[CHNOSZ-commits] r397 - in pkg/CHNOSZ: . R demo inst inst/extdata/OBIGT man vignettes

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Sun Feb 17 22:43:50 CET 2019 

Author: jedick
Date: 2019-02-17 22:43:50 +0100 (Sun, 17 Feb 2019)
New Revision: 397

Added:
   pkg/CHNOSZ/inst/extdata/OBIGT/AS04.csv
Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/R/util.data.R
   pkg/CHNOSZ/demo/go-IU.R
   pkg/CHNOSZ/demo/sources.R
   pkg/CHNOSZ/inst/NEWS
   pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/SUPCRT92.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv.xz
   pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
   pkg/CHNOSZ/man/diagram.Rd
   pkg/CHNOSZ/vignettes/anintro.Rmd
   pkg/CHNOSZ/vignettes/eos-regress.Rmd
   pkg/CHNOSZ/vignettes/obigt.Rmd
   pkg/CHNOSZ/vignettes/vig.bib
Log:
data: move SiO2(aq) to OBIGT/AS04.csv


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2019-02-15 03:27:44 UTC (rev 396)
+++ pkg/CHNOSZ/DESCRIPTION	2019-02-17 21:43:50 UTC (rev 397)
@@ -1,6 +1,6 @@
-Date: 2019-02-15
+Date: 2019-02-18
 Package: CHNOSZ
-Version: 1.2.0-3
+Version: 1.2.0-4
 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/util.data.R
===================================================================
--- pkg/CHNOSZ/R/util.data.R	2019-02-15 03:27:44 UTC (rev 396)
+++ pkg/CHNOSZ/R/util.data.R	2019-02-17 21:43:50 UTC (rev 397)
@@ -264,6 +264,7 @@
     else if(what=="SLOP98") tdata <- read.csv(system.file("extdata/OBIGT/SLOP98.csv", package="CHNOSZ"), as.is=TRUE)
     else if(what=="SUPCRT92") tdata <- read.csv(system.file("extdata/OBIGT/SUPCRT92.csv", package="CHNOSZ"), as.is=TRUE)
     else if(what=="OldAA") tdata <- read.csv(system.file("extdata/OBIGT/OldAA.csv", package="CHNOSZ"), as.is=TRUE)
+    else if(what=="AS04") tdata <- read.csv(system.file("extdata/OBIGT/AS04.csv", package="CHNOSZ"), as.is=TRUE)
     ntot <- nrow(tdata)
     # where to keep the results
     DCp <- DV <- DG <- rep(NA,ntot)

Modified: pkg/CHNOSZ/demo/go-IU.R
===================================================================
--- pkg/CHNOSZ/demo/go-IU.R	2019-02-15 03:27:44 UTC (rev 396)
+++ pkg/CHNOSZ/demo/go-IU.R	2019-02-17 21:43:50 UTC (rev 397)
@@ -10,17 +10,16 @@
 ###########
 ## experimental data from Table 1 of Hemley et al., 1980
 # doi:10.2113/gsecongeo.75.2.210
-xT <- c(200, 200, 200, 200, 250, 250, 300, 300, 300, 300)
-xlogaSiO2 <- -c(2.54, 2.59, 2.65, 2.77, 2.21, 2.32, 1.90, 1.95, 1.94, 1.90)
+xT <- c(200, 200, 200, 200, 250, 250, 265, 300, 300, 300, 300)
+xlogaSiO2 <- -c(2.54, 2.59, 2.65, 2.77, 2.21, 2.32, 2.12, 1.90, 1.95, 1.94, 1.90)
 ## set up basis species so that axis.label shows activity of SiO2
 basis(c("Al2O3","SiO2", "H2O", "O2"))
 T <- 125:350
 thermo.plot.new(xlim=range(T), ylim=c(-3.5, -1.5), xlab = axis.label("T"), ylab=axis.label("SiO2"))
 points(xT, xlogaSiO2)
 basis(delete=TRUE)
-## first calculation: after SUPCRT92 and SLOP98
+## first calculation: as in SUPCRT92
 add.obigt("SUPCRT92") # gets kaolinite and boehmite from HDNB78
-add.obigt("SLOP98") # SiO2(aq) from SHS89
 r1 <- subcrt(c("boehmite", "H2O", "SiO2", "kaolinite"), c(-1, -0.5, -1, 0.5), T=T, P=1000, exceed.Ttr = TRUE) 
 # we need exceed.Ttr = TRUE because the T limit for boehmite is 500 K (Helgeson et al., 1978)
 ## second calculation: CHNOSZ default
@@ -29,15 +28,19 @@
 # SiO2 from Apps and Spycher, 2004
 reset()
 r2 <- subcrt(c("boehmite", "H2O", "SiO2", "kaolinite"), c(-1, -0.5, -1, 0.5), T=T, P=1000, exceed.Ttr = TRUE) 
+## third calculation: get SiO2(aq) from SHS89
+add.obigt("AS04")
+r3 <- subcrt(c("boehmite", "H2O", "SiO2", "kaolinite"), c(-1, -0.5, -1, 0.5), T=T, P=1000, exceed.Ttr = TRUE) 
 ## log activity of SiO2 is -ve logK
 lines(T, -r1$out$logK)
 lines(T, -r2$out$logK, col="red")
+lines(T, -r3$out$logK, col="red", lty = 2)
 ## add points calculated using the SUPCRTBL package
 points(seq(125, 350, 25), -c(3.489, 3.217, 2.967, 2.734, 2.517, 2.314, 2.124, 1.946, 1.781, 1.628), pch=4, col="red")
 ## add legend and title
-legend("topleft", lty=c(0, 1, 0, 1), pch=c(1, NA, 4, NA),
-       col=c("black", "black", "red", "red"), bty="n", cex=0.9,
-       legend=c("Hemley et al., 1980", "SUPCRT92/SLOP98", "SUPCRTBL", "CHNOSZ"))
+legend("bottomright", lty=c(0, 0, 1, 1, 2), pch=c(1, 4, NA, NA, NA),
+       col=c("black", "red", "black", "red", "red"), bty="n", cex=0.9,
+       legend=c("Hemley et al., 1980", "SUPCRTBL", "SUPCRT92", "CHNOSZ (default)", 'add.obigt("AS04")'))
 mtitle(c("Kaolinite - Boehmite", "After Zhu and Lu, 2009 Fig. A1"), cex=0.95)
 # Zhu and Lu, 2009: doi:10.1016/j.gca.2009.03.015
 # Helgeson et al., 1978 (HDNB78): http://www.worldcat.org/oclc/13594862
@@ -70,8 +73,8 @@
 ## add points calculated using the SUPCRTBL package
 points(seq(25, 250, 25), c(-17.829, -16.523, -15.402, -14.425, -13.568, -12.815, -12.154, -11.581, -11.094, -10.699), pch=4, col="red")
 ## add legend and title
-legend("topleft", lty=c(0, 1, 0, 2), pch=c(1, NA, 4, NA), col=c("black", "red", "red", "red"),
-       bty="n", cex=0.9, legend=c("Ben\u00e9z\u00e9th et al., 2007", "CHNOSZ", "SUPCRTBL", "Cp(dawsonite) = 0"))
+legend("bottomright", lty=c(0, 0, 1, 2), pch=c(1, 4, NA, NA), col=c("black", "red", "red", "red"),
+       bty="n", cex=0.9, legend=c("Ben\u00e9z\u00e9th et al., 2007", "SUPCRTBL", "CHNOSZ", 'mod.obigt("dawsonite", Cp = 0)'))
 mtitle(c("Dawsonite - aqueous species", "After Zimmer et al., 2016 Fig. 2"), cex=0.95)
 # doi:10.1016/j.cageo.2016.02.013
 

Modified: pkg/CHNOSZ/demo/sources.R
===================================================================
--- pkg/CHNOSZ/demo/sources.R	2019-02-15 03:27:44 UTC (rev 396)
+++ pkg/CHNOSZ/demo/sources.R	2019-02-17 21:43:50 UTC (rev 397)
@@ -19,8 +19,11 @@
 tdata <- read.csv(system.file("extdata/OBIGT/OldAA.csv", package="CHNOSZ"), as.is=TRUE)
 os7 <- gsub("\ .*", "", tdata$ref1)
 os8 <- gsub("\ .*", "", tdata$ref2)
+tdata <- read.csv(system.file("extdata/OBIGT/AS04.csv", package="CHNOSZ"), as.is=TRUE)
+os9 <- gsub("\ .*", "", tdata$ref1)
+os10 <- gsub("\ .*", "", tdata$ref2)
 # all of the thermodynamic data sources - some of them might be NA
-obigt.source <- unique(c(ps1, ps2, os1, os2, os3, os4, os5, os6, os7, os8))
+obigt.source <- unique(c(ps1, ps2, os1, os2, os3, os4, os5, os6, os7, os8, os9, os10))
 obigt.source <- obigt.source[!is.na(obigt.source)]
 # these all produce character(0) if the sources are all accounted for
 print("missing these sources for thermodynamic properties:")

Modified: pkg/CHNOSZ/inst/NEWS
===================================================================
--- pkg/CHNOSZ/inst/NEWS	2019-02-15 03:27:44 UTC (rev 396)
+++ pkg/CHNOSZ/inst/NEWS	2019-02-17 21:43:50 UTC (rev 397)
@@ -1,4 +1,4 @@
-CHANGES IN CHNOSZ 1.2.0-2 (2019-02-15)
+CHANGES IN CHNOSZ 1.2.0-4 (2019-02-18)
 --------------------------------------
 
 CRAN COMPLIANCE
@@ -18,6 +18,10 @@
 - Add retrieve() to retrieve all the species with given elements. Thanks
   to Evgeniy Bastrakov for the suggestion.
 
+THERMODYNAMIC DATA
+
+- Move SiO2(aq) and H2AsO3- from SLOP98.csv to SUPCRT92.csv.
+
 CHANGES IN CHNOSZ 1.2.0 (2019-02-09)
 ------------------------------------
 

Added: pkg/CHNOSZ/inst/extdata/OBIGT/AS04.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/AS04.csv	                        (rev 0)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/AS04.csv	2019-02-17 21:43:50 UTC (rev 397)
@@ -0,0 +1,3 @@
+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
+SiO2,NA,SiO2,aq,AS04,NA,08.Feb.19,-199540,-212179,11.128325,-22.324515,15.575422,1.9,1.7,20,-2.7,32.221331,-25.288582,0.342671,0
+HSiO3-,HSiO3-,HSiO3-,aq,"SSH97.2 [S98]",CHNOSZ.8,08.Feb.19,-243151,-276276,-1.871675,-21,5,2.9735,-0.5158,5.9467,-2.7575,8.1489,-7.3123,1.5511,-1

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv	2019-02-15 03:27:44 UTC (rev 396)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv	2019-02-17 21:43:50 UTC (rev 397)
@@ -8,15 +8,12 @@
 Au+3,Au+3,Au+3,aq,"SSWS97.2 [S98]",SH88.1,13.Nov.97,103600,97800,-54.8,-8.2,-31.4,-1.7167,-11.9654,10.4352,-2.2843,23.5775,-4.7048,2.4115,3
 Au(Ac),NA,AuCH3COO,aq,"SK93.1 [S98]",NA,10.Sep.92,-49870,-68310,48,56.1,61.8,10.213,17.1576,-0.9969,-3.4882,38.7432,8.3843,-0.03,0
 Au(Ac)2-,NA,Au(CH3COO)2-,aq,"SK93.1 [S98]",NA,10.Sep.92,-138240,-186750,61.3,132.8,118.3,18.1917,36.6392,-8.6534,-4.2936,90.461,24.0193,0.701,-1
-H2AsO3-,H2AsO3-,H2AsO3-,aq,"SH88.2 [S92]",NA,3.Jul.87,-140330,-170840,26.4,-2.9,26.4,5.7934,6.3646,3.2485,-3.0421,15.8032,-3.6253,1.2305,-1
 AsO4-3,AsO4-3,AsO4-3,aq,"SSWS97.3 [S98]",NA,11.Nov.97,-154970,-212270,-38.9,-116.1,-18.7,1.0308,-5.2609,7.8091,-2.5614,-12.1352,-26.6841,5.399,-3
 HAsO4-2,HAsO4-2,HAsO4-2,aq,"SSWS97.3 [S98]",NA,11.Nov.97,-170790,-216620,-0.4,-47.5,11.3,4.3994,2.9611,4.5853,-2.9013,7.9908,-12.7102,3.2197,-2
 H2AsO4-,H2AsO4-,H2AsO4-,aq,"SSWS97.3 [S98]",NA,11.Nov.97,-180010,-217390,28,-0.6,33.4,6.7429,8.6835,2.3351,-3.1379,16.9206,-3.1567,1.2055,-1
 H3AsO4,H3AsO4,H3AsO4,aq,"SSWS97.3 [S98]",NA,11.Nov.97,-183100,-215700,44,25.8,45.9,7.9357,11.5925,1.199,-3.2581,18.2805,2.2209,-0.3263,0
 AsO2-,AsO2-,AsO2-,aq,"SSWS97.3 [S98]",NA,11.Nov.97,-83650,-102540,9.7,-28,6.9,3.2101,0.0554,5.7305,-2.7812,3.4104,-8.7381,1.482,-1
 HAsO2,HAsO2,HAsO2,aq,"SSWS97.3 [S98]",NA,11.Nov.97,-96240,-109110,30.1,2.9,28.3,5.5984,5.8913,3.428,-3.0224,6.799,-2.4438,-0.1158,0
-SiO2,NA,SiO2,aq,"SHS89.1 [S92]",NA,13.Jan.89,-199190,-209775,18,-76.1,16.1,1.9,1.7,20,-2.7,29.1,-51.2,0.1291,0
-HSiO3-,HSiO3-,HSiO3-,aq,"SSH97 [S98]",NA,18.Sep.97,-242801,-273872,5,-21,5,2.9735,-0.5158,5.9467,-2.7575,8.1489,-7.3123,1.5511,-1
 AlO2-,AlO2-,AlO2-1,aq,"SSWS97.4 [S98]",NA,07.Nov.97,-198693,-222125,-7.22,-11.9,10,3.7221,3.9954,-1.5879,-2.9441,15.2391,-5.4585,1.7418,-1
 Al+3,Al+3,Al+3,aq,"SSWS97.4 [S98]",NA,07.Nov.97,-115609,-126834,-77.7,-32.5,-44.4,-3.3802,-17.0071,14.5185,-2.0758,10.7,-8.06,2.753,3
 AlOH+2,AlOH+2,AlOH+2,aq,"SSWS97.4 [S98]",NA,13.Nov.97,-165475,-183300,-44.2,13.2,-2.2,2.0469,-2.7813,6.8376,-2.6639,29.7923,-0.3457,1.7247,2

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/SUPCRT92.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/SUPCRT92.csv	2019-02-15 03:27:44 UTC (rev 396)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/SUPCRT92.csv	2019-02-17 21:43:50 UTC (rev 397)
@@ -178,6 +178,7 @@
 stilbite,Stb,NaCa2(Al5Si13)O36*14H2O,cr,"HDNB78 [S92]",NA,5.May.78,NA,NA,399.3,NA,649.91,390.55,137.68,-49.84,0,0,0,0,848
 stilbite,Stb,NaCa2(Al5Si13)O36*14H2O,cr2,"HDNB78 [S92]",CHNOSZ.1,5.May.78,-11.741,NA,395.63,NA,649.91,400.12,118.9,-41.74,0,0,0,0,1000
 talc,Tcl,Mg3Si4O10(OH)2,cr,"HDNB78 [S92]",NA,5.May.78,-1320188,-1410920,62.34,NA,136.25,82.482,41.614,-13.342,0,0,0,0,800
+H2AsO3-,H2AsO3-,H2AsO3-,aq,"SH88.2 [S92]",NA,3.Jul.87,-140330,-170840,26.4,-2.9,26.4,5.7934,6.3646,3.2485,-3.0421,15.8032,-3.6253,1.2305,-1
 tremolite,Tr,(Ca2Mg5)Si8O22(OH)2,cr,"HDNB78 [S92]",SPRONS92.2,15.Mar.90,-2770245,-2944038,131.19,NA,272.92,188.222,57.294,-44.822,0,0,0,0,800
 wairakite,Wai,Ca(Al2Si4)O12*2H2O,cr,"HDNB78 [S92]",SPRONS92.2,15.Mar.90,-1477432,-1579333,105.1,NA,186.87,100.4,44.47,-16.43,0,0,0,0,1000
 wollastonite,Wo,CaSiO3,cr,"HDNB78 [S92]",SPRONS92.2,15.Mar.90,-369225,-389590,19.6,NA,39.93,26.64,3.6,-6.52,0,0,0,0,1400

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv.xz
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv.xz	2019-02-15 03:27:44 UTC (rev 396)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv.xz	2019-02-17 21:43:50 UTC (rev 397)
@@ -1,4 +1,4 @@
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+ý7zXZ  æÖ´F !   t/å£áß#] 7Iýúb‹¿ñ9²¶Ë¦¨•TB;qý"½qù¦cL;ù"ß“<²ëbï¨gò;ø¥Kä‡¥Šfœ‘1Æw?oz†ÆCþ­aì]IØŽ¨Ý5i†÷“š§mgàöYã¨b[*·Ïâ\%©°g͐]:å
 ðDÁŒ¨Nâªg5qàêZ«Ì!^Kþ\1,“»ßÂ"±æCç
 L4›„)Gìúɯ¦mL’ø¾ðÒUVÉäôCŸC¤‚ÍÚMwÄNe œ%EBs…3_HͪK7O"L»Ù!+6Ë:lµ`³pŸÈþ…þ}²ÍõÞašo"æv¢9AÆ÷~…I}¾¢‰ÞÏÞ.Q–’äÏ/gc+˜ñf$E»)ÉLaՍ|«!«×RŠ_T".ƱãÆ« LVšêYÈjWÀ¢Ð…£Ž‹pë3?7¡t¡
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-ËDVXAR
[TRUNCATED]

To get the complete diff run:
    svnlook diff /svnroot/chnosz -r 397

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