[CHNOSZ-commits] r381 - in pkg/CHNOSZ: . data inst inst/extdata/OBIGT inst/extdata/thermo man man/macros tests/testthat

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Wed Feb 6 07:35:10 CET 2019


Author: jedick
Date: 2019-02-06 07:35:06 +0100 (Wed, 06 Feb 2019)
New Revision: 381

Added:
   pkg/CHNOSZ/inst/extdata/thermo/SK95.csv
   pkg/CHNOSZ/tests/testthat/test-recalculate.R
Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/data/refs.csv
   pkg/CHNOSZ/inst/NEWS
   pkg/CHNOSZ/inst/extdata/OBIGT/organic_aq.csv.xz
   pkg/CHNOSZ/man/extdata.Rd
   pkg/CHNOSZ/man/macros/macros.Rd
Log:
add test of recalculated GHS of alanate and glycinate complexes


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2019-02-03 03:23:56 UTC (rev 380)
+++ pkg/CHNOSZ/DESCRIPTION	2019-02-06 06:35:06 UTC (rev 381)
@@ -1,6 +1,6 @@
-Date: 2019-02-03
+Date: 2019-02-06
 Package: CHNOSZ
-Version: 1.1.3-88
+Version: 1.1.3-89
 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/data/refs.csv
===================================================================
--- pkg/CHNOSZ/data/refs.csv	2019-02-03 03:23:56 UTC (rev 380)
+++ pkg/CHNOSZ/data/refs.csv	2019-02-06 06:35:06 UTC (rev 381)
@@ -56,10 +56,11 @@
 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 GHS",http://pubs.er.usgs.gov/publication/b2131
 SK95,"E. L. Shock and C. M. Koretsky",1995,"Geochim. Cosmochim. Acta 59, 1497-1532","metal-organic acid complexes",https://doi.org/10.1016/0016-7037(95)00058-8
-SK95.1,"E. L. Shock and C. M. Koretsky",1995,"Geochim. Cosmochim. Acta 59, 1497-1532","alanate, glycinate and their complexes not included in later slop files.",https://doi.org/10.1016/0016-7037(95)00058-8
+SK95.1,"E. L. Shock and C. M. Koretsky",1995,"Geochim. Cosmochim. Acta 59, 1497-1532","alanate, glycinate and their complexes with metals. Values are taken from slop98.dat, which notes corrected values for some species.",https://doi.org/10.1016/0016-7037(95)00058-8
 Sho95,"E. L. Shock",1995,"Am. J. Sci. 295, 496-580","carboxylic acids",https://doi.org/10.2475/ajs.295.5.496
 DPS+96,"I. Diakonov, G. Pokrovski et al.",1996,"Geochim. Cosmochim. Acta 60, 197-211",NaAl(OH)<sub>4</sub>,http://dx.doi.org/10.1016/0016-7037(95)00403-3
 AH97b,"J. P. Amend and H. C. Helgeson",1997,"J. Chem. Soc., Faraday Trans. 93, 1927-1941","amino acids GHS",https://doi.org/10.1039/A608126F
+AH97b.1,"J. P. Amend and H. C. Helgeson",1997,"J. Chem. Soc., Faraday Trans. 93, 1927-1941","alanate and glycinate GHS",https://doi.org/10.1039/A608126F
 DSM+97,"J. D. Dale, E. L. Shock et al.",1997,"Geochim. Cosmochim. Acta 61, 4017-4024",alkylphenols,https://doi.org/10.1016/S0016-7037(97)00212-3
 DSM+97.1,"J. D. Dale, E. L. Shock et al.",1997,"Geochim. Cosmochim. Acta 61, 4017-4024","phenol, and cresol isomers",https://doi.org/10.1016/S0016-7037(97)00212-3
 DSM+97.2,"J. D. Dale, E. L. Shock et al.",1997,"Geochim. Cosmochim. Acta 61, 4017-4024","dimethylphenol isomers",https://doi.org/10.1016/S0016-7037(97)00212-3
@@ -162,8 +163,7 @@
 ZZL+16.2,"K. Zimmer et al.",2016,"Comp. Geosci. 90, 97-111","Cp parameters listed in spronsbl.dat",https://doi.org/10.1016/j.cageo.2016.02.013
 ZZL+16.3,"K. Zimmer et al.",2016,"Comp. Geosci. 90, 97-111","dawsonite GHS",https://doi.org/10.1016/j.cageo.2016.02.013
 CHNOSZ.1,"J. M. Dick",2017,"CHNOSZ package documentation","GHS (T<sub>r</sub>) of the phase that is stable at 298.15 K was combined with H<sub>tr</sub> and the Cp coefficients to calculate the metastable GHS (T<sub>r</sub>) of the phases that are stable at higher temperatures.",http://chnosz.net
-CHNOSZ.2,"J. M. Dick",2017,"CHNOSZ package documentation","alanate and glycinate: GHS as used by @DLH06",http://chnosz.net
-CHNOSZ.3,"J. M. Dick",2017,"CHNOSZ package documentation","metal-amino acid complexes: GHS were recalculated by adding the differences between values from @AH97b and @DLH06 for alanate or glycinate to the properties of the complexes reported by @SK95.",http://chnosz.net
+CHNOSZ.3,"J. M. Dick",2017,"CHNOSZ package documentation","metal-amino acid complexes: GHS were recalculated by adding the differences between values from @SK95 and @AH97b for alanate or glycinate to the properties of the complexes reported by @SK95.",http://chnosz.net
 CHNOSZ.5,"J. M. Dick",2017,"CHNOSZ package documentation","AuCl4- renamed to AuCl4-3",http://chnosz.net
 CHNOSZ.6,"J. M. Dick",2017,"CHNOSZ package documentation","dipeptides not included in slop files after slop98.dat",http://chnosz.net
 CHNOSZ.7,"J. M. Dick",2017,"CHNOSZ package documentation","charge of NpO2(Oxal), La(Succ)+, NH4(Succ)-, and NpO2(Succ) as listed by @PSK99",http://chnosz.net

Modified: pkg/CHNOSZ/inst/NEWS
===================================================================
--- pkg/CHNOSZ/inst/NEWS	2019-02-03 03:23:56 UTC (rev 380)
+++ pkg/CHNOSZ/inst/NEWS	2019-02-06 06:35:06 UTC (rev 381)
@@ -1,4 +1,4 @@
-CHANGES IN CHNOSZ 1.1.3-87 (2019-02-02)
+CHANGES IN CHNOSZ 1.1.3-89 (2019-02-06)
 ---------------------------------------
 
 BUG FIXES
@@ -163,6 +163,9 @@
 
 - Move SUPCRTBL updates into default database.
 
+- Add test-recalculate.R to check that some recalculated values are
+  correctly entered in OBIGT.
+
 DIAGRAMS
 
 - Lines in 1-D diagram()s can optionally be drawn as splines using the

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/organic_aq.csv.xz
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/organic_aq.csv.xz	2019-02-03 03:23:56 UTC (rev 380)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/organic_aq.csv.xz	2019-02-06 06:35:06 UTC (rev 381)
@@ -1,4 +1,4 @@
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[TRUNCATED]

To get the complete diff run:
    svnlook diff /svnroot/chnosz -r 381


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