[CHNOSZ-commits] r625 - in pkg/CHNOSZ: . inst inst/extdata/OBIGT inst/extdata/adds

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Tue Nov 10 15:25:44 CET 2020 

Author: jedick
Date: 2020-11-10 15:25:43 +0100 (Tue, 10 Nov 2020)
New Revision: 625

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/inst/NEWS.Rd
   pkg/CHNOSZ/inst/extdata/OBIGT/SUPCRT92.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
   pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv
Log:
Add halloysite GHS and other minerals' Cp (Robie and Hemingway, 1995)


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2020-11-10 13:58:31 UTC (rev 624)
+++ pkg/CHNOSZ/DESCRIPTION	2020-11-10 14:25:43 UTC (rev 625)
@@ -1,6 +1,6 @@
 Date: 2020-11-10
 Package: CHNOSZ
-Version: 1.3.6-97
+Version: 1.3.6-98
 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.Rd
===================================================================
--- pkg/CHNOSZ/inst/NEWS.Rd	2020-11-10 13:58:31 UTC (rev 624)
+++ pkg/CHNOSZ/inst/NEWS.Rd	2020-11-10 14:25:43 UTC (rev 625)
@@ -3,6 +3,7 @@
 \encoding{UTF-8}
 
 % macros
+\newcommand{\degC}{\ifelse{latex}{\eqn{^{\circ}}C}{\ifelse{html}{\out{°}C}{°C}}}
 \newcommand{\H2O}{\ifelse{latex}{\eqn{\mathrm{H_{2}O}}}{\ifelse{html}{\out{H<sub>2</sub>O}}{H2O}}}
 \newcommand{\Hplus}{\ifelse{latex}{\eqn{\mathrm{H^{+}}}}{\ifelse{html}{\out{H<sup>+</sup>}}{H+}}}
 % subscript and superscript
@@ -120,10 +121,11 @@
       \href{https://pubs.er.usgs.gov/publication/b2131}{Robie and Hemingway,
         1995}.
 
-      \item Add GHS for almandine, dickite, fluorphlogopite, glaucophane,
-      grunerite, larnite, pyrope (\samp{SUPCRT92.csv}) and bromellite
-      (\samp{inorganic_cr.csv}) from
-      \href{https://pubs.er.usgs.gov/publication/b2131}{Robie and Hemingway, 1995}.
+      \item Add GHS and Cp at 25 \degC for almandine, dickite, fluorphlogopite,
+      glaucophane, grunerite, halloysite, larnite, pyrope (\samp{SUPCRT92.csv})
+      and bromellite (\samp{inorganic_cr.csv}) from
+      \href{https://pubs.er.usgs.gov/publication/b2131}{Robie and Hemingway,
+        1995}.
 
       \item \samp{inorganic_cr.csv}: Correct formulas for number of \H2O in
       some As-bearing minerals.

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/SUPCRT92.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/SUPCRT92.csv	2020-11-10 13:58:31 UTC (rev 624)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/SUPCRT92.csv	2020-11-10 14:25:43 UTC (rev 625)
@@ -8,7 +8,7 @@
 "albite,high",Hi-Ab,NaAlSi3O8,cr,HDNB78,NA,1978-05-05,cal,-884509,-937050,52.3,NA,100.43,61.7,13.9,-15.01,0,0,0,0,623
 "albite,high",Hi-Ab,NaAlSi3O8,cr2,HDNB78,OBIGT.1,1978-05-05,cal,-884768.678,NA,50.4797,NA,100.43,64.17,13.9,-15.01,0,0,0,0,1400
 "albite,low",Lo-Ab,Na(AlSi3)O8,cr,HDNB78,NA,1978-05-05,cal,-886308,-939680,49.51,NA,100.07,61.7,13.9,-15.01,0,0,0,0,1400
-almandine,Alm,Fe3Al2Si3O12,cr,HDNB78,RH95.3,2020-07-06,cal,-1181142,-1258293,81.88,NA,115.28,97.52,33.64,-18.73,0,0,0,0,848
+almandine,Alm,Fe3Al2Si3O12,cr,HDNB78,RH95.3,2020-07-06,cal,-1181142,-1258293,81.88,82.05,115.28,97.52,33.64,-18.73,0,0,0,0,848
 almandine,Alm,Fe3Al2Si3O12,cr2,HDNB78,OBIGT.1,2020-07-06,cal,-1181153.741,NA,78.21,NA,115.28,107.09,14.86,-10.63,0,0,0,0,1600
 alunite,Alu,KAl3(OH)6(SO4)2,cr,HDNB78,NA,1978-05-05,cal,-1113600,-1235600,78.4,NA,293.6,153.45,0,-54.95,0,0,0,0,650
 "amesite,14A",14A-Am,Mg4Al2(Al2Si2)O10(OH)8,cr,HDNB78,NA,1978-05-05,cal,NA,NA,108.9,NA,205.4,172.59,34.98,-41.67,0,0,0,0,848
@@ -59,7 +59,7 @@
 "daphnite,7A",7A-Dph,Fe5Al(AlSi3)O10(OH)8,cr,HDNB78,NA,1978-05-05,cal,NA,NA,138.9,NA,221.2,172.53,52.28,-37.23,0,0,0,0,848
 "daphnite,7A",7A-Dph,Fe5Al(AlSi3)O10(OH)8,cr2,HDNB78,OBIGT.1,1978-05-05,cal,3.159,NA,137.726,NA,221.2,175.72,46.02,-34.63,0,0,0,0,1000
 diaspore,Dsp,AlO(OH),cr,HDNB78,NA,1978-05-05,cal,-218402,-237170,8.43,NA,17.76,14.435,4.2,0,0,0,0,0,500
-dickite,Dck,Al2Si2O5(OH)4,cr,HDNB78,RH95.3,2020-07-06,cal,-907266,-984345,47.11,NA,99.3,72.77,29.2,-21.52,0,0,0,0,1000
+dickite,Dck,Al2Si2O5(OH)4,cr,HDNB78,RH95.3,2020-07-06,cal,-907266,-984345,47.11,57.26,99.3,72.77,29.2,-21.52,0,0,0,0,1000
 diopside,Di,CaMg(SiO3)2,cr,HDNB78,SPRONS92.2,1990-03-15,cal,-723780,-765378,34.2,NA,66.09,52.87,7.84,-15.74,0,0,0,0,1600
 dolomite,Dol,CaMg(CO3)2,cr,HDNB78,SPRONS92.2,1990-03-15,cal,-517760,-556631,37.09,NA,64.365,41.557,23.952,-9.884,0,0,0,0,1000
 "dolomite,disordered",Dis-Dol,CaMg(CO3)2,cr,HDNB78,SPRONS92.2,1990-03-15,cal,-515653,-553704,39.84,NA,64.39,44.711,17.779,-10.948,0,0,0,0,1000
@@ -91,11 +91,11 @@
 forsterite,Fo,Mg2SiO4,cr,HDNB78,NA,1978-05-05,cal,-491564,-520000,22.75,NA,43.79,35.81,6.54,-8.52,0,0,0,0,1800
 gehlenite,Gh,Ca2(Al2Si)O7,cr,HDNB78,SPRONS92.2,1990-03-15,cal,-903148,-951225,48.1,NA,90.24,63.74,8,-15.12,0,0,0,0,1800
 gibbsite,Gbs,Al(OH)3,cr,HDNB78,NA,1978-05-05,cal,-276168,-309065,16.75,NA,31.956,8.65,45.6,0,0,0,0,0,425
-glaucophane,Gln,Na2(Mg3Al2)Si8O22(OH)2,cr,HDNB78,RH95.3,2020-07-06,cal,-2684226,-2859465,129.35,NA,269.7,190.26,59.36,-50.01,0,0,0,0,800
+glaucophane,Gln,Na2(Mg3Al2)Si8O22(OH)2,cr,HDNB78,RH95.3,2020-07-06,cal,-2684226,-2859465,129.35,154.27,269.7,190.26,59.36,-50.01,0,0,0,0,800
 greenalite,Grn,Fe3Si2O5(OH)4,cr,HDNB78,NA,1978-05-05,cal,-715340,-644110,72.6,NA,115,81.65,32.6,-15.39,0,0,0,0,1000
 grossular,Grs,Ca3Al2Si3O12,cr,HDNB78,SPRONS92.2,1990-03-15,cal,-1496307,-1582737,60.87,NA,125.3,104.017,17.013,-27.318,0,0,0,0,1000
-grunerite,Gru,Fe7Si8O22(OH)2,cr,HDNB78,RH95.3,2020-07-06,cal,-2142639,-2299952,173.28,NA,256.67,198.83,60.93,-39.55,0,0,0,0,800
-halloysite,Hal,Al2Si2O5(OH)4,cr,HDNB78,RHF78.1,1978-05-05,cal,NA,NA,48.52,NA,99.3,72.77,29.2,-21.52,0,0,0,0,1000
+grunerite,Gru,Fe7Si8O22(OH)2,cr,HDNB78,RH95.3,2020-07-06,cal,-2142639,-2299952,173.28,162.78,256.67,198.83,60.93,-39.55,0,0,0,0,800
+halloysite,Hal,Al2Si2O5(OH)4,cr,HDNB78,RH95.3,2020-11-10,cal,-903609,-980282,48.52,58.87,99.3,72.77,29.2,-21.52,0,0,0,0,1000
 hastingsite,Hs,Na(Ca2Fe4Fe)(Al2Si6)O22(OH)2,cr,HDNB78,NA,1978-05-05,cal,NA,NA,189.2,NA,280.3,211.57,50.88,-44.88,0,0,0,0,950
 hastingsite,Hs,Na(Ca2Fe4Fe)(Al2Si6)O22(OH)2,cr2,HDNB78,OBIGT.1,1978-05-05,cal,-79.315,NA,187.1167,NA,280.3,217.82,41.58,-43.1,0,0,0,0,1050
 hastingsite,Hs,Na(Ca2Fe4Fe)(Al2Si6)O22(OH)2,cr3,HDNB78,OBIGT.1,1978-05-05,cal,477.644,NA,189.1492,NA,280.3,215.68,42.46,-43.1,0,0,0,0,1500
@@ -152,7 +152,7 @@
 phlogopite,Phl,KMg3(AlSi3)O10(OH)2,cr,HDNB78,NA,1978-05-05,cal,-1396187,-1488067,76.1,NA,149.66,100.61,28.78,-21.5,0,0,0,0,1000
 prehnite,Prh,Ca2Al2Si3O10(OH)2,cr,HDNB78,SPRONS92.2,1990-03-15,cal,-1390097,-1481649,65,NA,140.33,91.6,37.82,-19.6,0,0,0,0,848
 prehnite,Prh,Ca2Al2Si3O10(OH)2,cr2,HDNB78,OBIGT.1,1978-05-05,cal,-1390108.741,NA,61.33,NA,140.33,101.17,19.04,-11.5,0,0,0,0,1000
-pyrope,Prp,Mg3Al2Si3O12,cr,HDNB78,RH95.3,2020-07-06,cal,-1418380,-1502151,63.64,NA,113.27,91.69,32.64,-20.92,0,0,0,0,848
+pyrope,Prp,Mg3Al2Si3O12,cr,HDNB78,RH95.3,2020-07-06,cal,-1418380,-1502151,63.64,77.86,113.27,91.69,32.64,-20.92,0,0,0,0,848
 pyrope,Prp,Mg3Al2Si3O12,cr2,HDNB78,OBIGT.1,2020-07-06,cal,-1418391.741,NA,59.97,NA,113.27,101.26,13.86,-12.82,0,0,0,0,1800
 pyrophyllite,Prl,Al2Si4O10(OH)2,cr,HDNB78,NA,1978-05-05,cal,-1255997,-1345313,57.2,NA,126.6,79.432,39.214,-17.282,0,0,0,0,800
 quartz,Qtz,SiO2,cr,HDNB78,NA,1978-05-05,cal,-204646,-217650,9.88,NA,22.688,11.22,8.2,-2.7,0,0,0,0,848

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv	2020-11-10 13:58:31 UTC (rev 624)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv	2020-11-10 14:25:43 UTC (rev 625)
@@ -14,7 +14,7 @@
 bunsenite,Bsn,NiO,cr,HDNB78,NA,1978-05-05,cal,-50573,-57300,9.08,NA,10.97,-4.99,37.58,3.89,0,0,0,0,525
 bunsenite,Bsn,NiO,cr2,HDNB78,OBIGT.1,1978-05-05,cal,-50581.657,-57508.213,8.4107,NA,10.97,13.88,0,0,0,0,0,0,565
 bunsenite,Bsn,NiO,cr3,HDNB78,OBIGT.1,1978-05-05,cal,-50447.661,-57020.353,9.5976,NA,10.97,11.18,2.02,0,0,0,0,0,2000
-bromellite,Brm,BeO,cr,HDNB78,RH95.6,2020-07-06,cal,-138647,-145650,3.29,NA,8.309,8.45,4,-3.17,0,0,0,0,1200
+bromellite,Brm,BeO,cr,HDNB78,RH95.6,2020-07-06,cal,-138647,-145650,3.29,6.11,8.309,8.45,4,-3.17,0,0,0,0,1200
 celestite,Cls,SrSO4,cr,RA87,HDNB78.2,2019-01-15,cal,-321736.8,-348671.3,28.66216,NA,46.25,21.8,13.3,0,0,0,0,0,1500
 cerussite,Cer,PbCO3,cr,HDNB78,NA,1978-05-05,cal,-150370,-168000,31.3,NA,40.59,12.39,28.6,0,0,0,0,0,800
 chalcocite,Cct,Cu2S,cr,HDNB78,NA,1978-05-05,cal,-20626,-19000,28.9,NA,27.48,12.63,18.82,0,0,0,0,0,376

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2020-11-10 13:58:31 UTC (rev 624)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2020-11-10 14:25:43 UTC (rev 625)
@@ -9,7 +9,6 @@
 HDNB78.1,"H. C. Helgeson, J. M. Delany et al.",1978,"Am. J. Sci. 278A, 1-229","litharge S, V, and Cp parameters",https://www.worldcat.org/oclc/13594862
 HDNB78.2,"H. C. Helgeson, J. M. Delany et al.",1978,"Am. J. Sci. 278A, 1-229","celestite V and Cp parameters",https://www.worldcat.org/oclc/13594862
 RHF78,"R. A. Robie, B. S. Hemingway and J. R. Fisher",1978,"U. S. Geological Survey Bull. 1452",chlorargyrite,https://pubs.er.usgs.gov/publication/b1452
-RHF78.1,"R. A. Robie, B. S. Hemingway and J. R. Fisher",1978,"U. S. Geological Survey Bull. 1452","halloysite",https://pubs.er.usgs.gov/publication/b1452
 RHF78.2,"R. A. Robie, B. S. Hemingway and J. R. Fisher",1978,"U. S. Geological Survey Bull. 1452",iron,https://pubs.er.usgs.gov/publication/b1452
 RHF78.3,"R. A. Robie, B. S. Hemingway and J. R. Fisher",1978,"U. S. Geological Survey Bull. 1452","gibbsite GHS",https://pubs.er.usgs.gov/publication/b1452
 RHF78.4,"R. A. Robie, B. S. Hemingway and J. R. Fisher",1978,"U. S. Geological Survey Bull. 1452","rutile and titanite",https://pubs.er.usgs.gov/publication/b1452
@@ -62,7 +61,7 @@
 RH95,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","manganese, manganosite, pyrolusite, bixbyite, hausmannite, heubnerite, cattierite, cobalt, and wustite",https://pubs.er.usgs.gov/publication/b2131
 RH95.1,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","hydrogen fluoride and hydrogen chloride",https://pubs.er.usgs.gov/publication/b2131
 RH95.2,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","dawsonite: Cp coefficients corrected in @TKSS14; Cp value at 25 °C from @BPAH07, citing @FSR76",https://pubs.er.usgs.gov/publication/b2131
-RH95.3,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","almandine, dickite, glaucophane, grunerite, pyrope (G and H not in SUPCRT92)",https://pubs.er.usgs.gov/publication/b2131
+RH95.3,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","almandine, dickite, glaucophane, grunerite, halloysite, pyrope: GHS and Cp at 25 °C",https://pubs.er.usgs.gov/publication/b2131
 RH95.4,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","fluorphlogopite (Al/Si disordered) (G and H not in SUPCRT92)",https://pubs.er.usgs.gov/publication/b2131
 RH95.5,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","larnite (G and H not in SUPCRT92); Cp from @Kel60",https://pubs.er.usgs.gov/publication/b2131
 RH95.6,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","bromellite (G and H not in SUPCRT92)",https://pubs.er.usgs.gov/publication/b2131

Modified: pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv	2020-11-10 13:58:31 UTC (rev 624)
+++ pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv	2020-11-10 14:25:43 UTC (rev 625)
@@ -341,12 +341,16 @@
 "SLOP98",145,"MnAsO4-","aq","cal",-1.45,,
 "SLOP98",165,"AmCrO4+2","aq","cal",,,-4654
 "SLOP98",169,"PdCl4-2","aq","cal",,-1.05,
+"SUPCRT92",10,"almandine","cr","cal",4.43,,
 "SUPCRT92",26,"antigorite","cr","cal",,,812
 "SUPCRT92",41,"clinochlore,7A","cr","cal",,,666
 "SUPCRT92",57,"daphnite,14A","cr","cal",,,-836
 "SUPCRT92",82,"ferrosilite","cr","cal",,,694
 "SUPCRT92",83,"ferrosilite","cr2","cal",,,694
+"SUPCRT92",93,"glaucophane","cr","cal",-2.57,,
 "SUPCRT92",94,"greenalite","cr","cal",,,142507
+"SUPCRT92",96,"grunerite","cr","cal",9.72,,
+"SUPCRT92",97,"halloysite","cr","cal",-1.6,,
 "OldAA",11,"alanate","aq","cal",-24.28,,
 "OldAA",24,"Fe(Gly)2","aq","cal",,,537
 "OldAA",50,"Fe(Ala)2","aq","cal",,,553

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