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Commit cf66ff69 authored by mendrok's avatar mendrok
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* ARTS-XML-DATA-2-1-57

	* planets/[Venus,Mars,Jupiter]/isotopratio_[Venus,Mars,Jupiter].xml:
	Adapted for isotopologues recently added/adapted to newest HITRAn data
	in species_data.cc.

	* planets/aux/isotopologue_ratios/isotopratios.txt:
	Some additions to documention of calculation method. Adapted molecule
	list. Spellfixes.

	* planets/aux/isotopologue_ratios/isotopratios.py:
	Bugfixes. More documentation. More support/suggested setups.



git-svn-id: https://radiativetransfer.org/svn/rt/arts-xml-data/trunk@8604 aaf1aab0-4228-0410-ad68-8dceda47f409
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2013-08-17 Jana Mendrok <jana.mendrok@ltu.se>
* ARTS-XML-DATA-2-1-57
* planets/[Venus,Mars,Jupiter]/isotopratio_[Venus,Mars,Jupiter].xml:
Adapted for isotopologues recently added/adapted to newest HITRAn data
in species_data.cc.
* planets/aux/isotopologue_ratios/isotopratios.txt:
Some additions to documention of calculation method. Adapted molecule
list. Spellfixes.
* planets/aux/isotopologue_ratios/isotopratios.py:
Bugfixes. More documentation. More support/suggested setups.
2013-08-17 Jana Mendrok <jana.mendrok@ltu.se> 2013-08-17 Jana Mendrok <jana.mendrok@ltu.se>
* ARTS-XML-DATA-2-1-56 * ARTS-XML-DATA-2-1-56
......
<?xml version="1.0"?> <?xml version="1.0"?>
<arts format="ascii" version="1"> <arts format="ascii" version="1">
<SpeciesAuxData version="1" nelem="194" nparam="1"> <SpeciesAuxData version="1" nelem="204" nparam="1">
@ H2O-161 0.997572947934 @ H2O-161 0.997572947934
@ H2O-181 0.00200034318924 @ H2O-181 0.00200034318924
@ H2O-171 0.000372095461312 @ H2O-171 0.000372095461312
...@@ -88,19 +88,23 @@ ...@@ -88,19 +88,23 @@
@ NH3-4111 9.976597e-01 @ NH3-4111 9.976597e-01
@ NH3-5111 2.244734e-03 @ NH3-5111 2.244734e-03
@ NH3-4112 7.781746e-05 @ NH3-4112 7.781746e-05
@ HNO3-146 9.906273e-01 @ HNO3-146 9.906402e-01
@ HNO3-156 2.228940e-03
@ OH-61 0.997602433337 @ OH-61 0.997602433337
@ OH-81 0.00200039954065 @ OH-81 0.00200039954065
@ OH-62 2.59376632668e-05 @ OH-62 2.59376632668e-05
@ HF-19 0.999968195957 @ HF-19 9.999740e-01
@ HF-29 2.59991730949e-05 @ HF-29 2.599932e-05
@ HCl-15 0.757681348634 @ HCl-15 7.576853e-01
@ HCl-17 0.242287170287 @ HCl-17 2.422884e-01
@ HCl-25 1.95600947671e-05 @ HCl-25 1.969809e-05
@ HCl-27 6.3441134375e-06 @ HCl-27 6.300051e-06
@ HBr-19 5.068438e-01 @ HBr-19 5.068468e-01
@ HBr-11 4.931241e-01 @ HBr-11 4.931270e-01
@ HI-17 9.999682e-01 @ HBr-29 1.317829e-05
@ HBr-21 1.282104e-05
@ HI-17 9.999740e-01
@ HI-27 2.599932e-05
@ ClO-56 0.755908 @ ClO-56 0.755908
@ ClO-76 0.24172 @ ClO-76 0.24172
@ OCS-622 0.937395 @ OCS-622 0.937395
...@@ -115,7 +119,8 @@ ...@@ -115,7 +119,8 @@
@ H2CO-2226 6.669066e-10 @ H2CO-2226 6.669066e-10
@ HOCl-165 7.558837e-01 @ HOCl-165 7.558837e-01
@ HOCl-167 2.417130e-01 @ HOCl-167 2.417130e-01
@ N2-44 0.99548843 @ N2-44 9.955459e-01
@ N2-45 4.479957e-03
@ N2-SelfContMPM93 nan @ N2-SelfContMPM93 nan
@ N2-SelfContPWR93 nan @ N2-SelfContPWR93 nan
@ N2-SelfContStandardType nan @ N2-SelfContStandardType nan
...@@ -137,6 +142,7 @@ ...@@ -137,6 +142,7 @@
@ C2H6-1231 2.196894e-02 @ C2H6-1231 2.196894e-02
@ PH3-1111 9.999047e-01 @ PH3-1111 9.999047e-01
@ COF2-269 0.986544 @ COF2-269 0.986544
@ COF2-369 0.01108
@ SF6-29 0.95018 @ SF6-29 0.95018
@ H2S-121 9.501345e-01 @ H2S-121 9.501345e-01
@ H2S-141 4.214801e-02 @ H2S-141 4.214801e-02
...@@ -189,9 +195,13 @@ ...@@ -189,9 +195,13 @@
@ SO-46 0.0420727 @ SO-46 0.0420727
@ SO-28 0.00194089 @ SO-28 0.00194089
@ C3H8-21 9.672486e-01 @ C3H8-21 9.672486e-01
@ H2-11 9.999479e-01 @ H2-11 9.999594e-01
@ H2-12 5.199729e-05 @ H2-12 5.199789e-05
@ H-1 1
@ He-4 1 @ He-4 1
@ Ar-8 1
@ C4H2-2211 9.562372e-01
@ SO3-26 0.9434
@ liquidcloud-MPM93 nan @ liquidcloud-MPM93 nan
@ icecloud-MPM93 nan @ icecloud-MPM93 nan
@ rain-MPM93 nan @ rain-MPM93 nan
......
<?xml version="1.0"?> <?xml version="1.0"?>
<arts format="ascii" version="1"> <arts format="ascii" version="1">
<SpeciesAuxData version="1" nelem="194" nparam="1"> <SpeciesAuxData version="1" nelem="204" nparam="1">
@ H2O-161 0.996010631696 @ H2O-161 0.996010631696
@ H2O-181 0.00199721041719 @ H2O-181 0.00199721041719
@ H2O-171 0.000371512716178 @ H2O-171 0.000371512716178
...@@ -88,19 +88,23 @@ ...@@ -88,19 +88,23 @@
@ NH3-4111 9.919026e-01 @ NH3-4111 9.919026e-01
@ NH3-5111 5.653845e-03 @ NH3-5111 5.653845e-03
@ NH3-4112 2.410323e-03 @ NH3-4112 2.410323e-03
@ HNO3-146 9.864557e-01 @ HNO3-146 9.864685e-01
@ HNO3-156 5.622870e-03
@ OH-61 0.996820946034 @ OH-61 0.996820946034
@ OH-81 0.00199883249672 @ OH-81 0.00199883249672
@ OH-62 0.000807424966287 @ OH-62 0.000807424966287
@ HF-19 0.999184855397 @ HF-19 9.991906e-01
@ HF-29 0.000809339732872 @ HF-29 8.093444e-04
@ HCl-15 0.757087807226 @ HCl-15 7.570918e-01
@ HCl-17 0.242097370883 @ HCl-17 2.420986e-01
@ HCl-25 0.000608894821999 @ HCl-25 6.131906e-04
@ HCl-27 0.000197488706894 @ HCl-27 1.961171e-04
@ HBr-19 5.064468e-01 @ HBr-19 5.064497e-01
@ HBr-11 4.927378e-01 @ HBr-11 4.927407e-01
@ HI-17 9.991849e-01 @ HBr-29 4.102328e-04
@ HBr-21 3.991117e-04
@ HI-17 9.991906e-01
@ HI-27 8.093444e-04
@ ClO-56 0.755908 @ ClO-56 0.755908
@ ClO-76 0.24172 @ ClO-76 0.24172
@ OCS-622 0.937395 @ OCS-622 0.937395
...@@ -115,7 +119,8 @@ ...@@ -115,7 +119,8 @@
@ H2CO-2226 6.462605e-07 @ H2CO-2226 6.462605e-07
@ HOCl-165 7.552916e-01 @ HOCl-165 7.552916e-01
@ HOCl-167 2.415236e-01 @ HOCl-167 2.415236e-01
@ N2-44 0.9886702 @ N2-44 9.887273e-01
@ N2-45 1.127149e-02
@ N2-SelfContMPM93 nan @ N2-SelfContMPM93 nan
@ N2-SelfContPWR93 nan @ N2-SelfContPWR93 nan
@ N2-SelfContStandardType nan @ N2-SelfContStandardType nan
...@@ -137,6 +142,7 @@ ...@@ -137,6 +142,7 @@
@ C2H6-1231 2.186588e-02 @ C2H6-1231 2.186588e-02
@ PH3-1111 9.975567e-01 @ PH3-1111 9.975567e-01
@ COF2-269 0.986544 @ COF2-269 0.986544
@ COF2-369 0.01108
@ SF6-29 0.95018 @ SF6-29 0.95018
@ H2S-121 9.486465e-01 @ H2S-121 9.486465e-01
@ H2S-141 4.208200e-02 @ H2S-141 4.208200e-02
...@@ -189,9 +195,13 @@ ...@@ -189,9 +195,13 @@
@ SO-46 0.0420727 @ SO-46 0.0420727
@ SO-28 0.00194089 @ SO-28 0.00194089
@ C3H8-21 9.612035e-01 @ C3H8-21 9.612035e-01
@ H2-11 9.983818e-01 @ H2-11 9.983934e-01
@ H2-12 1.617379e-03 @ H2-12 1.617397e-03
@ H-1 1
@ He-4 1 @ He-4 1
@ Ar-8 1
@ C4H2-2211 9.547396e-01
@ SO3-26 0.9434
@ liquidcloud-MPM93 nan @ liquidcloud-MPM93 nan
@ icecloud-MPM93 nan @ icecloud-MPM93 nan
@ rain-MPM93 nan @ rain-MPM93 nan
......
<?xml version="1.0"?> <?xml version="1.0"?>
<arts format="ascii" version="1"> <arts format="ascii" version="1">
<SpeciesAuxData version="1" nelem="194" nparam="1"> <SpeciesAuxData version="1" nelem="204" nparam="1">
@ H2O-161 0.960768771556 @ H2O-161 0.960768771556
@ H2O-181 0.001926543089 @ H2O-181 0.001926543089
@ H2O-171 0.000358367475789 @ H2O-171 0.000358367475789
...@@ -88,19 +88,23 @@ ...@@ -88,19 +88,23 @@
@ NH3-4111 9.416209e-01 @ NH3-4111 9.416209e-01
@ NH3-5111 3.461839e-03 @ NH3-5111 3.461839e-03
@ NH3-4112 5.367239e-02 @ NH3-4112 5.367239e-02
@ HNO3-146 9.708129e-01 @ HNO3-146 9.708130e-01
@ HNO3-156 3.568739e-03
@ OH-61 0.979026860648 @ OH-61 0.979026860648
@ OH-81 0.00196315166932 @ OH-81 0.00196315166932
@ OH-62 0.0186015103523 @ OH-62 0.0186015103523
@ HF-19 0.981348572257 @ HF-19 9.813542e-01
@ HF-29 0.0186456228729 @ HF-29 1.864573e-02
@ HCl-15 0.743573158341 @ HCl-15 7.435770e-01
@ HCl-17 0.237775730867 @ HCl-17 2.377770e-01
@ HCl-25 0.0140277596158 @ HCl-25 1.412673e-02
@ HCl-27 0.00454975803218 @ HCl-27 4.518158e-03
@ HBr-19 4.974063e-01 @ HBr-19 4.974092e-01
@ HBr-11 4.839421e-01 @ HBr-11 4.839448e-01
@ HI-17 9.813486e-01 @ HBr-29 9.450970e-03
@ HBr-21 9.194762e-03
@ HI-17 9.813542e-01
@ HI-27 1.864573e-02
@ ClO-56 0.755908 @ ClO-56 0.755908
@ ClO-76 0.24172 @ ClO-76 0.24172
@ OCS-622 0.937395 @ OCS-622 0.937395
...@@ -115,7 +119,8 @@ ...@@ -115,7 +119,8 @@
@ H2CO-2226 3.430044e-04 @ H2CO-2226 3.430044e-04
@ HOCl-165 7.418090e-01 @ HOCl-165 7.418090e-01
@ HOCl-167 2.372122e-01 @ HOCl-167 2.372122e-01
@ N2-44 0.992687 @ N2-44 0.9926874
@ N2-45 0.00733
@ N2-SelfContMPM93 nan @ N2-SelfContMPM93 nan
@ N2-SelfContPWR93 nan @ N2-SelfContPWR93 nan
@ N2-SelfContStandardType nan @ N2-SelfContStandardType nan
...@@ -137,6 +142,7 @@ ...@@ -137,6 +142,7 @@
@ C2H6-1231 1.962600e-02 @ C2H6-1231 1.962600e-02
@ PH3-1111 9.450830e-01 @ PH3-1111 9.450830e-01
@ COF2-269 0.986544 @ COF2-269 0.986544
@ COF2-369 0.01108
@ SF6-29 0.95018 @ SF6-29 0.95018
@ H2S-121 9.150805e-01 @ H2S-121 9.150805e-01
@ H2S-141 4.059302e-02 @ H2S-141 4.059302e-02
...@@ -189,9 +195,13 @@ ...@@ -189,9 +195,13 @@
@ SO-46 0.0420727 @ SO-46 0.0420727
@ SO-28 0.00194089 @ SO-28 0.00194089
@ C3H8-21 8.322139e-01 @ C3H8-21 8.322139e-01
@ H2-11 9.630561e-01 @ H2-11 9.630672e-01
@ H2-12 3.659613e-02 @ H2-12 3.659655e-02
@ H-1 1
@ He-4 1 @ He-4 1
@ Ar-8 1
@ C4H2-2211 9.209580e-01
@ SO3-26 0.9434
@ liquidcloud-MPM93 nan @ liquidcloud-MPM93 nan
@ icecloud-MPM93 nan @ icecloud-MPM93 nan
@ rain-MPM93 nan @ rain-MPM93 nan
......
...@@ -15,13 +15,14 @@ ...@@ -15,13 +15,14 @@
import numpy as N import numpy as N
import pdb
#-------------------- #--------------------
#this to be done once #this to be done once
#-------------------- #--------------------
''' copy to commandline: ''' copy to commandline:
import isotopratios as iso import isotopratios as iso
tags,dhv,dhm,dhj,dnm,dnj,dheh2,dnen2 = iso.InitIR() tags,d = iso.InitIR()
''' '''
#------------------------------------------- #-------------------------------------------
...@@ -43,58 +44,84 @@ ir,st,en = iso.getMolInfo(name,tags) ...@@ -43,58 +44,84 @@ ir,st,en = iso.getMolInfo(name,tags)
##### (B)-(E) ##### (B)-(E)
''' adapt (B)-(E) in IRSingSpec, then copy to commandline: ''' adapt (B)-(E) in IRSingSpec, then copy to commandline:
reload(iso) reload(iso)
iso.IRSingSpec(ir,st,en) iso.IRSingSpec(ir,st,en,tags,d)
''' '''
def IRSingSpec(ir,st,en): def IRSingSpec(ir,st,en,tags,d):
''' '''
''' '''
#pdb.set_trace()
#STEP (1): derive the Earth isotopic ratio that we are going to replace #STEP (1): derive the Earth isotopic ratio that we are going to replace
##### (B) ##### (B)
#(1b) - D/H #(1b) - D/H
dhe = dheh2 #D/H from H2 (if no molecule-specific available) dhe = d['dheh2'] #D/H from H2 (if no molecule-specific available)
print('D/H from H2: %.3e' %dhe)
#(1a) - D/H #(1a) - D/H
n = 3. #replace permutational factor properly n = 2. #REPLACE permutational factor of H properly (equal the number of
# in case only one pair we can derive internal isotopic ratio from (that's the common case) # H-atoms that can be interchanged in position, e.g. 4 for CH4)
dhe = (1./n)*ir[-1]/ir[0] #replace indices properly
# in case there's more than one we are taking the mean (e.g. for H2O, HCl) #in case of only one pair of main-isotope-minor-isotope isotopologue (e.g.
# HF and DF) we can derive internal isotopic ratio from
dhe = (1./n)*ir[-1]/ir[0] #REPLACE indices properly
#in case there's more than one main-isotope-minor-isotope pair (e.g. for H2O
# (which has H2O-16/HDO-16, H2O-18/HDO-18, H2O-17/HDO-17), HCl, ...) we take
# the mean
#dhe = N.mean(ir[1:3]/ir[0]) #dhe = N.mean(ir[1:3]/ir[0])
#n=2; dhe = N.mean(N.append((1./n)*ir[3:6]/ir[0:3],N.sqrt(ir[6]/ir[0]))) #D/H from H2O #n=2; dhe = N.mean(N.append((1./n)*ir[3:6]/ir[0:3],N.sqrt(ir[6]/ir[0]))) #D/H from H2O
#n=4; dhe = N.mean((1./n)*ir[2:]/ir[0:2]) #D/H from CH4 #n=4; dhe = N.mean((1./n)*ir[2:]/ir[0:2]) #D/H from CH4
#n=2; dhe = N.mean(N.append((1./n)*ir[3]/ir[0],N.sqrt(ir[-1]/ir[0]))) #D/H from H2CO #n=2; dhe = N.mean(N.append((1./n)*ir[3]/ir[0],N.sqrt(ir[-1]/ir[0]))) #D/H from H2CO
#n=1; dhe = N.mean((1./n)*ir[-2:]/ir[0:2]) #HBr,HCl
print('D/H from internal: %.3e' %dhe)
##### (C) ##### (C)
#(1b) - 15N/14N #(1b) - 15N/14N
#dne = dnen2 #15N/14N from N2 (if no molecule-specific available) # REPLACE dne calc properly
dne = d['dnen2'] #15N/14N from N2 (if no molecule-specific available)
print('N4/N5 from N2: %.3e' %dne)
#(1a) - 15N/14N #(1a) - 15N/14N
# in case only one pair we can derive internal isotopic ratio from (that's the common case) n = 2. #REPLACE permutational factor of N properly (equal the number of
dne = ir[-2]/ir[0] # N-atoms that can be interchanged in position, e.g. 2 for N2)
# in case there's more than one we are taking the mean
# 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
# in case there's more than one pair we take the mean
#dne=N.mean(ir[1:3]/ir[0]) #N2O #dne=N.mean(ir[1:3]/ir[0]) #N2O
print('N4/N5 from internal: %.3e' %dne)
#STEP (2): derive the rescaling factors #STEP (2): derive the rescaling factors
##### (D) ##### (D)
#if no H/N atom in molecule, then set the respective m to 0 #REPLACE numbers properly. if no H/N atom in molecule, then set the
mh=3; mn=1 # respective m to 0.
mh=2; mn=0
rvh=((dhe+1)/(dhv+1))**mh; rvn=1. rvh=((dhe+1)/(d['dhv']+1))**mh; rvn=1.
rmh=((dhe+1)/(dhm+1))**mh; rmn=((dne+1)/(dnm+1))**mn rmh=((dhe+1)/(d['dhm']+1))**mh; rmn=((dne+1)/(d['dnm']+1))**mn
rjh=((dhe+1)/(dhj+1))**mh; rjn=((dne+1)/(dnj+1))**mn rjh=((dhe+1)/(d['dhj']+1))**mh; rjn=((dne+1)/(d['dnj']+1))**mn
#now apply the rescaling (including minor-isotope refactoring) #now apply the rescaling (including minor-isotope refactoring)
dp = N.array([[dhv,dhm,dhj],[dne,dnm,dnj]]) dp = N.array([[d['dhv'],d['dhm'],d['dhj']],[dne,d['dnm'],d['dnj']]])
rp = N.array([[rvh,rmh,rjh],[rvn,rmn,rjn]]) rp = N.array([[rvh,rmh,rjh],[rvn,rmn,rjn]])
planet = ['Venus','Mars','Jupiter'] planet = ['Venus','Mars','Jupiter']
for i in N.arange(dp.shape[1]): for i in N.arange(dp.shape[1]):
dhp = dp[0,i]; dnp=dp[1,i]; rph = rp[0,i]; rpn = rp[1,i] dhp = dp[0,i]; dnp=dp[1,i]; rph = rp[0,i]; rpn = rp[1,i]
##### (E) ##### (E)
#fac = N.append(N.ones(3),N.append((dnp/dne),(dhp/dhe))) # REPLACE fac calc properly
fac = N.append(N.ones(3),N.append(N.ones(3)*(dhp/dhe),(dhp/dhe)**2)) #H2O #fac = N.ones(1) #when only the main isotopologue exists, e.g. C4H2
fac = N.append(1.,N.append(N.ones(2)*(dnp/dne),N.ones(2))) #N2O #fac = N.append(N.ones(3),N.append(N.ones(3)*(dhp/dhe),(dhp/dhe)**2)) #H2O
fac = N.append(N.ones(2),N.ones(2)*(dhp/dhe)) #CH4 #fac = N.append(1.,N.append(N.ones(2)*(dnp/dne),N.ones(2))) #N2O
fac = N.append(1.,N.append((dnp/dne),(dhp/dhe))) #NH3 #fac = N.append(N.ones(2),N.ones(2)*(dhp/dhe)) #CH4
#fac = N.append(1.,N.append((dnp/dne),(dhp/dhe))) #NH3
#fac = N.append(1.,(dnp/dne)) #HNO3, N2
#fac = N.append(N.ones(2),N.ones(2)*(dhp/dhe)) #HBr,HCl
fac = N.append(1.,(dhp/dhe)) #HI,HF,H2
nir = fac.size nir = fac.size
irp = ir[:nir]*rph*rpn*fac irp = ir[:nir]*rph*rpn*fac
print(planet[i]) print(planet[i])
...@@ -120,6 +147,9 @@ def InitIR(infile='IRfromARTSBuiltin.xml'): ...@@ -120,6 +147,9 @@ def InitIR(infile='IRfromARTSBuiltin.xml'):
the ARTS built-in isotopologue records. the 3 second-dim elements are the the ARTS built-in isotopologue records. the 3 second-dim elements are the
line-start symbol '@', the species&isotoplogue tag, and the line-start symbol '@', the species&isotoplogue tag, and the
corresponding isotopologue ratio. corresponding isotopologue ratio.
d: dict
holds the isotopic ratios of H and N for different planets. entries as
below:
dhv, dhm, dhj, dnm, dnj : float dhv, dhm, dhj, dnm, dnj : float
D/H (dh) and 15N/14N (dn) isotopic ratios for [V]enus, [M]ars, and D/H (dh) and 15N/14N (dn) isotopic ratios for [V]enus, [M]ars, and
[J]upiter [J]upiter
...@@ -127,20 +157,21 @@ def InitIR(infile='IRfromARTSBuiltin.xml'): ...@@ -127,20 +157,21 @@ def InitIR(infile='IRfromARTSBuiltin.xml'):
D/H and 15N/14N Earth (fixed) isotopic ratios from H2 and N2 isotopologue D/H and 15N/14N Earth (fixed) isotopic ratios from H2 and N2 isotopologue
abundances abundances
''' '''
d = {}
#set the planetary isotopic ratios #set the planetary isotopic ratios
dhv = 1.9e-2; dhm = 8.1e-4; dhj = 2.6e-5 #D/H d['dhv'] = 1.9e-2; d['dhm'] = 8.1e-4; d['dhj'] = 2.6e-5 #D/H
dnm = 5.7e-3; dnj = 2.25e-3 d['dnm'] = 5.7e-3; d['dnj'] = 2.25e-3
#get ARTS built-in data #get ARTS built-in data
tags=N.loadtxt(infile,comments='<',dtype=N.str) 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) ir,st,en=getMolInfo('H2',tags,do_print=0)
dheh2 = 1./N.sqrt(ir[0])-1. d['dheh2'] = 1./N.sqrt(ir[0])-1.
ir,st,en=getMolInfo('N2',tags,do_print=0) ir,st,en=getMolInfo('N2',tags,do_print=0)
dnen2 = 1./N.sqrt(ir[0])-1. d['dnen2'] = 1./N.sqrt(ir[0])-1.
return tags,dhv,dhm,dhj,dnm,dnj,dheh2,dnen2 return tags, d
def getMolInfo(name,tags,do_print=1): def getMolInfo(name,tags,do_print=1):
......
...@@ -11,7 +11,7 @@ Files with adapted planetary isotopologue ratios have been created and can be ...@@ -11,7 +11,7 @@ Files with adapted planetary isotopologue ratios have been created and can be
Isotopic ratios of planets (Mars, Venus, Jupiter) differ from Earth only for Isotopic ratios of planets (Mars, Venus, Jupiter) differ from Earth only for
D/H (all planets) and 15N/14N (Mars and Jupiter, not Venus), while 13C/12C as D/H (all planets) and 15N/14N (Mars and Jupiter, not Venus), while 13C/12C as
well as 18O/16O and 17O/16O are within 5% or Earths values. well as 18O/16O and 17O/16O are within 5% of Earth's values.
That is, only species containing H (all 3 planets) and N (Mars, Jupiter) need That is, only species containing H (all 3 planets) and N (Mars, Jupiter) need
adaptation. adaptation.
...@@ -116,10 +116,11 @@ In the IR formula derived above we now replace (D/H)_earth by (D/H)_planet by ...@@ -116,10 +116,11 @@ In the IR formula derived above we now replace (D/H)_earth by (D/H)_planet by
= IR(CH3D_e) * [(1+D/H_p) / (1+D/H_e)]**4 * [(D/H_p) / (D/H_e)] = IR(CH3D_e) * [(1+D/H_p) / (1+D/H_e)]**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_p) / (1+D/H_e)]**N, where N is the
number of atoms of the specific species in this molecul (here: H and N=4). 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 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 [(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). 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 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 positional permutation factors. As they occur in both the Earth and the planet
IR, they factor out. IR, they factor out.
...@@ -153,17 +154,17 @@ Below is a list of species implemented in ARTS including tags showing what ...@@ -153,17 +154,17 @@ Below is a list of species implemented in ARTS including tags showing what
SO2 SO2
xx NO2 xx NO2
* NH3 * NH3
x HNO3 */x HNO3 (no internal calc of D/H, only of N14/15)
*** OH *** OH
*** HF *** HF
*** HCl *** HCl
xxx HBr *** HBr
xxx HI *** HI
ClO ClO
OCS OCS
*** H2CO *** H2CO
xxx HOCl xxx HOCl
xx N2 ** N2
* HCN * HCN
xxx CH3Cl xxx CH3Cl
xxx H2O2 xxx H2O2
...@@ -195,5 +196,8 @@ xxx CH3Br ...@@ -195,5 +196,8 @@ xxx CH3Br
xxx C3H8 xxx C3H8
*** H2 *** H2
He He
Ar
x C4H2
SO3
############################# #############################
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