pytips

C implementation of the Total Internal Partition Sums (TIPS) code with wrapper for Python

Team Members:

Patricio Cubillos (UCF) pcubillos@fulbrightmail.org
AJ Foster (UCF)

Install and Compile:

To obtain the pytips code, clone the repository to your local machine with the following terminal commands.

topdir=`pwd`
git clone https://github.com/pcubillos/pytips/

Compile the pytips package:

cd $topdir/pytips
make

To remove the program binaries, execute:

make clean

Getting Started:

The following script quickly lets you calculate the partition function for a Methane isotope from the Python Interpreter. To begin, follow the instructions in the previous Section to install and compile the code. Now open the Interpreter:

cd $topdir/pytips
ipython

From the Python Interpreter:

import pytips as t

# Display the help message:
help(t)

# HITRAN-2012 ID for Methane (See the full list at the bottom of the page):
molID = 6
# Get the list of isotope ID's for methane:
isoID = t.iso(molID)
print(isoID)
>>> [211 311 212 312]

# Calculate the partition function for all methane isotopes at 100.0 K:
temp1 = 100.0
pf_100K = t.tips(molID, isoID, temp1)
print(pf_100K)
>>> [  116.40320395   232.81455212   939.16979858  1879.84831201]

# Calculate the partition function for the first methane isotope for a range of temperatures:
iso_211 = 211
# Temperatures:
temp2 = np.array([100.0, 200.0, 300.0, 400.0, 500.0])
# Calculate the partition function:
pf_211 = t.tips(molID, iso_211, temp2)
print(pf_211)
>>> [  116.40320395   326.64080103   602.85201367   954.65522363  1417.76400684]

Important Notes:

TIPS-2011 and HITRAN-2012 agree up to the 42nd (included), the 44th, and the 46th species.
The AFGL code for the 43rd species (C4H2) differ between HITRAN-2012 (2211) and TIPS (1221).
From the 45th species and on, the species ID disagree, being:

ID HITRAN-2012 TIPS-2011

45 H2 C2N2

46 CS CS

47 SO3 H2

48 SO

49 C3H4

50 CH3

51 CS2
To resolve this issue, pytips will follow the HITRAN-2012 numbering system, and append the remaining species (C2N2, SO, C3H4, CH3, CS2) after the 47th HITRAN species.

ID	HITRAN-2012	TIPS-2011
45	H2	C2N2
46	CS	CS
47	SO3	H2
48		SO
49		C3H4
50		CH3
51		CS2

Be Kind:

Please, be kind and aknowledge the effort of the authors, by citing the articles asociated to this project:

Cubillos et al. 2015: The Bayesian Atmospheric Radiative-Transifer Code for Exoplanet Modeling, in preparation.

References:

This Python/C code is based on the FORTRAN implementation of the TIPS code written by R. R. Gamache (Robert_Gamache@uml.edu): faculty.uml.edu/robert_gamache/software/index.htm
with corresponding publication:
Laraia et al. 2011: Total internal partition sums to support planetary remote sensing

License:

HITRAN Species List:

Molecule Name	Molecule ID	Isotope ID
H2O	1	161, 181, 171, 162, 182, 172
CO2	2	626, 636, 628, 627, 638, 637, 828, 728, 727, 838, 837
O3	3	666, 668, 686, 667, 676, 886, 868, 678, 768, 786, 776, 767, 888, 887, 878, 778, 787, 777
N2O	4	446, 456, 546, 448, 447
CO	5	26, 36, 28, 27, 38, 37
CH4	6	211, 311, 212, 312
O2	7	66, 68, 67
NO	8	46, 56, 48
SO2	9	626, 646
NO2	10	646
NH3	11	4111, 5111
HNO3	12	146
OH	13	61, 81, 62
HF	14	19
HCl	15	15, 17
HBr	16	19, 11
HI	17	17
ClO	18	56, 76
OCS	19	622, 624, 632, 623, 822
H2CO	20	126, 136, 128
HOCl	21	165, 167
N2	22	44
HCN	23	124, 134, 125
CH3Cl	24	215, 217
H2O2	25	1661
C2H2	26	1221, 1231, 1222
C2H6	27	1221, 1231
PH3	28	1111
COF2	29	269
SF6	30	29
H2S	31	121, 141, 131
HCOOH	32	126
HO2	33	166
O	34	6
ClONO2	35	5646, 7646
NO+	36	46
HOBr	37	169, 161
C2H4	38	221, 231
CH3OH	39	2161
CH3Br	40	219, 211
CH3CN	41	2124, 2134, 3124, 3134
CF4	42	29
C4H2	43	2211(*)
HC3N	44	12224, 12234, 12324, 13224, 12225, 22224
H2	45(*)	11, 12
CS	46	22, 24, 32, 23
SO3	47(*)	26
C2N2	48(*)	4224, 5225
SO	49(*)	26, 46, 28
C3H4	50(*)	1221
CH3	51(*)	2111
CS2	52(*)	222, 224, 223, 232

(*) See Notes.

pcubillos/pytips