[CHNOSZ-commits] r376 - in pkg/CHNOSZ: . R data demo inst inst/extdata/OBIGT man tests/testthat vignettes
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Mon Jan 28 09:53:04 CET 2019
Author: jedick
Date: 2019-01-28 09:53:03 +0100 (Mon, 28 Jan 2019)
New Revision: 376
Removed:
pkg/CHNOSZ/inst/extdata/OBIGT/SUPCRTBL.csv
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/R/info.R
pkg/CHNOSZ/R/util.data.R
pkg/CHNOSZ/data/refs.csv
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/inorganic_aq.csv.xz
pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv.xz
pkg/CHNOSZ/inst/extdata/OBIGT/organic_aq.csv.xz
pkg/CHNOSZ/man/util.data.Rd
pkg/CHNOSZ/tests/testthat/test-info.R
pkg/CHNOSZ/tests/testthat/test-util.data.R
pkg/CHNOSZ/vignettes/anintro.Rmd
pkg/CHNOSZ/vignettes/eos-regress.Rmd
pkg/CHNOSZ/vignettes/obigt.Rmd
pkg/CHNOSZ/vignettes/obigt.bib
pkg/CHNOSZ/vignettes/vig.bib
Log:
move SUPCRTBL updates into default database
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2019-01-27 16:54:58 UTC (rev 375)
+++ pkg/CHNOSZ/DESCRIPTION 2019-01-28 08:53:03 UTC (rev 376)
@@ -1,6 +1,6 @@
-Date: 2019-01-27
+Date: 2019-01-28
Package: CHNOSZ
-Version: 1.1.3-83
+Version: 1.1.3-84
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/info.R
===================================================================
--- pkg/CHNOSZ/R/info.R 2019-01-27 16:54:58 UTC (rev 375)
+++ pkg/CHNOSZ/R/info.R 2019-01-28 08:53:03 UTC (rev 376)
@@ -243,7 +243,7 @@
}
# if we got here there were no approximate matches
# 20190127 look for the species in optional data files
- for(opt in c("SUPCRTBL", "SUPCRT92")) {
+ for(opt in c("SLOP98", "SUPCRT92")) {
optdat <- read.csv(system.file(paste0("extdata/OBIGT/", opt, ".csv"), package="CHNOSZ"), as.is=TRUE)
if(species %in% optdat$name) {
message('info.approx: ', species, ' is in an optional database; use add.obigt("', opt, '", "', species, '") to load it')
Modified: pkg/CHNOSZ/R/util.data.R
===================================================================
--- pkg/CHNOSZ/R/util.data.R 2019-01-27 16:54:58 UTC (rev 375)
+++ pkg/CHNOSZ/R/util.data.R 2019-01-28 08:53:03 UTC (rev 376)
@@ -261,7 +261,7 @@
# looking at thermo$obigt
if(what=="OBIGT") tdata <- get("thermo")$obigt
else if(what=="DEW") tdata <- read.csv(system.file("extdata/OBIGT/DEW_aq.csv", package="CHNOSZ"), as.is=TRUE)
- else if(what=="SUPCRTBL") tdata <- read.csv(system.file("extdata/OBIGT/SUPCRTBL.csv", package="CHNOSZ"), as.is=TRUE)
+ else if(what=="SLOP98") tdata <- read.csv(system.file("extdata/OBIGT/SLOP98.csv", package="CHNOSZ"), as.is=TRUE)
else if(what=="SUPCRT92") tdata <- read.csv(system.file("extdata/OBIGT/SUPCRT92.csv", package="CHNOSZ"), as.is=TRUE)
ntot <- nrow(tdata)
# where to keep the results
@@ -294,7 +294,7 @@
out <- checkfun("OBIGT")
# check optional data
out <- rbind(out, checkfun("DEW"))
- out <- rbind(out, checkfun("SUPCRTBL"))
+ out <- rbind(out, checkfun("SLOP98"))
out <- rbind(out, checkfun("SUPCRT92"))
# set differences within a tolerance to NA
out$DCp[abs(out$DCp) < 1] <- NA
@@ -369,12 +369,12 @@
# optional data
dat <- read.csv(system.file("extdata/OBIGT/DEW_aq.csv", package="CHNOSZ"), as.is=TRUE)
DEW <- cbind(source="DEW", dat)
- dat <- read.csv(system.file("extdata/OBIGT/SUPCRTBL.csv", package="CHNOSZ"), as.is=TRUE)
- SUPCRTBL <- cbind(source="SUPCRTBL", dat)
+ dat <- read.csv(system.file("extdata/OBIGT/SLOP98.csv", package="CHNOSZ"), as.is=TRUE)
+ SLOP98 <- cbind(source="SLOP98", dat)
dat <- read.csv(system.file("extdata/OBIGT/SUPCRT92.csv", package="CHNOSZ"), as.is=TRUE)
SUPCRT92 <- cbind(source="SUPCRT92", dat)
# put it all together
- out <- rbind(OBIGT, DEW, SUPCRTBL, SUPCRT92)
+ out <- rbind(OBIGT, DEW, SLOP98, SUPCRT92)
# quote columns 2 (name) and 3 (abbrv) because they have commas for some entries
if(!is.null(file)) write.csv(out, file, row.names=FALSE, quote=c(2, 3))
else(return(out))
Modified: pkg/CHNOSZ/data/refs.csv
===================================================================
--- pkg/CHNOSZ/data/refs.csv 2019-01-27 16:54:58 UTC (rev 375)
+++ pkg/CHNOSZ/data/refs.csv 2019-01-28 08:53:03 UTC (rev 376)
@@ -26,7 +26,9 @@
RA87,"E. J. Reardon and D. K. Armstrong",1987,"Geochim. Cosmochim. Acta 51, 63-72","celestite GHS",https://doi.org/10.1016/0016-7037(87)90007-X
Ber88,"R. G. Berman",1988,"J. Petrol. 29, 445-522",minerals,https://doi.org/10.1093/petrology/29.2.445
SH88,"E. L. Shock and H. C. Helgeson",1988,"Geochim. Cosmochim. Acta 52, 2009-2036","ionic species",https://doi.org/10.1016/0016-7037(88)90181-0
+SH88.1,"E. L. Shock and H. C. Helgeson",1988,"Geochim. Cosmochim. Acta 52, 2009-2036","H<sub>2</sub>AsO<sub>3</sub><sup>-</sup>",https://doi.org/10.1016/0016-7037(88)90181-0
SHS89,"E. L. Shock, H. C. Helgeson and D. A. Sverjensky",1989,"Geochim. Cosmochim. Acta 53, 2157-2183","inorganic neutral species",https://doi.org/10.1016/0016-7037(89)90341-4
+SHS89.1,"E. L. Shock, H. C. Helgeson and D. A. Sverjensky",1989,"Geochim. Cosmochim. Acta 53, 2157-2183","aqueous SiO<sub>2</sub>",https://doi.org/10.1016/0016-7037(89)90341-4
Ber90,"R. G. Berman",1990,"Am. Mineral. 75, 328-344",annite,http://ammin.geoscienceworld.org/content/75/3-4/328
Ber90.1,"R. G. Berman",1990,"Am. Mineral. 75, 328-344","almandine and ilmenite: modified H and/or S",http://ammin.geoscienceworld.org/content/75/3-4/328
Eva90,"B. W. Evans",1990,"Lithos 25, 3-23","glaucophane and pumpellyite",https://doi.org/10.1016/0024-4937(90)90003-J
@@ -46,6 +48,7 @@
Sho93.1,"E. L. Shock",1993,"Geochim. Cosmochim. Acta 57, 3341-3349","carbon monoxide and ethylene",https://doi.org/10.1016/0016-7037(93)90542-5
SK93,"E. L. Shock and C. M. Koretsky",1993,"Geochim. Cosmochim. Acta 57, 4899-4922","metal-acetate complexes",https://doi.org/10.1016/0016-7037(93)90128-J
SK93.1,"E. L. Shock and C. M. Koretsky",1993,"Geochim. Cosmochim. Acta 57, 4899-4922","Au-acetate complexes",https://doi.org/10.1016/0016-7037(93)90128-J
+SK93.2,"E. L. Shock and C. M. Koretsky",1993,"Geochim. Cosmochim. Acta 57, 4899-4922","Al-acetate complexes",https://doi.org/10.1016/0016-7037(93)90128-J
SM93,"E. L. Shock and W. B. McKinnon",1993,"Icarus 106, 464-477","CO, HCN, urea",https://doi.org/10.1006/icar.1993.1185
SS93,"M. D. Schulte and E. L. Shock",1993,"Geochim. Cosmochim. Acta 57, 3835-3846",aldehydes,https://doi.org/10.1016/0016-7037(93)90337-V
HSS95,"J. R. Haas, E. L. Shock and D. C. Sassani",1995,"Geochim. Cosmochim. Acta 59, 4329-4350","complexes of rare earth elements",https://doi.org/10.1016/0016-7037(95)00314-P
@@ -70,6 +73,8 @@
SSWS97,"E. L. Shock, D. C. Sassani et al.",1997,"Geochim. Cosmochim. Acta 61, 907-950","inorganic ions and hydroxide complexes",https://doi.org/10.1016/S0016-7037(96)00339-0
SSWS97.1,"E. L. Shock, D. C. Sassani et al.",1997,"Geochim. Cosmochim. Acta 61, 907-950","zincite and litharge",https://doi.org/10.1016/S0016-7037(96)00339-0
SSWS97.2,"E. L. Shock, D. C. Sassani et al.",1997,"Geochim. Cosmochim. Acta 61, 907-950","Au<sup>+</sup> and Au<sup>+3</sup>",https://doi.org/10.1016/S0016-7037(96)00339-0
+SSWS97.3,"E. L. Shock, D. C. Sassani et al.",1997,"Geochim. Cosmochim. Acta 61, 907-950","arsenate and arsenite species",https://doi.org/10.1016/S0016-7037(96)00339-0
+SSWS97.4,"E. L. Shock, D. C. Sassani et al.",1997,"Geochim. Cosmochim. Acta 61, 907-950","aqueous Al species",https://doi.org/10.1016/S0016-7037(96)00339-0
TSD97,"Y. Tardy, R. Schaul, J. Duplay",1997,"C. R. Acad. Sci. Paris 324, 969-976","humic acid, microflora, and plants",https://doi.org/10.1016/S1251-8050(97)83981-X
HOKR98,"H. C. Helgeson, C. E. Owens et al.",1998,"Geochim. Cosmochim. Acta 62, 985-1081","organic molecules and groups",https://doi.org/10.1016/S0016-7037(97)00219-6
HOKR98.1,"H. C. Helgeson, C. E. Owens et al.",1998,"Geochim. Cosmochim. Acta 62, 985-1081","amino acids",https://doi.org/10.1016/S0016-7037(97)00219-6
@@ -85,6 +90,7 @@
HS99,"J. R. Haas and E. L. Shock",1998,"Geochim. Cosmochim. Acta 63, 3429-3441","chloroethylene species",https://doi.org/10.1016/S0016-7037(99)00276-8
MS99,"W. M. Murphy and E. L. Shock",1999,"Rev. Mineral. Geochem. 38, 221-253",actinides,http://rimg.geoscienceworld.org/content/38/1/221
PSK99,"P. Prapaipong, E. L. Shock and C. M. Koretsky",1999,"Geochim. Cosmochim. Acta 63, 2547-2577","metal-dicarboxylate complexes",https://doi.org/10.1016/S0016-7037(99)00146-5
+PSK99.1,"P. Prapaipong, E. L. Shock and C. M. Koretsky",1999,"Geochim. Cosmochim. Acta 63, 2547-2577","Al(Mal)<sup>+</sup> and Al(Oxal)<sup>+</sup>",https://doi.org/10.1016/S0016-7037(99)00146-5
SAJ00,"R. E. Stoffregen, C. N. Alpers and J. L. Jambor",2000,"Rev. Mineral. Geochem. 40, 453-479","jarosite, natroalunite, and natrojarosite",https://doi.org/10.2138/rmg.2000.40.9
WS00,"S. A. Wood and I. M. Samson",2000,"Econ. Geol. 95, 143-182","scheelite and ferberite; adopted values include Cp parameters for scheelite from @BK73 and GHS and Cp parameters for ferberite from @Pol90",https://doi.org/10.2113/gsecongeo.95.1.143
AP01,"J. P. Amend and A. V. Plyasunov",2001,"Geochim. Cosmochim. Acta 65, 3901-3917",carbohydrates,https://doi.org/10.1016/S0016-7037(01)00707-4
@@ -158,7 +164,6 @@
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.4,"J. M. Dick",2017,"CHNOSZ package documentation","pseudo-H<sub>4</sub>SiO<sub>4</sub>; GHS and HKF parameters calculated as shown in the vignette, [*Regressing thermodynamic data*](eos-regress.html)",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/demo/go-IU.R
===================================================================
--- pkg/CHNOSZ/demo/go-IU.R 2019-01-27 16:54:58 UTC (rev 375)
+++ pkg/CHNOSZ/demo/go-IU.R 2019-01-28 08:53:03 UTC (rev 376)
@@ -21,35 +21,26 @@
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 (SiO2(aq) from SHS89)
+## first calculation: after SUPCRT92 and SLOP98
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: kaolinite from Berman, 1988
+## second calculation: CHNOSZ default
+# kaolinite from Berman, 1988
+# boehmite from Hemingway et al., 1991
+# SiO2 from Apps and Spycher, 2004
data(thermo)
-add.obigt("SUPCRT92", "boehmite") # gets only boehmite from HDNB78
r2 <- subcrt(c("boehmite", "H2O", "SiO2", "kaolinite"), c(-1, -0.5, -1, 0.5), T=T, P=1000, exceed.Ttr = TRUE)
-## third calculation: boehmite from Hemingway et al., 1991
-add.obigt("SUPCRTBL", "boehmite")
-r3 <- subcrt(c("boehmite", "H2O", "SiO2", "kaolinite"), c(-1, -0.5, -1, 0.5), T=T, P=1000)
-## fourth calculation: SiO2 from Apps and Spycher, 2004
-add.obigt("SUPCRTBL", "SiO2")
-r4 <- subcrt(c("boehmite", "H2O", "SiO2", "kaolinite"), c(-1, -0.5, -1, 0.5), T=T, P=1000)
## log activity of SiO2 is -ve logK
lines(T, -r1$out$logK)
-lines(T, -r2$out$logK, lty=2)
-lines(T, -r3$out$logK, lty=2, col="red")
-lines(T, -r4$out$logK, col="red")
+lines(T, -r2$out$logK, col="red")
## add points calculated using the SUPCRTBL package
points(seq(125, 350, 25), -c(3.489, 3.217, 2.967, 2.734, 2.517, 2.314, 2.124, 1.946, 1.781, 1.628), pch=4, col="red")
-## add labels, legend, and title
-text(182.5, -3.17, "SUPCRT92", srt=48, cex=0.7, font=2)
-text(154, -3.04, "circa SUPCRTBL", srt=45, cex=0.7, font=2, col="red")
-legend("topleft", lty=c(1, 2, 2, 1, 0), pch=c(NA, NA, NA, NA, 4),
- col=c("black", "black", "red", "red", "red"), bty="n", cex=0.9,
- legend=c("Kln,Bhm:HDNB78; SiO2(aq):SHS89", "Kln:Ber88 (SUPCRTBL uses HP11)",
- "+ Bhm:HRA91", "+ SiO2(aq):AS04", "SUPCRTBL"))
-legend("bottomright", pch=1, legend="Hemley et al., 1980", bty="n", cex=0.9)
+## add legend and title
+legend("topleft", lty=c(0, 1, 0, 1), pch=c(1, NA, 4, NA),
+ col=c("black", "black", "red", "red"), bty="n", cex=0.9,
+ legend=c("Hemley et al., 1980", "SUPCRT92/SLOP98", "SUPCRTBL", "CHNOSZ"))
mtitle(c("Kaolinite - Boehmite", "After Zhu and Lu, 2009 Fig. A1"), cex=0.95)
# Zhu and Lu, 2009: doi:10.1016/j.gca.2009.03.015
# Helgeson et al., 1978 (HDNB78): http://www.worldcat.org/oclc/13594862
@@ -68,14 +59,12 @@
T <- c(100.1, 100.1, 150.1, 100.1, 150.1, 99.8, 99.8, 200.7, 99.8, 50.1, 75.1, 100.3, 150.1)
logK <- -c(14.825, 14.735, 13.625, 14.79, 13.665, 14.725, 14.1775, 12.74, 14.4925, 16.8625, 15.61, 14.51, 13.455)
plot(T, logK, xlim=c(25, 250), ylim=c(-18, -10), xlab=axis.label("T"), ylab=axis.label("logK"))
-# this gets us dawsonite and Al(OH)4-
-add.obigt("SUPCRTBL")
T <- 0:250
-# calculation 1: dawsonite with non-zero Cp
+# calculation 1: CHNOSZ default
species <- c("dawsonite", "H2O", "Al(OH)4-", "HCO3-", "Na+", "H+")
coeffs <- c(-1, -2, 1, 1, 1, 1)
Daw1 <- subcrt(species, coeffs, T=T)
-# calculation 2: dawsonite with 0 Cp
+# calculation 2: dawsonite with Cp = 0
mod.obigt("dawsonite", Cp=0)
Daw2 <- subcrt(species, coeffs, T=T)
## plot the calculated logKs
@@ -83,21 +72,15 @@
lines(T, Daw2$out$logK, col="red", lty=2)
## add points calculated using the SUPCRTBL package
points(seq(25, 250, 25), c(-17.829, -16.523, -15.402, -14.425, -13.568, -12.815, -12.154, -11.581, -11.094, -10.699), pch=4, col="red")
-## add labels, legend, and title
-text(182.5, -3.17, "SUPCRT92\n(CHNOSZ default)", srt=43, cex=0.7, font=2)
-text(145, -3.1, "SUPCRTBL", srt=41.5, cex=0.7, font=2, col="red")
-legend("topleft", lty=c(1, 2, 0), pch=c(NA, NA, 4), col="red", bty="n", cex=0.9,
- legend=c("Daw Cp != 0", "Daw Cp = 0", "SUPCRTBL"))
-legend("bottomright", pch=1, legend="Ben\u00e9z\u00e9th et al., 2007", bty="n", cex=0.9)
+## add legend and title
+legend("topleft", lty=c(0, 1, 0, 2), pch=c(1, NA, 4, NA), col=c("black", "red", "red", "red"),
+ bty="n", cex=0.9, legend=c("Ben\u00e9z\u00e9th et al., 2007", "CHNOSZ", "SUPCRTBL", "Cp(dawsonite) = 0"))
mtitle(c("Dawsonite - aqueous species", "After Zimmer et al., 2016 Fig. 2"), cex=0.95)
# doi:10.1016/j.cageo.2016.02.013
###########
### plot 3: Eh-pH diagram for As-O-H-S
###########
-add.obigt("SUPCRTBL")
-#basis(c("Fe", "As", "H2O", "H2S", "H+", "e-"))
-#basis(c("Fe", "H2S"), c(-6, -3))
basis(c("As", "H2O", "H2S", "H+", "e-"))
basis(c("H2S"), c(-3))
As_aq <- c("H3AsO4", "H2AsO4-", "HAsO4-2", "AsO4-3", "H3AsO3", "H2AsO3-", "HAsO3-2", "AsO3-3")
@@ -133,7 +116,6 @@
###########
### plot 4: aqueous Al species
###########
-add.obigt("SUPCRTBL")
basis(c("Al+3", "F-", "H+", "O2", "H2O"))
AlOH <- c("Al(OH)4-", "Al(OH)3", "Al(OH)2+", "AlOH+2")
Al <- "Al+3"
Modified: pkg/CHNOSZ/demo/sources.R
===================================================================
--- pkg/CHNOSZ/demo/sources.R 2019-01-27 16:54:58 UTC (rev 375)
+++ pkg/CHNOSZ/demo/sources.R 2019-01-28 08:53:03 UTC (rev 376)
@@ -10,17 +10,14 @@
tdata <- read.csv(system.file("extdata/OBIGT/DEW_aq.csv", package="CHNOSZ"), as.is=TRUE)
os1 <- gsub("\ .*", "", tdata$ref1)
os2 <- gsub("\ .*", "", tdata$ref2)
-tdata <- read.csv(system.file("extdata/OBIGT/SUPCRTBL.csv", package="CHNOSZ"), as.is=TRUE)
+tdata <- read.csv(system.file("extdata/OBIGT/SLOP98.csv", package="CHNOSZ"), as.is=TRUE)
os3 <- gsub("\ .*", "", tdata$ref1)
os4 <- gsub("\ .*", "", tdata$ref2)
tdata <- read.csv(system.file("extdata/OBIGT/SUPCRT92.csv", package="CHNOSZ"), as.is=TRUE)
os5 <- gsub("\ .*", "", tdata$ref1)
os6 <- gsub("\ .*", "", tdata$ref2)
-tdata <- read.csv(system.file("extdata/OBIGT/SLOP98.csv", package="CHNOSZ"), as.is=TRUE)
-os7 <- gsub("\ .*", "", tdata$ref1)
-os8 <- 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))
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 2019-01-27 16:54:58 UTC (rev 375)
+++ pkg/CHNOSZ/inst/NEWS 2019-01-28 08:53:03 UTC (rev 376)
@@ -1,4 +1,4 @@
-CHANGES IN CHNOSZ 1.1.3-83 (2019-01-27)
+CHANGES IN CHNOSZ 1.1.3-84 (2019-01-28)
---------------------------------------
BUG FIXES
@@ -154,6 +154,8 @@
- Move superseded data for aqueous Au species to SLOP98.csv.
+- Move SUPCRTBL updates into default database.
+
DIAGRAMS
- Lines in 1-D diagram()s can optionally be drawn as splines using the
@@ -221,7 +223,7 @@
for info("SiO2")).
- info(): species with no matches in default database are also
- searched in optional data files (SUPCRTBL, SUPCRT92).
+ searched in optional data files.
- Add C implementation of counting occurrences of all letters in a
string (src/count_letters.c) to speed up operation of count.aa().
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv 2019-01-27 16:54:58 UTC (rev 375)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv 2019-01-28 08:53:03 UTC (rev 376)
@@ -8,3 +8,21 @@
Au+3,Au+3,Au+3,aq,"SSWS97.2 [S98]",NA,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,"SH88.1 [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
+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
+AlO+,AlO+,AlO+1,aq,"SSWS97.4 [S98]",NA,13.Nov.97,-158188,-170900,-27,-30,0.6,2.1705,-2.4811,6.7241,-2.6763,-2.5983,-9.1455,0.957,1
+HAlO2,HAlO2(AQ),HAlO2,aq,"SSWS97.4 [S98]",NA,13.Nov.97,-207700,-227500,5,-50,13,3.5338,0.8485,5.4132,-2.814,-23.4129,-13.2195,-0.03,0
+Al(Ac)+2,NA,AlCH3COO+2,aq,"SK93.2 [S98]",NA,5.Apr.93,-207630,-249130,-66.1,72.2,-0.03,2.4411,-1.8235,6.4722,-2.7035,67.0012,11.6689,2.0115,2
+Al(Ac)2+,NA,Al(CH3COO)2+,aq,"SK93.2 [S98]",NA,5.Apr.93,-298430,-372080,-59.8,168.7,49.4,8.9971,14.1844,0.1805,-3.3653,117.86,31.3303,1.3918,1
+Al(Ac)3,NA,Al(CH3COO)3,aq,"SK93.2 [S98]",NA,5.Apr.93,-391100,-498280,-57,NA,NA,16.0545,31.4184,-6.597,-4.0777,156.5453,49.3293,-0.03,0
+Al(Mal)+,NA,AlC3H2O4+,aq,"PSK99.1 [S07]",NA,24.Aug.06,-289589,-331497,-16,-17.9,0,0,0,0,0,2.2763,-6.6807,0.7895,1
+Al(Oxal)+,NA,AlC2O4+,aq,"PSK99.1 [S07]",NA,24.Aug.06,-286615,-321675,-25.6,-25.8,0,0,0,0,0,-1.0645,-8.29,0.9437,1
Deleted: pkg/CHNOSZ/inst/extdata/OBIGT/SUPCRTBL.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/SUPCRTBL.csv 2019-01-27 16:54:58 UTC (rev 375)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/SUPCRTBL.csv 2019-01-28 08:53:03 UTC (rev 376)
@@ -1,98 +0,0 @@
-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
-"arsenic,alpha",NA,As,cr,NA03,ZZL+16.1,16.Oct.17,0,0,8.515774378585085,5.838910133843212,12.96,NA,NA,NA,NA,NA,NA,NA,NA
-arsenolite,NA,As2O3,cr,NA03,NA,16.Oct.17,-137748.56596558317,-157091.3001912046,25.664435946462714,23.154875717017205,NA,NA,NA,NA,NA,NA,NA,NA,NA
-claudetite,NA,As2O3,cr,NA03,NA,16.Oct.17,-137793.97705544933,-156708.8910133843,27.09608030592734,23.178776290630974,NA,NA,NA,NA,NA,NA,NA,NA,NA
-As2O5,NA,As2O5,cr,NA03,NA,16.Oct.17,-185172.08413001912,-219309.27342256214,25.20076481835564,27.70076481835564,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"realgar,alpha",NA,AsS,cr,NA03,NA,16.Oct.17,-7480.879541108986,-7600.38240917782,15.033460803059272,11.233269598470363,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"realgar,beta",NA,AsS,cr,NA03,NA,16.Oct.17,-7385.277246653919,-7409.177820267686,15.176864244741873,11.233269598470363,NA,NA,NA,NA,NA,NA,NA,NA,NA
-orpiment,NA,As2S3,cr,NA03,NA,16.Oct.17,-20291.586998087954,-20506.692160611852,39.14913957934991,38.95793499043977,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"orpiment,amorphous",NA,As2S3,cr,NA03,NA,16.Oct.17,-18355.640535372848,-15989.483747609942,47.801147227533455,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-arsenopyrite,NA,FeAsS,cr,BN91,ZZL+16,16.Oct.17,-33843.21223709369,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-scorodite,NA,FeAsO4.2H2O,cr,LMR06,ZZL+16,16.Oct.17,-307619.5028680688,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"ferric arsenate,amorphous",NA,FeAsO4.2H2O,cr,LMR06,ZZL+16,16.Oct.17,-303771.51051625237,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"barium arsenate",NA,Ba3(AsO4)2,cr,ZZX+05,ZZL+16,16.Oct.17,-739749.0439770555,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"barium hydrogen arsenate",NA,BaHAsO4.H2O,cr,ZZX+05,ZZL+16,16.Oct.17,-367746.1759082218,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-boehmite,NA,AlO(OH),cr,HRA91,ZZL+16.2,17.Oct.17,-219502.86806883363,-238145.3154875717,8.888623326959847,12.97634,19.535,40.48757170172084,-4.1108986615678775,0.6962476099426387,-467.3996175908221,0,0,0,NA
-gibbsite,NA,Al(OH)3,cr,RHF78.3,ZZL+16.2,17.Oct.17,-276025.1,-309065,16.35755,21.72251,31.956,22.179732313575524,45.276768642447415,0.3199569789674952,-247.20363288718926,0,0,0,NA
-dawsonite,NA,NaAlCO3(OH)2,cr,ZZL+16.3,FSR76,17.Oct.17,-425979.9,-463456,32.91109,34.08222,NA,NA,NA,NA,NA,NA,NA,NA,NA
-H3AsO4,NA,H3AsO4,aq,NA03.1,NA,17.Oct.17,-183257.6481835564,-215929.7323135755,43.75478011472275,NA,NA,NA,NA,NA,NA,NA,NA,NA,0
-H2AsO4-,NA,H2AsO4-,aq,NA03.1,NA,17.Oct.17,-180126.67304015296,-217834.60803059273,26.85946462715105,NA,NA,NA,NA,NA,NA,NA,NA,NA,-1
-HAsO4-2,NA,HAsO4-2,aq,NA03.1,NA,17.Oct.17,-170585.56405353727,-217115.20076481835,-2.7294455066921604,NA,NA,NA,NA,NA,NA,NA,NA,NA,-2
-AsO4-3,NA,AsO4-3,aq,NA03.1,NA,17.Oct.17,-154483.74760994263,-212765.2963671128,-42.13910133843212,NA,NA,NA,NA,NA,NA,NA,NA,NA,-3
-H3AsO3,NA,H3AsO3,aq,NA03.1,NA,17.Oct.17,-152970.8413001912,-177428.29827915868,46.80449330783939,NA,NA,NA,NA,NA,NA,NA,NA,NA,0
-H2AsO3-,NA,H2AsO3-,aq,NA03.1,NA,17.Oct.17,-140454.11089866157,-170826.9598470363,26.957456978967496,NA,NA,NA,NA,NA,NA,NA,NA,NA,-1
-HAsO3-2,NA,HAsO3-2,aq,NA03.1,NA,17.Oct.17,-121271.51051625238,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,-2
-AsO3-3,NA,AsO3-3,aq,NA03.1,NA,17.Oct.17,-100812.61950286807,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,-3
-As3S4(HS)2-,NA,As3S4(HS)2-,aq,NA03.1,NA,17.Oct.17,-30019.12045889101,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,-1
-AsS(OH)HS-,NA,AsS(OH)HS-,aq,NA03.1,NA,17.Oct.17,-58413.00191204589,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,-1
-SiO2,NA,SiO2,aq,AS04,ZZL+16,16.Oct.17,-199539.9,-212179,11.12811,NA,NA,1.9,1.7,20,-2.7,32.22,-25.29001,0.3427103,0
-H4SiO4,NA,H4SiO4,aq,Ste01,NA,31.Aug.06,-312919.933078394,-348676.147227533,45.1003824091778,15.0095602294455,52.3,18.7299235181644,-21.2600382409178,18.6199808795411,-1.20004780114723,58.0305927342256,-20.789913957935,0.0869024856596558,0
-Al+3,NA,Al+3,aq,TS01,NA,25.Aug.06,-116510,NA,-81.203,-28.56,-45.3,-3.3984,-16.0789,12.0699,-2.1143,14.4295,-8.8523,2.7403,3
-Al(OH)4-,NA,Al(OH)4-,aq,TS01,NA,25.Aug.06,-312087,NA,24.748,23.06,46.3,8.4938,12.9576,0.657,-3.3147,55.7265,-11.4047,1.0403,-1
-AlOH+2,NA,AlOH+2,aq,TS01,NA,25.Aug.06,-166425,NA,-43.29,-8.97,-20.6,-0.4532,-8.8878,9.2434,-2.4116,15.4131,-4.8618,1.5897,2
-Al(OH)2+,NA,Al(OH)2+,aq,TS01,NA,25.Aug.06,-214987,NA,-6.584,9.76,3.86,2.4944,-1.6909,6.4146,-2.7091,16.7439,-1.0465,0.5324,1
-Al(OH)3,NA,Al(OH)3,aq,TS01,NA,25.Aug.06,-263321,NA,14.185,23.65,27.02,5.4624,5.556,3.5662,-3.0087,20.027,1.7829,0,0
-AlF+2,NA,AlF+2,aq,TS01,NA,25.Aug.06,-193374,NA,-52.413,-3.41,-17.74,0.0486,-7.6626,8.7618,-2.4622,21.3382,-3.7292,1.882,2
-AlF2+,NA,AlF2+,aq,TS01,NA,25.Aug.06,-268382,NA,-29.84,20.88,9.58,3.4523,0.648,5.4953,-2.8058,27.4906,1.2187,0.996,1
-AlF3,NA,AlF3,aq,TS01,NA,25.Aug.06,-341248,NA,-14.45,40.33,35.6,6.6365,8.4227,2.4395,-3.1272,29.8025,5.1806,0,0
-AlF4-,NA,AlF4-,aq,TS01,NA,25.Aug.06,-411835,NA,-6.691,45.3,57.74,10.3172,17.4096,-1.0929,-3.4987,48.4334,6.193,1.7229,-1
-Al(OH)2F2-,NA,Al(OH)2F2-,aq,TS01,NA,25.Aug.06,-361765,NA,45.062,34.18,52.02,9.3237,14.9838,-0.1394,-3.3984,1.8352,21.1478,1.1651,-1
-Al(OH)2F,NA,Al(OH)2F,aq,TS01,NA,25.Aug.06,-291441,NA,25.181,19.55,21.52,4.7098,3.7184,4.2885,-2.9327,17.6241,0.9477,0,0
-AlOHF2,NA,AlOHF2,aq,TS01,NA,25.Aug.06,-308085,NA,42.004,15.45,16.02,3.9572,1.8807,5.0108,-2.8567,15.2213,0.1126,0,0
-AlSO4+,NA,AlSO4+,aq,TS01,NA,25.Aug.06,-298759,NA,-46.724,106.7,-6.17,1.833,-3.3057,7.0494,-2.6423,90.7261,18.7002,2.4143,1
-NaAl(OH)3F,NA,NaAl(OH)3F,aq,TS01,NA,25.Aug.06,-398892,NA,71.594,28.2,48,8.3333,12.5657,0.811,-3.2985,22.6935,2.7097,0,0
-NaAl(OH)2F2,NA,NaAl(OH)2F2,aq,TS01,NA,25.Aug.06,-403511,NA,128.933,24.2,42.4,7.567,10.6947,1.5464,-3.2211,20.3493,1.8949,0,0
-NaAl(OH)4,NA,NaAl(OH)4,aq,TS01,DPS+96,25.Aug.06,-374611,-413601,48.8,32.2,53.6,9.1267,14.3411,0.1121,-3.3719,60.7157,-14.0523,0,0
-AlH3SiO4+2,NA,AlH3SiO4+2,aq,TS01,NA,25.Aug.06,-425860,NA,13.57,-71.9,-13.93,0.16,-7.23,8.61,-2.48,37.07,-49.66,0.88,2
-NaH2AsO4,NA,NaH2AsO4,aq,MA07,MA10,12.Sep.07,-240179,-272608,41.2,37.8,41.1,7.3772,10.2352,1.1421,-3.2022,27.9202,4.6622,-0.038,0
-KH2AsO4,NA,KH2AsO4,aq,MA07,MA10,12.Sep.07,-244935,-274352,54.5,21.9,52.4,8.9277,14.0226,-0.484,-3.3587,18.6125,1.4173,-0.038,0
-MgH2AsO4+,NA,MgH2AsO4+,aq,MA07,MA10,12.Sep.07,-290910,-332717,-10.4,50.7,18.3,4.5105,3.2335,4.1483,-2.9127,42.265,7.2899,0.7009,1
-CaH2AsO4+,NA,CaH2AsO4+,aq,MA07,MA10,12.Sep.07,-314170,-348007,18.5,45.8,22.2,4.8949,4.1724,3.7452,-2.9515,35.3597,6.2862,0.2639,1
-SrH2AsO4+,NA,SrH2AsO4+,aq,MA07,MA10,12.Sep.07,-315896,-347841,27.3,40.1,22.9,4.9488,4.3041,3.6887,-2.957,30.8142,5.1312,0.1301,1
-MnH2AsO4+,NA,MnH2AsO4+,aq,MA07,MA10,12.Sep.07,-236482,-270828,14.5,53.5,23.3,5.0617,4.5799,3.5702,-2.9684,40.4264,7.8583,0.3244,1
-FeH2AsO4+,NA,FeH2AsO4+,aq,MA07,MA10,12.Sep.07,-205693,-243719,1,44.9,17.6,4.3531,2.849,4.3134,-2.8968,37.3097,6.1166,0.5283,1
-CoH2AsO4+,NA,CoH2AsO4+,aq,MA07,MA10,12.Sep.07,-193388,-232357,-1.5,45.2,13.9,3.8628,1.6516,4.8275,-2.8473,37.7921,6.1625,0.5664,1
-NiH2AsO4+,NA,NiH2AsO4+,aq,MA07,MA10,12.Sep.07,-193146,-233785,-7.1,36.4,10,3.358,0.4185,5.3569,-2.7963,33.4496,4.375,0.6516,1
-CuH2AsO4+,NA,CuH2AsO4+,aq,MA07,MA10,12.Sep.07,-166866,-204382,4.1,49.9,14.9,3.9712,1.9164,4.7138,-2.8583,39.7683,7.1249,0.4813,1
-ZnH2AsO4+,NA,ZnH2AsO4+,aq,MA07,MA10,12.Sep.07,-215927,-255372,-0.3,50.7,15.3,4.0397,2.0836,4.642,-2.8652,40.8741,7.2945,0.5485,1
-PbH2AsO4+,NA,PbH2AsO4+,aq,MA07,MA10,12.Sep.07,-187896,-215577,44.7,34.1,25,5.1359,4.7611,3.4924,-2.9759,24.9084,3.9167,-0.1328,1
-AlH2AsO4+2,NA,AlH2AsO4+2,aq,MA07,MA10,12.Sep.07,-299978,-350717,-57,34.9,-7.1,1.4491,-4.244,7.3587,-2.6036,44.5413,4.0694,1.9508,2
-FeH2AsO4+2,NA,FeH2AsO4+2,aq,MA07,MA10,12.Sep.07,-189949,-235535,-39.9,66.2,1.1,2.4901,-1.7013,6.267,-2.7087,60.4374,10.4402,1.6927,2
-NaHAsO4-,NA,NaHAsO4-,aq,MA07,MA10,12.Sep.07,-234025,-272938,19.4,11,16.4,4.464,3.12,4.197,-2.908,24.8601,-0.79,1.3274,-1
-KHAsO4-,NA,KHAsO4-,aq,MA07,MA10,12.Sep.07,-238754,-275247,30.7,3.9,26.1,5.7282,6.2078,2.8713,-3.0357,19.1455,-2.2322,1.1561,-1
-MgHAsO4,NA,MgHAsO4,aq,MA07,MA10,12.Sep.07,-282655,-326456,-17.1,-3.4,-0.5,1.6885,-3.6591,7.1076,-2.6278,3.8675,-3.7233,-0.038,0
-CaHAsO4,NA,CaHAsO4,aq,MA07,MA10,12.Sep.07,-306038,-344341,3.5,-5.6,2,2.0228,-2.8426,6.757,-2.6615,2.5879,-4.1694,-0.038,0
-SrHAsO4,NA,SrHAsO4,aq,MA07,MA10,12.Sep.07,-307750,-344917,9.8,-8.1,2.4,2.0851,-2.6905,6.6917,-2.6678,1.1155,-4.6827,-0.038,0
-MnHAsO4,NA,MnHAsO4,aq,MA07,MA10,12.Sep.07,-229564,-268033,0.7,-2.1,2.7,2.1148,-2.618,6.6606,-2.6708,4.592,-3.4707,-0.038,0
-FeHAsO4,NA,FeHAsO4,aq,MA07,MA10,12.Sep.07,-196961,-237958,-8.9,-5.9,-0.9,1.6263,-3.8112,7.1729,-2.6215,2.3717,-4.2448,-0.038,0
-CoHAsO4,NA,CoHAsO4,aq,MA07,MA10,12.Sep.07,-187516,-229240,-10.7,-5.8,-3.2,1.3102,-4.5832,7.5044,-2.5896,2.4302,-4.2244,-0.038,0
-NiHAsO4,NA,NiHAsO4,aq,MA07,MA10,12.Sep.07,-185083,-227995,-14.7,-9.7,-5.7,0.9749,-5.4021,7.8559,-2.5557,0.1514,-5.0188,-0.038,0
-CuHAsO4,NA,CuHAsO4,aq,MA07,MA10,12.Sep.07,-160044,-200797,-6.7,-3.7,-2.6,1.3964,-4.3727,7.414,-2.5983,3.6572,-3.7966,-0.038,0
-ZnHAsO4,NA,ZnHAsO4,aq,MA07,MA10,12.Sep.07,-209827,-252128,-9.9,-3.4,-2.4,1.4251,-4.3025,7.3838,-2.6012,3.8733,-3.7213,-0.038,0
-PbHAsO4,NA,PbHAsO4,aq,MA07,MA10,12.Sep.07,-180119,-214509,22.2,-10.7,3.7,2.2585,-2.267,6.5099,-2.6853,-0.4328,-5.2225,-0.038,0
-AlHAsO4+,NA,AlHAsO4+,aq,MA07,MA10,12.Sep.07,-295884,-343378,-46.1,-37.3,-8.2,1.0572,-5.2011,7.7697,-2.564,-4.1613,-10.6336,1.242,1
-FeHAsO4+,NA,FeHAsO4+,aq,MA07,MA10,12.Sep.07,-188188,-232211,-34.7,-23.4,-4.9,1.4545,-4.2306,7.353,-2.6042,2.37,-7.8022,1.0694,1
-NaAsO4-2,NA,NaAsO4-2,aq,MA07,MA10,12.Sep.07,-223700,-253943,48.5,-38.4,-17,0.2824,-7.0935,8.5822,-2.4858,6.8433,-10.8648,2.5085,-2
-KAsO4-2,NA,KAsO4-2,aq,MA07,MA10,12.Sep.07,-228428,-249049,84,-45.5,-9.64,1.1121,-5.0669,7.712,-2.5696,-2.2416,-12.307,1.9714,-2
-MgAsO4-,NA,MgAsO4-,aq,MA07,MA10,12.Sep.07,-271474,-307316,9.64,-55,-25.98,-1.3284,-11.0278,10.2713,-2.3232,-12.33,-14.2311,1.3662,-1
-CaAsO4-,NA,CaAsO4-,aq,MA07,MA10,12.Sep.07,-294913,-323114,37.4,-57.2,-25.5,-1.3685,-11.1259,10.3134,-2.3191,-17.4821,-14.6772,1.0531,-1
-SrAsO4-,NA,SrAsO4-,aq,MA07,MA10,12.Sep.07,-296243,-323239,43.9,-59.7,-25.41,-1.3889,-11.1758,10.3349,-2.317,-19.8655,-15.1905,0.9562,-1
-MnAsO4-,NA,MnAsO4-,aq,MA07,MA10,12.Sep.07,-218289,-247805,30.7,-53.7,-25.37,-1.2541,-10.8464,10.1934,-2.3307,-14.5434,-13.9785,1.339,-1
-FeAsO4-,NA,FeAsO4-,aq,MA07,MA10,12.Sep.07,-186668,-218541,21.7,-57.5,-26.07,-1.3653,-11.1181,10.3101,-2.3194,-15.504,-14.7525,1.2932,-1
-CoAsO4-,NA,CoAsO4-,aq,MA07,MA10,12.Sep.07,-177190,-210481,17.6,-57.4,-26.53,-1.4073,-11.2205,10.3541,-2.3152,-14.8722,-14.7322,1.3555,-1
-NiAsO4-,NA,NiAsO4-,aq,MA07,MA10,12.Sep.07,-176304,-211320,11.8,-61.3,-27.01,-1.4432,-11.3083,10.3918,-2.3116,-16.3404,-15.5266,1.4434,-1
-CuAsO4-,NA,CuAsO4-,aq,MA07,MA10,12.Sep.07,-151743,-183607,23.1,-55.3,-26.4,-1.4178,-11.2463,10.3651,-2.3141,-14.418,-14.3044,1.2716,-1
-ZnAsO4-,NA,ZnAsO4-,aq,MA07,MA10,12.Sep.07,-200121,-233853,18.9,-55,-26.36,-1.3907,-11.1799,10.3366,-2.3169,-13.6104,-14.229,1.3358,-1
-PbAsO4-,NA,PbAsO4-,aq,MA07,MA10,12.Sep.07,-169793,-194437,54.9,-62.3,-25.16,-1.4108,-11.2291,10.3577,-2.3148,-22.9414,-15.7303,0.7904,-1
-AlAsO4,NA,AlAsO4,aq,MA07,MA10,12.Sep.07,-285558,-330011,-35.9,-60.2,-9.75,0.418,-6.7624,8.44,-2.4995,-29.3427,-15.3014,-0.038,0
-FeAsO4,NA,FeAsO4,aq,MA07,MA10,12.Sep.07,-177862,-218546,-23.5,-84.8,-13.09,-0.0391,-7.8787,8.9193,-2.4533,-43.7161,-20.3124,-0.038,0
-NaH2AsO3,NA,NaH2AsO3,aq,MA07,MA10,12.Sep.07,-203270,-228832,39.7,28.4,32.7,6.2236,7.4178,2.3518,-3.0857,22.4338,2.7495,-0.038,0
-AgH2AsO3,NA,AgH2AsO3,aq,MA07,MA10,12.Sep.07,-123526,-147071,44.3,25.8,33,6.2709,7.5332,2.3022,-3.0905,20.9088,2.2178,-0.038,0
-MgH2AsO3+,NA,MgH2AsO3+,aq,MA07,MA10,12.Sep.07,-251410,-286183,-11.3,41.3,9.9,3.3617,0.4276,5.353,-2.7967,36.9078,5.3772,0.7149,1
-CaH2AsO3+,NA,CaH2AsO3+,aq,MA07,MA10,12.Sep.07,-274922,-301872,17.1,36.4,13.8,3.7486,1.3726,4.9473,-2.8358,30.0706,4.3735,0.2853,1
-SrH2AsO3+,NA,SrH2AsO3+,aq,MA07,MA10,12.Sep.07,-275601,-300702,25.8,30.7,14.5,3.8032,1.506,4.89,-2.8413,25.5459,3.2185,0.1538,1
-BaH2AsO3+,NA,BaH2AsO3+,aq,MA07,MA10,12.Sep.07,-276315,-297936,40.1,25.6,19.9,4.4634,3.1185,4.1977,-2.908,20.5926,2.1872,-0.0628,1
[TRUNCATED]
To get the complete diff run:
svnlook diff /svnroot/chnosz -r 376
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