.19,cal,NA,NA,NA,NA,NA,11.642,-7.4244,-0.28,NA,NA,NA,NA,NA

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv	2020-05-27 14:18:27 UTC (rev 524)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv	2020-05-28 13:37:15 UTC (rev 525)
@@ -111,7 +111,7 @@
 "lactic acid",LACTIC-ACID,C3H6O3,aq,DEW17,NA,26.Sep.17,cal,-127800,-164000,49.8,66.7,69.38,14.8713,9.8758,-3.4427,-3.1873,42.8872,10.5521,-0.2572,0
 leucine,LEUCINE,C6H13NO2,aq,DEW17,NA,26.Sep.17,cal,-82000,-151070,51.5,95.1,107.57,22.2006,16.854,-9.2938,-3.4757,57.8483,16.3373,-0.4399,0
 Lu+3,Lu(+3),Lu+3,aq,DEW17,NA,26.Sep.17,cal,-159400,-167900,-63.1,-32.8,-45,-9.398,-1.3044,14.6401,-2.7251,9.5649,-9.716,2.4554,3
-methane,METHANE,CH4,aq,PS01.1,DEW17.101,26.Sep.17,cal,-8234,-21010,20.99,57.69,36,8.32,3.64,1.79,-2.93,40.9,6.45,-0.4,0
+CH4,,CH4,aq,PS01.1,DEW17.101,26.Sep.17,cal,-8234,-21010,20.99,57.69,36,8.32,3.64,1.79,-2.93,40.9,6.45,-0.4,0
 methanol,METHANOL,CH3OH,aq,DEW17,NA,26.Sep.17,cal,-42050,-58870,31.6,37.73,38.69,8.4,4.1,-0.24,-1.43,34.4,0.96,-0.15,0
 Mg(HCO3)+,Mg(HCO3)(+),Mg(HCO3)+,aq,DEW17,NA,26.Sep.17,cal,-250280,-275750,-5,59,25.9,6.8514,2.2401,2.9598,-2.8716,46.5246,8.9837,0.62742,1
 Mg(HSiO3)+,Mg(HSiO3)(+),Mg(HSiO3)+,aq,DEW17,NA,26.Sep.17,cal,-353025,-385700,-23.78,37.82,2.5,2.4433,-1.9569,6.4789,-2.6981,36.7319,4.6693,0.91182432,1

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/organic_aq.csv.xz
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/organic_aq.csv.xz	2020-05-27 14:18:27 UTC (rev 524)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/organic_aq.csv.xz	2020-05-28 13:37:15 UTC (rev 525)
@@ -1,223 +1,240 @@
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[TRUNCATED]

To get the complete diff run:
    svnlook diff /svnroot/chnosz -r 525


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