Fix up OBIGT and FAQ for T limit of Cp equations

git-svn-id: svn://scm.r-forge.r-project.org/svnroot/chnosz/pkg/CHNOSZ@812 edb9625f-4e0d-4859-8d74-9fd3b1da38cb

DESCRIPTION

@@ -1,6 +1,6 @@
 Date: 2023-11-15
 Package: CHNOSZ
-Version: 2.0.0-31
+Version: 2.0.0-32
 Title: Thermodynamic Calculations and Diagrams for Geochemistry
 Authors@R: c(
     person("Jeffrey", "Dick", , "[email protected]", role = c("aut", "cre"),

R/subcrt.R

@@ -403,7 +403,6 @@ subcrt <- function(species, coeff = 1, state = NULL, property = c("logK", "G", "
                 } else {
                   message(paste0("subcrt: G is set to NA for ", myname, "(", mystate, ") above its stability limit of ", Ttr, " K (use exceed.Ttr = TRUE to output G)"))
                   p.cgl[[ncgl[i]]]$G[T > Ttr] <- NA
-                  print(p.cgl)
                 }
             } else {
               message(paste0("subcrt: showing G for ", myname, "(", mystate, ") above its stability limit of ", Ttr, " K (use exceed.Ttr = FALSE to prevent this)"))

inst/NEWS.Rd

@@ -15,7 +15,7 @@
 \newcommand{\Cp}{\ifelse{latex}{\eqn{C_P}}{\ifelse{html}{\out{<I>C<sub>P</sub></I>}}{Cp}}}
 \newcommand{\DG0}{\ifelse{latex}{\eqn{{\Delta}G^{\circ}}}{\ifelse{html}{\out{&Delta;<I>G</I>&deg;}}{ΔG°}}}
 
-\section{Changes in CHNOSZ version 2.0.0-31 (2023-11-15)}{
+\section{Changes in CHNOSZ version 2.0.0-32 (2023-11-15)}{
 
     \itemize{
 

inst/extdata/OBIGT/AD.csv

@@ -20,6 +20,6 @@ SO2,NA,SO2,aq,AD03.2,NA,2019-02-21,AD,J,-71980,NA,38.7,NA,38.5,-14.5223,14.3512,
 B(OH)3,NA,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,NA,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,NA,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,-9.7E-05,59320,-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,0,22.9685,0.0376434,-444070,0,-2.7782E-05,7.923E-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,-0.0163623,-372130,0,-1.0194E-05,2.7414E-09,3,1000
+B(OH)3,NA,B(OH)3,gas,AP14,NA,2019-02-22,CGL,cal,-222523.9,NA,66.589,NA,0,46.7734,-9.7E-05,59320,-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,0,22.9685,0.0376434,-444070,0,-2.7782E-05,7.923E-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,-0.0163623,-372130,0,-1.0194E-05,2.7414E-09,3,-1000

inst/extdata/OBIGT/inorganic_gas.csv

@@ -1,19 +1,19 @@
 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
-argon,Ar,Ar,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,37.008,NA,0,4.968,0,0,0,0,0,0,8000
-"carbon dioxide",CO2,CO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-94254,-94051,51.085,NA,0,10.57,0.0021,-206000,0,0,0,0,2500
-hydrogen,H2,H2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,31.234,NA,0,6.52,0.00078,12000,0,0,0,0,3000
-"hydrogen sulfide",H2S,H2S,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-8021,-4931,49.185,NA,0,7.81,0.00296,-46000,0,0,0,0,2300
-helium,He,He,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,30.151,NA,0,4.968,0,0,0,0,0,0,8000
-krypton,Kr,Kr,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,39.217,NA,0,4.968,0,0,0,0,0,0,8000
-nitrogen,N2,N2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,45.796,NA,0,6.83,0.0009,-12000,0,0,0,0,3000
-neon,Ne,Ne,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,34.973,NA,0,4.968,0,0,0,0,0,0,8000
-ammonia,NH3,NH3,gas,WEP+82,Kel60,1989-07-26,CGL,cal,-3932,-11021,46,NA,0,7.11,0.006,-37000,0,0,0,0,1800
-oxygen,O2,O2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,49.029,NA,0,7.16,0.001,-40000,0,0,0,0,3000
-radon,Rn,Rn,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,42.12,NA,0,4.968,0,0,0,0,0,0,3000
-sulfur,S2,S2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,18953,30681,54.54,NA,0,8.72,0.00016,-90000,0,0,0,0,3000
-"sulfur dioxide",SO2,SO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-71748,-70944,59.33,NA,0,11.04,0.00188,-184000,0,0,0,0,2000
-xenon,Xe,Xe,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,40.555,NA,0,4.968,0,0,0,0,0,0,8000
-"nitric oxide",NA,NO,gas,WEP+82,AS01,2007-06-17,CGL,cal,20690,21570,50.373,7.12,0,6.2954,0.0018362,24880,0,0,0,0,1000
-"nitrous oxide",NA,N2O,gas,WEP+82,AS01,2007-06-17,CGL,cal,24903,19610,52.545,9.2,0,9.8334,0.0035123,-149160,0,0,0,0,1000
-"hydrogen chloride",NA,HCl,gas,RH95.1,NA,2019-02-20,CGL,cal,-22777.2,-22060.2,44.67,6.96,0,4.1539,0.0027844,-1815.7,35.3011,-4.904E-07,0,0,2500
-"hydrogen fluoride",NA,HF,gas,RH95.1,NA,2019-02-21,CGL,cal,-65822.2,-65320.3,41.534,6.965,0,1.636,0.0031095,-98180,95.7696,-4.567E-07,0,0,2500
+argon,Ar,Ar,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,37.008,NA,0,4.968,0,0,0,0,0,0,-8000
+"carbon dioxide",CO2,CO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-94254,-94051,51.085,NA,0,10.57,0.0021,-206000,0,0,0,0,-2500
+hydrogen,H2,H2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,31.234,NA,0,6.52,0.00078,12000,0,0,0,0,-3000
+"hydrogen sulfide",H2S,H2S,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-8021,-4931,49.185,NA,0,7.81,0.00296,-46000,0,0,0,0,-2300
+helium,He,He,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,30.151,NA,0,4.968,0,0,0,0,0,0,-8000
+krypton,Kr,Kr,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,39.217,NA,0,4.968,0,0,0,0,0,0,-8000
+nitrogen,N2,N2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,45.796,NA,0,6.83,0.0009,-12000,0,0,0,0,-3000
+neon,Ne,Ne,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,34.973,NA,0,4.968,0,0,0,0,0,0,-8000
+ammonia,NH3,NH3,gas,WEP+82,Kel60,1989-07-26,CGL,cal,-3932,-11021,46,NA,0,7.11,0.006,-37000,0,0,0,0,-1800
+oxygen,O2,O2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,49.029,NA,0,7.16,0.001,-40000,0,0,0,0,-3000
+radon,Rn,Rn,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,42.12,NA,0,4.968,0,0,0,0,0,0,-3000
+sulfur,S2,S2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,18953,30681,54.54,NA,0,8.72,0.00016,-90000,0,0,0,0,-3000
+"sulfur dioxide",SO2,SO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-71748,-70944,59.33,NA,0,11.04,0.00188,-184000,0,0,0,0,-2000
+xenon,Xe,Xe,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,40.555,NA,0,4.968,0,0,0,0,0,0,-8000
+"nitric oxide",NA,NO,gas,WEP+82,AS01,2007-06-17,CGL,cal,20690,21570,50.373,7.12,0,6.2954,0.0018362,24880,0,0,0,0,-1000
+"nitrous oxide",NA,N2O,gas,WEP+82,AS01,2007-06-17,CGL,cal,24903,19610,52.545,9.2,0,9.8334,0.0035123,-149160,0,0,0,0,-1000
+"hydrogen chloride",NA,HCl,gas,RH95.1,NA,2019-02-20,CGL,cal,-22777.2,-22060.2,44.67,6.96,0,4.1539,0.0027844,-1815.7,35.3011,-4.904E-07,0,0,-2500
+"hydrogen fluoride",NA,HF,gas,RH95.1,NA,2019-02-21,CGL,cal,-65822.2,-65320.3,41.534,6.965,0,1.636,0.0031095,-98180,95.7696,-4.567E-07,0,0,-2500