[CHNOSZ-commits] r403 - in pkg/CHNOSZ: . inst inst/extdata/OBIGT man tests/testthat vignettes

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Thu Feb 21 16:33:37 CET 2019


Author: jedick
Date: 2019-02-21 16:33:37 +0100 (Thu, 21 Feb 2019)
New Revision: 403

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/inst/NEWS
   pkg/CHNOSZ/inst/extdata/OBIGT/AkDi.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_gas.csv.xz
   pkg/CHNOSZ/inst/extdata/OBIGT/organic_cr.csv.xz
   pkg/CHNOSZ/inst/extdata/OBIGT/organic_gas.csv.xz
   pkg/CHNOSZ/inst/extdata/OBIGT/organic_liq.csv.xz
   pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
   pkg/CHNOSZ/man/eos.Rd
   pkg/CHNOSZ/man/objective.Rd
   pkg/CHNOSZ/man/subcrt.Rd
   pkg/CHNOSZ/man/thermo.Rd
   pkg/CHNOSZ/tests/testthat/test-eos.R
   pkg/CHNOSZ/tests/testthat/test-equilibrate.R
   pkg/CHNOSZ/tests/testthat/test-revisit.R
   pkg/CHNOSZ/tests/testthat/test-wjd.R
   pkg/CHNOSZ/vignettes/obigt.Rmd
   pkg/CHNOSZ/vignettes/obigt.bib
Log:
OBIGT/AkDi.csv: add more species


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2019-02-20 05:34:30 UTC (rev 402)
+++ pkg/CHNOSZ/DESCRIPTION	2019-02-21 15:33:37 UTC (rev 403)
@@ -1,6 +1,6 @@
-Date: 2019-02-20
+Date: 2019-02-21
 Package: CHNOSZ
-Version: 1.2.0-10
+Version: 1.2.0-11
 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/inst/NEWS
===================================================================
--- pkg/CHNOSZ/inst/NEWS	2019-02-20 05:34:30 UTC (rev 402)
+++ pkg/CHNOSZ/inst/NEWS	2019-02-21 15:33:37 UTC (rev 403)
@@ -1,4 +1,4 @@
-CHANGES IN CHNOSZ 1.2.0-10 (2019-02-20)
+CHANGES IN CHNOSZ 1.2.0-11 (2019-02-21)
 ---------------------------------------
 
 CRAN COMPLIANCE
@@ -32,9 +32,12 @@
 
 - Move H2AsO3- from OBIGT/SLOP98.csv to OBIGT/SUPCRT92.csv.
 
-- Add OBIGT/AkDi.csv as optional data file for species using
-  Akinfiev-Diamond model.
+- Add OBIGT/AkDi.csv as optional data file for aqueous species from
+  Akinfiev and Diamond, 2003 and Akinfiev and Plyasunov, 2014.
 
+- Add gaseous HF and HCl to as requirements for the Akinfiev-Diamond
+  model for dissolved gases.
+
 DOCUMENTATION
 
 - In demo/NaCl.R, indicate region not considered by Shock et al., 1992

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/AkDi.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/AkDi.csv	2019-02-20 05:34:30 UTC (rev 402)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/AkDi.csv	2019-02-21 15:33:37 UTC (rev 403)
@@ -1,11 +1,23 @@
 name,abbrv,formula,state,ref1,ref2,date,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
-Ar,NA,Ar,aq,AD03,NA,20.Feb.19,NA,NA,NA,NA,NA,-8.5139,11.921,0.0733,NA,NA,NA,NA,NA
-H2S,NA,H2S,aq,AD03,NA,20.Feb.19,NA,NA,NA,NA,NA,-13.4046,13.8582,-0.2029,NA,NA,NA,NA,NA
-O2,NA,O2,aq,AD03,NA,20.Feb.19,NA,NA,NA,NA,NA,-9.754,12.9411,0.026,NA,NA,NA,NA,NA
-N2,NA,N2,aq,AD03,NA,20.Feb.19,NA,NA,NA,NA,NA,-11.538,14.6278,-0.032,NA,NA,NA,NA,NA
-NH3,NA,NH3,aq,AD03,NA,20.Feb.19,NA,NA,NA,NA,NA,-4.7245,4.9782,-0.0955,NA,NA,NA,NA,NA
-H2,NA,H2,aq,AD03,NA,20.Feb.19,NA,NA,NA,NA,NA,-8.4596,10.8301,0.309,NA,NA,NA,NA,NA
-methane,NA,CH4,aq,AD03,NA,20.Feb.19,NA,NA,NA,NA,NA,-11.8462,14.8615,-0.1131,NA,NA,NA,NA,NA
-CO2,NA,CO2,aq,AD03,NA,20.Feb.19,NA,NA,NA,NA,NA,-8.8321,11.2684,-0.085,NA,NA,NA,NA,NA
-benzene,NA,C6H6,aq,AD03,NA,20.Feb.19,NA,NA,NA,NA,NA,-21.0084,22.934,-1.101,NA,NA,NA,NA,NA
-HCl,NA,HCl,aq,AD03,NA,20.Feb.19,NA,NA,NA,NA,NA,11.642,-7.4244,-0.28,NA,NA,NA,NA,NA
+Ar,NA,Ar,aq,AD03.1,NA,20.Feb.19,NA,NA,NA,NA,NA,-8.5139,11.921,0.0733,NA,NA,NA,NA,NA
+H2S,NA,H2S,aq,AD03.1,NA,20.Feb.19,NA,NA,NA,NA,NA,-13.4046,13.8582,-0.2029,NA,NA,NA,NA,NA
+O2,NA,O2,aq,AD03.1,NA,20.Feb.19,NA,NA,NA,NA,NA,-9.754,12.9411,0.026,NA,NA,NA,NA,NA
+N2,NA,N2,aq,AD03.1,NA,20.Feb.19,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,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,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,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,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,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,NA,NA,NA,NA,NA,11.642,-7.4244,-0.28,NA,NA,NA,NA,NA
+Ne,NA,Ne,aq,AD03.2,NA,21.Feb.19,4565,NA,16.74,NA,20.4,1.0014,4.7976,0.5084,NA,NA,NA,NA,NA
+ethylene,NA,C2H4,aq,AD03.2,NA,21.Feb.19,19450,NA,28.7,NA,45.5,-16.8037,18.846,-0.4499,NA,NA,NA,NA,NA
+ethane,NA,C2H6,aq,AD03.2,NA,21.Feb.19,-4141,NA,26.75,NA,51.2,-16.3482,20.0628,-0.6091,NA,NA,NA,NA,NA
+propane,NA,C3H8,aq,AD03.2,NA,21.Feb.19,-2021,NA,33.49,NA,67,-25.3879,28.2616,-1.1471,NA,NA,NA,NA,NA
+butane,NA,C4H10,aq,AD03.2,NA,21.Feb.19,99,NA,39.66,NA,82.8,-33.8492,36.1457,-1.6849,NA,NA,NA,NA,NA
+benzene,NA,C6H6,aq,AD03.2,NA,21.Feb.19,32000,NA,35.62,NA,83.5,-39.109,37.5421,-1.9046,NA,NA,NA,NA,NA
+H3BO3,NA,H3BO3,aq,AD03.2,NA,21.Feb.19,-231540,NA,38.79,NA,39.6,-3.5423,3.4693,-1.085,NA,NA,NA,NA,NA
+HF,NA,HF,aq,AD03.2,NA,21.Feb.19,-71662,NA,22.5,NA,12.5,3.0888,-3.5714,0.1008,NA,NA,NA,NA,NA
+SO2,NA,SO2,aq,AD03.2,NA,21.Feb.19,-71980,NA,38.7,NA,38.5,-14.5223,14.3512,-0.4295,NA,NA,NA,NA,NA
+B(OH)3,NA,B(OH)3,aq,AP14,NA,22.Feb.19,NA,NA,NA,NA,NA,-4.2561,4.0194,-1.057,NA,NA,NA,NA,NA
+Si(OH)4,NA,Si(OH)4,aq,AP14,NA,22.Feb.19,NA,NA,NA,NA,NA,0.9285,-0.9409,-1.8933,NA,NA,NA,NA,NA
+As(OH)3,NA,As(OH)3,aq,AP14,NA,22.Feb.19,NA,NA,NA,NA,NA,-9.903,7.6818,-1.23,NA,NA,NA,NA,NA

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_gas.csv.xz
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_gas.csv.xz	2019-02-20 05:34:30 UTC (rev 402)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_gas.csv.xz	2019-02-21 15:33:37 UTC (rev 403)
@@ -1,5 +1,7 @@
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Modified: pkg/CHNOSZ/inst/extdata/OBIGT/organic_cr.csv.xz
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/organic_cr.csv.xz	2019-02-20 05:34:30 UTC (rev 402)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/organic_cr.csv.xz	2019-02-21 15:33:37 UTC (rev 403)
@@ -1,116 +1,107 @@
-ý7zXZ  æÖ´F !   t/å£àÖL41] 7Iýúb‹¿ñ9²¶Ë¦¨•TB;qý"½qù¦cL;ù"ß“<²ëbï¨gò;ø¥Kä‡¥Šfœ‘1Æw?oz†ÆCþ­aì]IØŽ¨Ý5i‡Il:€i¬§)ý¦&À…&#y°}
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[TRUNCATED]

To get the complete diff run:
    svnlook diff /svnroot/chnosz -r 403


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