* ARTS-XML-DATA-2-3-11

	* adapted line data and isotopologue data to HITRAN2012 edition state
	(equivalently to ARTS-XML-DATA-2-2-3)

	* spectroscopy/Perrin/[C2H2,CH3Cl,ClO,H2,HBr,HCOOH,HI,HNO3,HOBr,HOCl,N2,
	NO,NO2,OH].xml.gz:
	Updated from-HITRAN-data to HITRAN2012 edition (several before-empty
	data now with lines reported in THz region).

	* spectroscopy/Perrin/[C4H2,CS,HC3N,SO3].xml.gz:
	Added. New HITRAN species with THz lines.

	* spectroscopy/Perrin/[C2H4,CF4,CH3Br,CH3CN,ClONO2,NO+].xml.gz:
	Removed due to no (THz) line and no profile data (yet).

	* spectroscopy/Perrin/ExtractFromHITRAN.arts:
	Added. ARTS controlfile to create linelists from HITRAN data.

	* spectroscopy/Perrin/README: Updated according to above changes.

	* planets/[Venus,Mars,Jupiter]/isotopratio_[Venus,Mars,Jupiter].xml:
	Update for iso-data changes in HITRAN (first minor isotopologue
	abundances now explicitly given) and builtin ARTS data.

	* planets/aux/isotopologue_ratios/GetEarthIso.arts:
	Added. ARTS controlfile to extract ARTS built-in isotopologue data (for
	further	calculation of planet isotopologue ratios).

	* planets/aux/isotopologue_ratios/isotopratios.py:
	In calculating backup Earth N and H isotope ratios from N2 and H2 apply
	available major AND minor isotopologue(s).



git-svn-id: https://radiativetransfer.org/svn/rt/arts-xml-data/trunk@9329 aaf1aab0-4228-0410-ad68-8dceda47f409

ChangeLog

+2015-06-17 Jana Mendrok <jana.mendrok@ltu.se>
+
+	* ARTS-XML-DATA-2-3-11
+
+	* adapted line data and isotopologue data to HITRAN2012 edition state
+	(equivalently to ARTS-XML-DATA-2-2-3)
+
+	* spectroscopy/Perrin/[C2H2,CH3Cl,ClO,H2,HBr,HCOOH,HI,HNO3,HOBr,HOCl,N2,
+	NO,NO2,OH].xml.gz:
+	Updated from-HITRAN-data to HITRAN2012 edition (several before-empty
+	data now with lines reported in THz region).
+
+	* spectroscopy/Perrin/[C4H2,CS,HC3N,SO3].xml.gz:
+	Added. New HITRAN species with THz lines.
+
+	* spectroscopy/Perrin/[C2H4,CF4,CH3Br,CH3CN,ClONO2,NO+].xml.gz:
+	Removed due to no (THz) line and no profile data (yet).
+
+	* spectroscopy/Perrin/ExtractFromHITRAN.arts:
+	Added. ARTS controlfile to create linelists from HITRAN data.
+
+	* spectroscopy/Perrin/README: Updated according to above changes.
+
+	* planets/[Venus,Mars,Jupiter]/isotopratio_[Venus,Mars,Jupiter].xml:
+	Update for iso-data changes in HITRAN (first minor isotopologue
+	abundances now explicitly given) and builtin ARTS data.
+
+	* planets/aux/isotopologue_ratios/GetEarthIso.arts:
+	Added. ARTS controlfile to extract ARTS built-in isotopologue data (for
+	further	calculation of planet isotopologue ratios).
+
+	* planets/aux/isotopologue_ratios/isotopratios.py:
+	In calculating backup Earth N and H isotope ratios from N2 and H2 apply
+	available major AND minor isotopologue(s).
+
 2015-06-09  Oliver Lemke  <olemke@core-dump.info>
 
 	* ARTS-XML-DATA-2-3-10

planets/Jupiter/isotopratio_Jupiter.xml

@@ -120,8 +120,8 @@
 @ H2CO-2226 6.669066e-10
 @ HOCl-165 7.558837e-01
 @ HOCl-167 2.417130e-01
-@ N2-44 9.955459e-01
-@ N2-45 4.479957e-03
+@ N2-44 9.956935e-01
+@ N2-45 4.480621e-03
 @ N2-SelfContMPM93 nan
 @ N2-SelfContPWR93 nan
 @ N2-SelfContStandardType nan
@@ -196,8 +196,8 @@
 @ SO-46 0.0420727
 @ SO-28 0.00194089
 @ C3H8-21 9.672486e-01
-@ H2-11 9.999594e-01
-@ H2-12 5.199789e-05
+@ H2-11 9.999475e-01
+@ H2-12 5.199727e-05
 @ H-1 1
 @ He-4 1
 @ Ar-8 1

planets/Mars/isotopratio_Mars.xml

@@ -120,8 +120,8 @@
 @ H2CO-2226 6.462605e-07
 @ HOCl-165 7.552916e-01
 @ HOCl-167 2.415236e-01
-@ N2-44 9.887273e-01
-@ N2-45 1.127149e-02
+@ N2-44 9.888739e-01
+@ N2-45 1.127316e-02
 @ N2-SelfContMPM93 nan
 @ N2-SelfContPWR93 nan
 @ N2-SelfContStandardType nan
@@ -196,8 +196,8 @@
 @ SO-46 0.0420727
 @ SO-28 0.00194089
 @ C3H8-21 9.612035e-01
-@ H2-11 9.983934e-01
-@ H2-12 1.617397e-03
+@ H2-11 9.983814e-01
+@ H2-12 1.617378e-03
 @ H-1 1
 @ He-4 1
 @ Ar-8 1

planets/Venus/isotopratio_Venus.xml

@@ -120,8 +120,8 @@
 @ H2CO-2226 3.430044e-04
 @ HOCl-165 7.418090e-01
 @ HOCl-167 2.372122e-01
-@ N2-44 0.9926874
-@ N2-45 0.00733
+@ N2-44 9.926870e-01
+@ N2-45 7.478090e-03
 @ N2-SelfContMPM93 nan
 @ N2-SelfContPWR93 nan
 @ N2-SelfContStandardType nan
@@ -196,8 +196,8 @@
 @ SO-46 0.0420727
 @ SO-28 0.00194089
 @ C3H8-21 8.322139e-01
-@ H2-11 9.630672e-01
-@ H2-12 3.659655e-02
+@ H2-11 9.630557e-01
+@ H2-12 3.659612e-02
 @ H-1 1
 @ He-4 1
 @ Ar-8 1

planets/aux/isotopologue_ratios/GetEarthIso.arts

+Arts2{
+isotopologue_ratiosInitFromBuiltin
+WriteXML("ascii", isotopologue_ratios, "IRfromARTSBuiltin.xml")
+}

planets/aux/isotopologue_ratios/isotopratios.py

@@ -82,14 +82,14 @@ def IRSingSpec(ir,st,en,tags,d):
   print('N4/N5 from N2: %.3e' %dne)
 
   #(1a) - 15N/14N
-  #n = 1. #REPLACE permutational factor of N properly (equal the number of
+  n = 2. #REPLACE permutational factor of N properly (equal the number of
          # N-atoms that can be interchanged in position, e.g. 2 for N2)
 
   # in case of only one pair of main-isotope-minor-isotope isotopologue we can
   # derive internal isotopic ratio from
   #miniso=-2 #common (if both H and N can be calculated)
-  #miniso=1 #if only N can be calculated, e.g. HNO3, N2
-  #dne = (1./n)*ir[miniso]/ir[0] #REPLACE indices properly
+  miniso=1 #if only N can be calculated, e.g. HNO3, N2
+  dne = (1./n)*ir[miniso]/ir[0] #REPLACE indices properly
 
   # in case there's more than one pair we take the mean
   #dne=N.mean(ir[1:3]/ir[0]) #N2O
@@ -165,11 +165,17 @@ def InitIR(infile='IRfromARTSBuiltin.xml'):
   #get ARTS built-in data
   tags=N.loadtxt(infile,comments='<',dtype=N.str)
 
-  #inititialise D/H and 15N/14N from H2 and N2 (we don't want to do this over and over...
+  #inititialise D/H and 15N/14N from H2 and N2 (we don't want to do this over and over...)
   ir,st,en=getMolInfo('H2',tags,do_print=0)
-  d['dheh2'] = 1./N.sqrt(ir[0])-1.
+  # from main isotopologue only
+  #d['dheh2'] = 1./N.sqrt(ir[0])-1.
+  # considering both isotopologues
+  d['dheh2'] = (1./2)*ir[1]/ir[0]
   ir,st,en=getMolInfo('N2',tags,do_print=0)
-  d['dnen2'] = 1./N.sqrt(ir[0])-1.
+  # from main isotopologue only
+  #d['dnen2'] = 1./N.sqrt(ir[0])-1.
+  # considering both isotopologues
+  d['dnen2'] = (1./2)*ir[1]/ir[0]
 
   return tags, d
 

planets/aux/isotopologue_ratios/isotopratios.txt

@@ -111,16 +111,17 @@ In the IR formula derived above we now replace (D/H)_earth by (D/H)_planet by
  dividing through its factoral contribution in IR_e and multiplying by its
  planetary replacement:
  IR(CH4_p)  =  IR(CH4_e) /         [1/(1+D/H_e)**4] *         [1/(1+D/H_p)**4]
-            =  IR(CH4_e) * [(1+D/H_p) / (1+D/H_e)]**4
+            =  IR(CH4_e) * [(1+D/H_e) / (1+D/H_p)]**4
  IR(CH3D_p) = IR(CH3D_e) / [(D/H_e) / (1+D/H_e)**4] * [(D/H_p) / (1+D/H_p)**4]
-           =  IR(CH3D_e) * [(1+D/H_p) / (1+D/H_e)]**4 * [(D/H_p) / (D/H_e)]
+           =  IR(CH3D_e) * [(1+D/H_e) / (1+D/H_p)]**4 * [(D/H_p) / (D/H_e)]
 
-That is, all IR_e get rescaled by [(1+D/H_p) / (1+D/H_e)]**N, where N is the
+That is, all IR_e get rescaled by [(1+D/H_e) / (1+D/H_p)]**N, where N is the
  number of atoms of the specific species in this molecule (here: atom=H and
  N=4). This is the planetary rescaling factor (rp).
 Isotopologues with other than the main isotope furthermore get refactored by
  [(D/H_p) / (D/H_e)]**M, where M is the number of atoms of the isotope
- replacing the main one (here: D and M=1; CD4 would have M=4). This is isotopologue rescaling factor (fac).
+ replacing the main one (here: D and M=1; CD4 would have M=4). This is
+ isotopologue rescaling factor (fac).
 Note: using this refactoring method, we do not need to care about the
  positional permutation factors. As they occur in both the Earth and the planet
  IR, they factor out.

spectroscopy/Perrin_artscat34/ExtractFromHITRAN.arts

+Arts2
+{
+  StringCreate( hitranpath )
+  StringCreate( outpath )
+  StringCreate( hitranfile )
+  StringCreate( hitranlocation )
+  StringSet( hitranpath, "/storage3/data/catalogue/hitran/hitran2012/" )
+  StringSet( outpath, "hitran/" )
+
+
+### species with <3THz transitions
+
+  abs_speciesSet( species=[
+#      4     8     10      12    13     16    17     18      21    22     23
+    "N2O", "NO", "NO2", "HNO3", "OH", "HBr", "HI", "ClO", "HOCl", "N2", "HCN",
+#       24      26       32   34      37       39      43      44    45    46
+    "CH3Cl", "C2H2", "HCOOH", "O", "HOBr", "CH3OH", "C4H2", "HC3N", "H2", "CS",
+#     47
+    "SO3" ] )
+
+  StringSet( hitranfile, "HITRAN2012.par" )
+  Copy( hitranlocation, hitranpath )
+  Append( hitranlocation, hitranfile )
+
+  abs_linesReadFromHitran(abs_lines, hitranlocation, 0, 3e12)
+  abs_lines_per_speciesCreateFromLines
+  abs_lines_per_speciesWriteToSplitArtscat("zascii", abs_lines_per_species,
+                                           outpath)
+
+### species with (SO FAR!) NO <3THz transitions
+
+  abs_speciesSet( species=[
+#      27      29     30        35     36      38       40       41     42
+    "C2H6", "COF2", "SF6", "ClONO2", "NO+", "C2H4", "CH3Br", "CH3CN", "CF4" ] )
+
+  StringSet( hitranfile, "HITRAN2012.par" )
+  Copy( hitranlocation, hitranpath )
+  Append( hitranlocation, hitranfile )
+
+  abs_linesReadFromHitran(abs_lines, hitranlocation, 0, 3e12)
+  abs_lines_per_speciesCreateFromLines
+  abs_lines_per_speciesWriteToSplitArtscat("zascii", abs_lines_per_species,
+                                           outpath)
+
+
+### species with (SO FAR!) NO lines in HITRAN at all (but valid ARTS species)
+
+  abs_speciesSet( species=[
+    "OClO", "BrO", "H2SO4", "Cl2O2", "HNC", "SO", "C3H8", "H", "He", "Ar" ] )
+
+  StringSet( hitranfile, "HITRAN2012.par" )
+  Copy( hitranlocation, hitranpath )
+  Append( hitranlocation, hitranfile )
+
+  abs_linesReadFromHitran(abs_lines, hitranlocation, 0, 3e12)
+  abs_lines_per_speciesCreateFromLines
+  abs_lines_per_speciesWriteToSplitArtscat("zascii", abs_lines_per_species,
+                                           outpath)
+
+### for processing single species (from single species HITRAN files)
+
+#  SpeciesSet(abs_species, [ "CH3Br" ])
+#  SpeciesSet(abs_species, [ "CF4" ])
+#
+#  StringSet( hitranfile, "HITRAN2012/By-Molecule/Uncompressed-files/40_hit08.par" )
+#  StringSet( hitranfile, "HITRAN2012/Supplemental/42_hit08.par" )
+#  Copy( hitranlocation, hitranpath )
+#  Append( hitranlocation, hitranfile )
+#
+#  abs_linesReadFromHitran(abs_lines, hitranlocation, 0, 3e12)
+#  abs_lines_per_speciesCreateFromLines
+#  abs_lines_per_speciesWriteToSplitArtscat("zascii", abs_lines_per_species,
+#                                           outpath)
+
+}
+