[CHNOSZ-commits] r742 - in pkg/CHNOSZ: . R inst inst/extdata/Berman/testing inst/extdata/OBIGT inst/extdata/adds
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Mon Sep 19 06:03:34 CEST 2022
Author: jedick
Date: 2022-09-19 06:03:34 +0200 (Mon, 19 Sep 2022)
New Revision: 742
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/R/add.OBIGT.R
pkg/CHNOSZ/R/cgl.R
pkg/CHNOSZ/R/hkf.R
pkg/CHNOSZ/R/info.R
pkg/CHNOSZ/R/protein.info.R
pkg/CHNOSZ/R/util.data.R
pkg/CHNOSZ/inst/NEWS.Rd
pkg/CHNOSZ/inst/extdata/Berman/testing/BA96_OBIGT.csv
pkg/CHNOSZ/inst/extdata/OBIGT/AD.csv
pkg/CHNOSZ/inst/extdata/OBIGT/AS04.csv
pkg/CHNOSZ/inst/extdata/OBIGT/Berman_cr.csv
pkg/CHNOSZ/inst/extdata/OBIGT/DEW.csv
pkg/CHNOSZ/inst/extdata/OBIGT/GEMSFIT.csv
pkg/CHNOSZ/inst/extdata/OBIGT/H2O_aq.csv
pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv
pkg/CHNOSZ/inst/extdata/OBIGT/SUPCRT92.csv
pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv
pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_gas.csv
pkg/CHNOSZ/inst/extdata/OBIGT/organic_aq.csv
pkg/CHNOSZ/inst/extdata/OBIGT/organic_cr.csv
pkg/CHNOSZ/inst/extdata/OBIGT/organic_gas.csv
pkg/CHNOSZ/inst/extdata/OBIGT/organic_liq.csv
pkg/CHNOSZ/inst/extdata/adds/BZA10.csv
pkg/CHNOSZ/inst/extdata/adds/LA19_test.csv
pkg/CHNOSZ/inst/extdata/adds/SK95.csv
Log:
Add 'model' column to OBIGT
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2022-09-19 02:30:26 UTC (rev 741)
+++ pkg/CHNOSZ/DESCRIPTION 2022-09-19 04:03:34 UTC (rev 742)
@@ -1,6 +1,6 @@
-Date: 2022-09-18
+Date: 2022-09-19
Package: CHNOSZ
-Version: 1.9.9-33
+Version: 1.9.9-34
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/add.OBIGT.R
===================================================================
--- pkg/CHNOSZ/R/add.OBIGT.R 2022-09-19 02:30:26 UTC (rev 741)
+++ pkg/CHNOSZ/R/add.OBIGT.R 2022-09-19 04:03:34 UTC (rev 742)
@@ -38,8 +38,8 @@
icol <- match(names(args), cnames)
if(any(is.na(icol))) stop(paste("properties not in thermo$OBIGT:", paste(names(args)[is.na(icol)], collapse=" ")) )
# The column numbers for properties that matched after the split
- icol[icol > 42] <- icol[icol > 42] - 42
- icol[icol > 21] <- icol[icol > 21] - 21
+ icol[icol > 44] <- icol[icol > 44] - 44
+ icol[icol > 22] <- icol[icol > 22] - 22
# Which species are new and which are old
inew <- which(is.na(ispecies))
iold <- which(!is.na(ispecies))
@@ -120,7 +120,7 @@
# Tead data from the file
to2 <- read.csv(file, as.is=TRUE)
# Add E_units column if it's missing 20190529
- if(!"E_units" %in% colnames(to2)) to2 <- data.frame(to2[, 1:7], E_units = "cal", to2[, 8:20], stringsAsFactors = FALSE)
+ if(!"E_units" %in% colnames(to2)) to2 <- data.frame(to2[, 1:8], E_units = "cal", to2[, 9:21], stringsAsFactors = FALSE)
Etxt <- paste(unique(to2$E_units), collapse = " and ")
# Load only selected species if requested
if(!is.null(species)) {
Modified: pkg/CHNOSZ/R/cgl.R
===================================================================
--- pkg/CHNOSZ/R/cgl.R 2022-09-19 02:30:26 UTC (rev 741)
+++ pkg/CHNOSZ/R/cgl.R 2022-09-19 04:03:34 UTC (rev 742)
@@ -14,7 +14,7 @@
for(k in 1:nrow(parameters)) {
# The parameters for *this* species
PAR <- parameters[k, ]
- if(all(is.na(PAR[9:21]))) {
+ if(all(is.na(PAR[10:22]))) {
# Use Berman equations (parameters not in thermo()$OBIGT)
properties <- Berman(PAR$name, T = T, P = P)
iprop <- match(property, colnames(properties))
@@ -30,10 +30,10 @@
colnames(values) <- property
# A test for availability of heat capacity coefficients (a, b, c, d, e, f)
# based on the column assignments in thermo()$OBIGT
- if(any(!is.na(PAR[, 14:19]))) {
+ if(any(!is.na(PAR[, 15:20]))) {
# We have at least one of the heat capacity coefficients;
# zero out any NA's in the rest (leave lambda and T of transition (columns 19-20) alone)
- PAR[, 14:19][, is.na(PAR[, 14:19])] <- 0
+ PAR[, 15:20][, is.na(PAR[, 15:20])] <- 0
# calculate the heat capacity and its integrals
Cp <- PAR$a + PAR$b*T + PAR$c*T^-2 + PAR$d*T^-0.5 + PAR$e*T^2 + PAR$f*T^PAR$lambda
intCpdT <- PAR$a*(T - Tr) + PAR$b*(T^2 - Tr^2)/2 + PAR$c*(1/T - 1/Tr)/-1 + PAR$d*(T^0.5 - Tr^0.5)/0.5 + PAR$e*(T^3-Tr^3)/3
Modified: pkg/CHNOSZ/R/hkf.R
===================================================================
--- pkg/CHNOSZ/R/hkf.R 2022-09-19 02:30:26 UTC (rev 741)
+++ pkg/CHNOSZ/R/hkf.R 2022-09-19 04:03:34 UTC (rev 742)
@@ -55,13 +55,13 @@
# We don't need this if we're just looking at solvation properties (Cp_s_var, V_s_var)
if("n" %in% contrib) {
# Put the heat capacity in for c1 if both c1 and c2 are missing
- if(all(is.na(PAR[, 18:19]))) PAR[, 18] <- PAR$Cp
+ if(all(is.na(PAR[, 19:20]))) PAR[, 19] <- PAR$Cp
# Put the volume in for a1 if a1, a2, a3 and a4 are missing
- if(all(is.na(PAR[, 14:17]))) PAR[, 14] <- convert(PAR$V, "joules")
+ if(all(is.na(PAR[, 15:18]))) PAR[, 15] <- convert(PAR$V, "joules")
# Test for availability of the EoS parameters
- hasEOS <- any(!is.na(PAR[, 14:21]))
+ hasEOS <- any(!is.na(PAR[, 15:22]))
# If at least one of the EoS parameters is available, zero out any NA's in the rest
- if(hasEOS) PAR[, 14:21][, is.na(PAR[, 14:21])] <- 0
+ if(hasEOS) PAR[, 15:22][, is.na(PAR[, 15:22])] <- 0
}
# Compute values of omega(P,T) from those of omega(Pr,Tr)
# Using g function etc. (Shock et al., 1992 and others)
Modified: pkg/CHNOSZ/R/info.R
===================================================================
--- pkg/CHNOSZ/R/info.R 2022-09-19 02:30:26 UTC (rev 741)
+++ pkg/CHNOSZ/R/info.R 2022-09-19 04:03:34 UTC (rev 742)
@@ -195,7 +195,7 @@
# Use new OBIGT2eos function here
this <- OBIGT2eos(this, this$state)
- if(all(is.na(this[, 9:21])) & this$name != "water") {
+ if(all(is.na(this[, 10:22])) & this$name != "water") {
# Get G, H, S, and V for minerals with Berman parameters 20220203
Bermandat <- Berman()
Bermandat <- Bermandat[Bermandat$name == this$name, ]
@@ -204,14 +204,14 @@
} else isBerman <- FALSE
# Identify any missing GHS values
- naGHS <- is.na(this[9:11])
+ naGHS <- is.na(this[10:12])
# A missing one of G, H or S can cause problems for subcrt calculations at high T
if(sum(naGHS)==1) {
# calculate a single missing one of G, H, or S from the others
- GHS <- as.numeric(GHS(as.character(this$formula), G=this[,9], H=this[,10], S=this[,11], E_units=this$E_units))
- message("info.numeric: ", colnames(this)[9:11][naGHS], " of ",
+ GHS <- as.numeric(GHS(as.character(this$formula), G = this[, 10], H = this[, 11], S = this[, 12], E_units=this$E_units))
+ message("info.numeric: ", colnames(this)[10:12][naGHS], " of ",
this$name, "(", this$state, ") is NA; set to ", round(GHS[naGHS],2), " ", this$E_units, " mol-1")
- this[, which(naGHS)+8] <- GHS[naGHS]
+ this[, which(naGHS) + 9] <- GHS[naGHS]
}
# Perform consistency checks for GHS and EOS parameters if check.it = TRUE
Modified: pkg/CHNOSZ/R/protein.info.R
===================================================================
--- pkg/CHNOSZ/R/protein.info.R 2022-09-19 02:30:26 UTC (rev 741)
+++ pkg/CHNOSZ/R/protein.info.R 2022-09-19 04:03:34 UTC (rev 742)
@@ -83,7 +83,7 @@
OBIGT_state <- paste(OBIGT$name, OBIGT$state)
igroup <- match(groups_state, OBIGT_state)
# the properties are in columns 9-21 of thermo()$OBIGT
- groupprops <- OBIGT[igroup, 9:21]
+ groupprops <- OBIGT[igroup, 10:22]
# the elements in each of the groups
groupelements <- i2A(igroup)
# a function to work on a single row of aa
@@ -105,12 +105,15 @@
f <- as.chemical.formula(f.in)
# now the species name
name <- paste(aa$protein, aa$organism, sep="_")
- # make some noise for the user
+ # tell the user about it
message("protein.OBIGT: found ", appendLF=FALSE)
message(name, " (", f, ", ", appendLF=FALSE)
message(round(length, 3), " residues)")
ref <- aa$ref
- header <- data.frame(name=name, abbrv=NA, formula=f, state=state, ref1=ref, ref2=NA, date=NA, E_units = "cal", stringsAsFactors=FALSE)
+ # Include 'model' column 20220919
+ model <- ifelse(state == "aq", "HKF", "CGL")
+ header <- data.frame(name = name, abbrv = NA, formula = f, state = state, ref1 = ref, ref2 = NA,
+ date = NA, model = model, E_units = "cal", stringsAsFactors = FALSE)
eosout <- cbind(header, eos)
return(eosout)
}
Modified: pkg/CHNOSZ/R/util.data.R
===================================================================
--- pkg/CHNOSZ/R/util.data.R 2022-09-19 02:30:26 UTC (rev 741)
+++ pkg/CHNOSZ/R/util.data.R 2022-09-19 04:03:34 UTC (rev 742)
@@ -357,7 +357,7 @@
ina <- is.na(ispecies)
if(any(ina)) stop(paste("group(s)", paste(colnames(thisdat)[igroup][ina], collapse=" "), "not found in", thisdat$state, "state"))
# group additivity of properties and parameters: add contributions from all groups
- thiseos <- t(colSums(get("thermo", CHNOSZ)$OBIGT[ispecies, 9:21] * as.numeric(thisdat[, igroup])))
+ thiseos <- t(colSums(get("thermo", CHNOSZ)$OBIGT[ispecies, 10:22] * as.numeric(thisdat[, igroup])))
# group additivity of chemical formula
formula <- as.chemical.formula(colSums(i2A(ispecies) * as.numeric(thisdat[, igroup])))
# check if the formula is the same as in the file
@@ -411,15 +411,15 @@
# remove scaling factors for the HKF species, but not for the AD species
# protect this by an if statement to workaround error in subassignment to empty subset of data frame in R < 3.6.0
# (https://bugs.r-project.org/bugzilla/show_bug.cgi?id=17483) 20190302
- if(any(!isAD)) OBIGT[!isAD, 14:21] <- t(t(OBIGT[!isAD, 14:21]) * 10^c(-1,2,0,4,0,4,5,0))
+ if(any(!isAD)) OBIGT[!isAD, 15:22] <- t(t(OBIGT[!isAD, 15:22]) * 10^c(-1,2,0,4,0,4,5,0))
# for AD species, set NA values in remaining columns (for display only)
- if(any(isAD)) OBIGT[isAD, 17:20] <- NA
+ if(any(isAD)) OBIGT[isAD, 18:21] <- NA
# if all of the species are AD, change the variable names
- if(all(isAD)) colnames(OBIGT)[14:21] <- c('a','b','xi','XX1','XX2','XX3','XX4','Z')
- else colnames(OBIGT)[14:21] <- c('a1','a2','a3','a4','c1','c2','omega','Z')
+ if(all(isAD)) colnames(OBIGT)[15:22] <- c('a','b','xi','XX1','XX2','XX3','XX4','Z')
+ else colnames(OBIGT)[15:22] <- c('a1','a2','a3','a4','c1','c2','omega','Z')
} else {
- OBIGT[,14:21] <- t(t(OBIGT[,14:21]) * 10^c(0,-3,5,0,-5,0,0,0))
- colnames(OBIGT)[14:21] <- c('a','b','c','d','e','f','lambda','T')
+ OBIGT[, 15:22] <- t(t(OBIGT[, 15:22]) * 10^c(0,-3,5,0,-5,0,0,0))
+ colnames(OBIGT)[15:22] <- c('a','b','c','d','e','f','lambda','T')
}
if(toJoules) {
# Convert parameters from calories to Joules 20220325
@@ -427,8 +427,8 @@
ical <- OBIGT$E_units == "cal"
if(any(ical)) {
# We only convert column 20 for aqueous species (omega), not for cgl species (lambda) 20190903
- if(identical(state, "aq")) OBIGT[ical, c(9:12, 14:20)] <- convert(OBIGT[ical, c(9:12, 14:20)], "J")
- else OBIGT[ical, c(9:12, 14:19)] <- convert(OBIGT[ical, c(9:12, 14:19)], "J")
+ if(identical(state, "aq")) OBIGT[ical, c(10:13, 15:21)] <- convert(OBIGT[ical, c(10:13, 15:21)], "J")
+ else OBIGT[ical, c(10:13, 15:20)] <- convert(OBIGT[ical, c(10:13, 15:20)], "J")
# Also update the E_units column 20220325
OBIGT$E_units[ical] <- "J"
}
@@ -438,15 +438,15 @@
# for use esp. by subcrt because NA for one of G, H or S
# will preclude calculations at high T
# which entries are missing just one
- imiss <- which(rowSums(is.na(OBIGT[,9:11]))==1)
+ imiss <- which(rowSums(is.na(OBIGT[, 10:12])) == 1)
if(length(imiss) > 0) {
for(i in 1:length(imiss)) {
# calculate the missing value from the others
ii <- imiss[i]
- GHS <- as.numeric(GHS(as.character(OBIGT$formula[ii]), G=OBIGT[ii,9], H=OBIGT[ii,10], S=OBIGT[ii,11],
+ GHS <- as.numeric(GHS(as.character(OBIGT$formula[ii]), G = OBIGT[ii, 10], H = OBIGT[ii, 11], S = OBIGT[ii, 12],
E_units = ifelse(toJoules, "J", OBIGT$E_units[ii])))
- icol <- which(is.na(OBIGT[ii,9:11]))
- OBIGT[ii,icol+8] <- GHS[icol]
+ icol <- which(is.na(OBIGT[ii, 10:12]))
+ OBIGT[ii, icol + 9] <- GHS[icol]
}
}
}
Modified: pkg/CHNOSZ/inst/NEWS.Rd
===================================================================
--- pkg/CHNOSZ/inst/NEWS.Rd 2022-09-19 02:30:26 UTC (rev 741)
+++ pkg/CHNOSZ/inst/NEWS.Rd 2022-09-19 04:03:34 UTC (rev 742)
@@ -12,11 +12,22 @@
% links to vignettes 20220723
\newcommand{\viglink}{\ifelse{html}{\out{<a href="../CHNOSZ/doc/#1.html"><strong>#1.Rmd</strong></a>}}{\bold{#1.Rmd}}}
-\section{Changes in CHNOSZ version 1.9.9-32 (2022-09-18)}{
+\section{Changes in CHNOSZ version 1.9.9-34 (2022-09-19)}{
- \subsection{MAJOR CHANGE}{
+ \subsection{MAJOR USER-VISIBLE CHANGES}{
\itemize{
+ \item A \code{model} column has been added to the OBIGT thermodynamic
+ database. This specifies the model for calculating standard thermodynamic
+ properties and supersedes the heuristics for determining the model to use
+ based on values in other columns. Currently used models are \samp{H2O}
+ (water), \samp{HKF} (Helgeson-Kirkham-Flowers), \samp{CGL} (general heat
+ capacity equation for crystalline, gas, and liquid species),
+ \samp{Berman} (Berman equations), \samp{AD} (Akinfiev-Diamond), and
+ \samp{DEW} (Deep-Earth Water model). All OBIGT data files that can be
+ read using \code{add.OBIGT()} must have this column; there is no
+ back-compatibility support for data files in the older format.
+
\item Units of Joules instead of calories are now used by default for the
thermodynamic properties output by \code{subcrt()}. That is,
\code{E.units("J")} is the default setting. User scripts that implicitly
@@ -23,10 +34,6 @@
depend on the previous default setting of \code{E.units("cal")} may need
to be modified to produce expected output.
- \item As much as possible, functions in CHNOSZ have been modified to use
- Joules in internal variables. In particular, the value of the gas
- constant is based on Joules in \code{convert()} and other functions.
-
}
}
@@ -151,6 +158,10 @@
\subsection{OTHER CHANGES}{
\itemize{
+ \item As much as possible, functions in CHNOSZ have been modified to use
+ Joules in internal variables. In particular, the value of the gas
+ constant is based on Joules in \code{convert()} and other functions.
+
\item Add a \strong{zap} argument to \code{mod.OBIGT()} to clear
parameters of preexisting species (used by \code{logB_to_OBIGT()}).
Modified: pkg/CHNOSZ/inst/extdata/Berman/testing/BA96_OBIGT.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/Berman/testing/BA96_OBIGT.csv 2022-09-19 02:30:26 UTC (rev 741)
+++ pkg/CHNOSZ/inst/extdata/Berman/testing/BA96_OBIGT.csv 2022-09-19 04:03:34 UTC (rev 742)
@@ -1,21 +1,21 @@
-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
-almandine,Alm,Si3Fe3Al2O12,cr,BA96.1,NA,03.Oct.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-anthophyllite,Ath,Mg7Si8O24H2,cr,BA96.1,NA,01.Oct.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-cordierite,Cd,Mg2Al4Si5O18,cr,Ber88,BA96.2,01.Oct.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-enstatite,En,MgSiO3,cr,Ber88,BA96.2,01.Oct.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-fayalite,Fa,Fe2SiO4,cr,BA96.1,NA,01.Oct.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-ferrosilite,Fsl,SiFeO3,cr,BA96.1,NA,01.Oct.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-forsterite,Fo,Mg2SiO4,cr,Ber88,BA96.3,01.Oct.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-hematite,Hm,Fe2O3,cr,Ber88,BA96.2,01.Oct.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-ilmenite,Ilm,FeTiO3,cr,Ber88,BA96.4,03.Oct.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-magnetite,Mt,Fe3O4,cr,Ber88,BA96.2,01.Oct.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-pyrope,Py,Mg3Al2Si3O12,cr,Ber88,BA96.3,01.Oct.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-rutile,Rt,TiO2,cr,Ber88,BA96.2,01.Oct.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-spinel,Sp,MgAl2O4,cr,Ber88,BA96.3,01.Oct.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-talc,Tc,Mg3Si4O12H2,cr,Ber88,BA96.4,01.Oct.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-Fe-cordierite,fCd,Fe2Al4Si5O18,cr,BA96,NA,12.Dec.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-geikelite,Gk,MgTiO3,cr,BA96,NA,12.Dec.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-hercynite,Hc,FeAl2O4,cr,BA96,NA,12.Dec.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-iron-a,aFe,Fe,cr,BA96,NA,12.Dec.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-iron-g,gFe,Fe,cr,BA96,NA,12.Dec.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-orthocorundum,Ok,Al2O3,cr,BA96,NA,12.Dec.17,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+name,abbrv,formula,state,ref1,ref2,date,model,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
+almandine,Alm,Si3Fe3Al2O12,cr,BA96.1,NA,03.Oct.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+anthophyllite,Ath,Mg7Si8O24H2,cr,BA96.1,NA,01.Oct.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+cordierite,Cd,Mg2Al4Si5O18,cr,Ber88,BA96.2,01.Oct.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+enstatite,En,MgSiO3,cr,Ber88,BA96.2,01.Oct.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+fayalite,Fa,Fe2SiO4,cr,BA96.1,NA,01.Oct.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+ferrosilite,Fsl,SiFeO3,cr,BA96.1,NA,01.Oct.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+forsterite,Fo,Mg2SiO4,cr,Ber88,BA96.3,01.Oct.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+hematite,Hm,Fe2O3,cr,Ber88,BA96.2,01.Oct.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+ilmenite,Ilm,FeTiO3,cr,Ber88,BA96.4,03.Oct.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+magnetite,Mt,Fe3O4,cr,Ber88,BA96.2,01.Oct.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+pyrope,Py,Mg3Al2Si3O12,cr,Ber88,BA96.3,01.Oct.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+rutile,Rt,TiO2,cr,Ber88,BA96.2,01.Oct.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+spinel,Sp,MgAl2O4,cr,Ber88,BA96.3,01.Oct.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+talc,Tc,Mg3Si4O12H2,cr,Ber88,BA96.4,01.Oct.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+Fe-cordierite,fCd,Fe2Al4Si5O18,cr,BA96,NA,12.Dec.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+geikelite,Gk,MgTiO3,cr,BA96,NA,12.Dec.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+hercynite,Hc,FeAl2O4,cr,BA96,NA,12.Dec.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+iron-a,aFe,Fe,cr,BA96,NA,12.Dec.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+iron-g,gFe,Fe,cr,BA96,NA,12.Dec.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
+orthocorundum,Ok,Al2O3,cr,BA96,NA,12.Dec.17,Berman,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/AD.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/AD.csv 2022-09-19 02:30:26 UTC (rev 741)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/AD.csv 2022-09-19 04:03:34 UTC (rev 742)
@@ -1,25 +1,25 @@
-name,abbrv,formula,state,ref1,ref2,date,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
-Ar,AD,Ar,aq,AD03.1,NA,2019-02-20,J,NA,NA,NA,NA,NA,-8.5139,11.921,0.0733,NA,NA,NA,NA,NA
-H2S,AD,H2S,aq,AD03.1,NA,2019-02-20,J,NA,NA,NA,NA,NA,-13.4046,13.8582,-0.2029,NA,NA,NA,NA,NA
-O2,AD,O2,aq,AD03.1,NA,2019-02-20,J,NA,NA,NA,NA,NA,-9.754,12.9411,0.026,NA,NA,NA,NA,NA
-N2,AD,N2,aq,AD03.1,NA,2019-02-20,J,NA,NA,NA,NA,NA,-11.538,14.6278,-0.032,NA,NA,NA,NA,NA
-NH3,AD,NH3,aq,AD03.1,NA,2019-02-20,J,NA,NA,NA,NA,NA,-4.7245,4.9782,-0.0955,NA,NA,NA,NA,NA
-H2,AD,H2,aq,AD03.1,NA,2019-02-20,J,NA,NA,NA,NA,NA,-8.4596,10.8301,0.309,NA,NA,NA,NA,NA
-CH4,AD,CH4,aq,AD03.1,NA,2019-02-20,J,NA,NA,NA,NA,NA,-11.8462,14.8615,-0.1131,NA,NA,NA,NA,NA
-CO2,AD,CO2,aq,AD03.1,NA,2019-02-20,J,NA,NA,NA,NA,NA,-8.8321,11.2684,-0.085,NA,NA,NA,NA,NA
-benzene,AD,C6H6,aq,AD03.1,NA,2019-02-20,J,NA,NA,NA,NA,NA,-21.0084,22.934,-1.101,NA,NA,NA,NA,NA
-HCl,AD,HCl,aq,AD03.1,NA,2019-02-20,J,NA,NA,NA,NA,NA,11.642,-7.4244,-0.28,NA,NA,NA,NA,NA
-Ne,AD,Ne,aq,AD03.2,NA,2019-02-21,J,4565,NA,16.74,NA,20.4,1.0014,4.7976,0.5084,NA,NA,NA,NA,NA
-ethylene,AD,C2H4,aq,AD03.2,NA,2019-02-21,J,19450,NA,28.7,NA,45.5,-16.8037,18.846,-0.4499,NA,NA,NA,NA,NA
-ethane,AD,C2H6,aq,AD03.2,NA,2019-02-21,J,-4141,NA,26.75,NA,51.2,-16.3482,20.0628,-0.6091,NA,NA,NA,NA,NA
-propane,AD,C3H8,aq,AD03.2,NA,2019-02-21,J,-2021,NA,33.49,NA,67,-25.3879,28.2616,-1.1471,NA,NA,NA,NA,NA
-butane,AD,C4H10,aq,AD03.2,NA,2019-02-21,J,99,NA,39.66,NA,82.8,-33.8492,36.1457,-1.6849,NA,NA,NA,NA,NA
-benzene,AD,C6H6,aq,AD03.2,NA,2019-02-21,J,32000,NA,35.62,NA,83.5,-39.109,37.5421,-1.9046,NA,NA,NA,NA,NA
-HF,AD,HF,aq,AD03.2,NA,2019-02-21,J,-71662,NA,22.5,NA,12.5,3.0888,-3.5714,0.1008,NA,NA,NA,NA,NA
-SO2,AD,SO2,aq,AD03.2,NA,2019-02-21,J,-71980,NA,38.7,NA,38.5,-14.5223,14.3512,-0.4295,NA,NA,NA,NA,NA
-B(OH)3,AD,B(OH)3,aq,AP14,NA,2019-02-22,J,NA,NA,NA,NA,NA,-4.2561,4.0194,-1.057,NA,NA,NA,NA,NA
-Si(OH)4,AD,Si(OH)4,aq,AP14,NA,2019-02-22,J,NA,NA,NA,NA,NA,0.9285,-0.9409,-1.8933,NA,NA,NA,NA,NA
-As(OH)3,AD,As(OH)3,aq,AP14,NA,2019-02-22,J,NA,NA,NA,NA,NA,-9.903,7.6818,-1.23,NA,NA,NA,NA,NA
-B(OH)3,NA,B(OH)3,gas,AP14,NA,2019-02-22,cal,-222523.9,NA,66.589,NA,0,46.7734,-0.097,0.5932,-522.4665,0,0,0,1000
-Si(OH)4,NA,Si(OH)4,gas,AP14,NA,2019-02-22,cal,-296285.9,NA,82.784,NA,0,22.9685,37.6434,-4.4407,0,-2.7782,7.923E-09,3,1000
-As(OH)3,NA,As(OH)3,gas,AP14,NA,2019-02-22,cal,-143112.8,NA,73.599,NA,0,22.6338,-16.3623,-3.7213,0,-1.0194,2.7414E-09,3,1000
+name,abbrv,formula,state,ref1,ref2,date,model,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
+Ar,AD,Ar,aq,AD03.1,NA,2019-02-20,AD,J,NA,NA,NA,NA,NA,-8.5139,11.921,0.0733,NA,NA,NA,NA,NA
+H2S,AD,H2S,aq,AD03.1,NA,2019-02-20,AD,J,NA,NA,NA,NA,NA,-13.4046,13.8582,-0.2029,NA,NA,NA,NA,NA
+O2,AD,O2,aq,AD03.1,NA,2019-02-20,AD,J,NA,NA,NA,NA,NA,-9.754,12.9411,0.026,NA,NA,NA,NA,NA
+N2,AD,N2,aq,AD03.1,NA,2019-02-20,AD,J,NA,NA,NA,NA,NA,-11.538,14.6278,-0.032,NA,NA,NA,NA,NA
+NH3,AD,NH3,aq,AD03.1,NA,2019-02-20,AD,J,NA,NA,NA,NA,NA,-4.7245,4.9782,-0.0955,NA,NA,NA,NA,NA
+H2,AD,H2,aq,AD03.1,NA,2019-02-20,AD,J,NA,NA,NA,NA,NA,-8.4596,10.8301,0.309,NA,NA,NA,NA,NA
+CH4,AD,CH4,aq,AD03.1,NA,2019-02-20,AD,J,NA,NA,NA,NA,NA,-11.8462,14.8615,-0.1131,NA,NA,NA,NA,NA
+CO2,AD,CO2,aq,AD03.1,NA,2019-02-20,AD,J,NA,NA,NA,NA,NA,-8.8321,11.2684,-0.085,NA,NA,NA,NA,NA
+benzene,AD,C6H6,aq,AD03.1,NA,2019-02-20,AD,J,NA,NA,NA,NA,NA,-21.0084,22.934,-1.101,NA,NA,NA,NA,NA
+HCl,AD,HCl,aq,AD03.1,NA,2019-02-20,AD,J,NA,NA,NA,NA,NA,11.642,-7.4244,-0.28,NA,NA,NA,NA,NA
+Ne,AD,Ne,aq,AD03.2,NA,2019-02-21,AD,J,4565,NA,16.74,NA,20.4,1.0014,4.7976,0.5084,NA,NA,NA,NA,NA
+ethylene,AD,C2H4,aq,AD03.2,NA,2019-02-21,AD,J,19450,NA,28.7,NA,45.5,-16.8037,18.846,-0.4499,NA,NA,NA,NA,NA
+ethane,AD,C2H6,aq,AD03.2,NA,2019-02-21,AD,J,-4141,NA,26.75,NA,51.2,-16.3482,20.0628,-0.6091,NA,NA,NA,NA,NA
+propane,AD,C3H8,aq,AD03.2,NA,2019-02-21,AD,J,-2021,NA,33.49,NA,67,-25.3879,28.2616,-1.1471,NA,NA,NA,NA,NA
+butane,AD,C4H10,aq,AD03.2,NA,2019-02-21,AD,J,99,NA,39.66,NA,82.8,-33.8492,36.1457,-1.6849,NA,NA,NA,NA,NA
+benzene,AD,C6H6,aq,AD03.2,NA,2019-02-21,AD,J,32000,NA,35.62,NA,83.5,-39.109,37.5421,-1.9046,NA,NA,NA,NA,NA
+HF,AD,HF,aq,AD03.2,NA,2019-02-21,AD,J,-71662,NA,22.5,NA,12.5,3.0888,-3.5714,0.1008,NA,NA,NA,NA,NA
+SO2,AD,SO2,aq,AD03.2,NA,2019-02-21,AD,J,-71980,NA,38.7,NA,38.5,-14.5223,14.3512,-0.4295,NA,NA,NA,NA,NA
+B(OH)3,AD,B(OH)3,aq,AP14,NA,2019-02-22,AD,J,NA,NA,NA,NA,NA,-4.2561,4.0194,-1.057,NA,NA,NA,NA,NA
+Si(OH)4,AD,Si(OH)4,aq,AP14,NA,2019-02-22,AD,J,NA,NA,NA,NA,NA,0.9285,-0.9409,-1.8933,NA,NA,NA,NA,NA
+As(OH)3,AD,As(OH)3,aq,AP14,NA,2019-02-22,AD,J,NA,NA,NA,NA,NA,-9.903,7.6818,-1.23,NA,NA,NA,NA,NA
+B(OH)3,NA,B(OH)3,gas,AP14,NA,2019-02-22,CGL,cal,-222523.9,NA,66.589,NA,0,46.7734,-0.097,0.5932,-522.4665,0,0,0,1000
+Si(OH)4,NA,Si(OH)4,gas,AP14,NA,2019-02-22,CGL,cal,-296285.9,NA,82.784,NA,0,22.9685,37.6434,-4.4407,0,-2.7782,7.923E-09,3,1000
+As(OH)3,NA,As(OH)3,gas,AP14,NA,2019-02-22,CGL,cal,-143112.8,NA,73.599,NA,0,22.6338,-16.3623,-3.7213,0,-1.0194,2.7414E-09,3,1000
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/AS04.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/AS04.csv 2022-09-19 02:30:26 UTC (rev 741)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/AS04.csv 2022-09-19 04:03:34 UTC (rev 742)
@@ -1,4 +1,4 @@
-name,abbrv,formula,state,ref1,ref2,date,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
-H4SiO4,NA,H4SiO4,aq,Ste01,NA,2006-08-31,cal,-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
-SiO2,NA,SiO2,aq,AS04,NA,2019-02-08,cal,-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,OBIGT.8,2019-02-08,cal,-243151,-276276,-1.871675,-21,5,2.9735,-0.5158,5.9467,-2.7575,8.1489,-7.3123,1.5511,-1
+name,abbrv,formula,state,ref1,ref2,date,model,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
+H4SiO4,NA,H4SiO4,aq,Ste01,NA,2006-08-31,HKF,cal,-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
+SiO2,NA,SiO2,aq,AS04,NA,2019-02-08,HKF,cal,-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,OBIGT.8,2019-02-08,HKF,cal,-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/Berman_cr.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/Berman_cr.csv 2022-09-19 02:30:26 UTC (rev 741)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/Berman_cr.csv 2022-09-19 04:03:34 UTC (rev 742)
@@ -1,93 +1,93 @@
-name,abbrv,formula,state,ref1,ref2,date,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
-akermanite,Ak,Ca2MgSi2O7,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-albite,Ab,NaAlSi3O8,cr,Ber88,SHD91,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"albite,high",hAb,NaAlSi3O8,cr,Ber88,SHD91,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"albite,low",lAb,NaAlSi3O8,cr,Ber88,SHD91,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-almandine,Alm,Si3Fe3Al2O12,cr,Ber88,Ber90.1,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-andalusite,And,Al2SiO5,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-anorthite,An,Al2CaSi2O8,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-anthophyllite,Ath,Mg7Si8O24H2,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-antigorite,Atg,Mg48Si34O99H62O48,cr,Ber88,BDat17.1,2017-10-09,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-brucite,Brc,MgO2H2,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-Ca-Al-pyroxene,CTs,CaAl2SiO6,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-calcite,Cal,CaCO3,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-chrysotile,Ctl,Mg3Si2O9H4,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-clinochlore,Chl,Mg5Al2Si3O18H8,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-coesite,Coe,SiO2,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-cordierite,Crd,Mg2Al4Si5O18,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-corundum,Crn,Al2O3,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"cristobalite,alpha",aCrs,SiO2,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"cristobalite,beta",bCrs,SiO2,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-diaspore,Dsp,AlO2H,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-diopside,Di,MgCaSi2O6,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-dolomite,Dol,MgCaC2O6,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"enstatite,clino",Cen,MgSiO3,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-enstatite,En,MgSiO3,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"enstatite,proto",pEn,MgSiO3,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-fayalite,Fa,Fe2SiO4,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-ferrosilite,Fs,SiFeO3,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-forsterite,Fo,Mg2SiO4,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-gehlenite,Gh,Al2Ca2SiO7,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-grossular,Grs,Ca3Al2Si3O12,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-hematite,Hem,Fe2O3,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-ilmenite,Ilm,FeTiO3,cr,Ber88,Ber90.1,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-jadeite,Jd,NaAlSi2O6,cr,Ber88,SHD91,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-kaolinite,Kln,Al2Si2O9H4,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-kyanite,Ky,Al2SiO5,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-lawsonite,Lws,CaAl2Si2O10H4,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-lime,Lm,CaO,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-magnesite,Mgs,MgCO3,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-magnetite,Mag,Fe3O4,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-margarite,Mrg,CaAl4Si2O12H2,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-meionite,Mei,Ca4Al6Si6O27C,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-merwinite,Mw,Ca3MgSi2O8,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-monticellite,Mtc,CaMgSiO4,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-muscovite,Ms,KAl3Si3O12H2,cr,Ber88,SHD91,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-paragonite,Pg,NaAl3Si3O12H2,cr,Ber88,SHD91,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-periclase,Per,MgO,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-phlogopite,Phl,KMg3AlSi3O12H2,cr,Ber88,SHD91.1,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-K-feldspar,Kfs,KAlSi3O8,cr,Ber88,SHD91,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"K-feldspar,high",Sa,KAlSi3O8,cr,Ber88,SHD91,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"K-feldspar,low",Mc,KAlSi3O8,cr,Ber88,SHD91,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-prehnite,Prh,Ca2Al2Si3O12H2,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-pyrope,Prp,Mg3Al2Si3O12,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-pyrophyllite,Prl,Al2Si4O12H2,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-quartz,Qz,SiO2,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"quartz,beta",bQz,SiO2,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-rutile,Rt,TiO2,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-sillimanite,Sil,Al2SiO5,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-sphene,Spn,CaTiSiO5,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-spinel,Spl,MgAl2O4,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-talc,Tlc,Mg3Si4O12H2,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-tremolite,Tr,Ca2Mg5Si8O24H2,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"tridymite,high",hTrd,SiO2,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-"tridymite,low",lTrd,SiO2,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-wollastonite,Wo,CaSiO3,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-pseudowollastonite,pWo,CaSiO3,cr,Ber88,NA,2017-10-01,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-annite,Ann,Si3Fe3AlKH2O12,cr,Ber90,SHD91.2,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-fluormuscovite,Flms,KAl3Si3O10F2,cr,ZS92,NA,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-fluorphlogopite,Fphl,KMg3AlSi3O10F2,cr,ZS92,NA,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-fluorannite,Flann,Si3Fe3AlKO10F2,cr,ZS92,NA,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-fluortremolite,Fltr,Ca2Mg5Si8O22F2,cr,ZS92,NA,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-fluorapatite,Flap,Ca5P3O12F,cr,ZS92,NA,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-hydroxyapatite,Hyap,Ca5P3O13H,cr,ZS92,NA,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-chlorapatite,Clap,Ca5P3O12Cl,cr,ZS92,NA,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-fluortalc,Fltlc,Mg3Si4O10F2,cr,ZS92,NA,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-chlorphlogopite,Cphl,KMg3AlSi3O10Cl2,cr,ZS92,NA,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-chlorannite,Clann,Si3Fe3AlKO10Cl2,cr,ZS92,NA,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-glaucophane,Gln,Na2Al2Mg3Si8O24H2,cr,Eva90,JUN92,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-pumpellyite,Pmp,Ca4Al5MgSi6O28H7,cr,Eva90,JUN92,2017-10-03,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-aragonite,Arg,CaCO3,cr,FDM+14.1,NA,2017-10-08,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-hedenbergite,Hd,CaFeSi2O6,cr,DS10,NA,2017-11-08,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-andradite,Adr,Ca3Fe2Si3O12,cr,DS10,NA,2017-11-08,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-ferro-actinolite,Fac,Ca2Fe5Si8O22(OH)2,cr,DS10,NA,2017-11-08,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-grunerite,Gru,Fe7Si8O22(OH)2,cr,DS10,NA,2017-11-08,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-ilvaite,Ilv,CaFe2FeSi2O7O(OH),cr,DS10,NA,2017-11-08,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-sudoite,Sud,Mg2Al4Si3O10(OH)8,cr,VGT92,NA,2019-03-06,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-daphnite,Dph,Fe5Al2Si3O10(OH)8,cr,VPT01,NA,2019-03-06,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-Mg-amesite,Mg-Ame,Mg4Al4Si2O10(OH)8,cr,VPT01,NA,2019-03-06,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
-Fe-amesite,Fe-Ame,Fe4Al4Si2O10(OH)8,cr,VPV05,NA,2019-03-06,J,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA,NA
[TRUNCATED]
To get the complete diff run:
svnlook diff /svnroot/chnosz -r 742
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