xSection | index /users/schrei_f/src/py4CAtS/lite/src/xSection.py |
xSection
Read and write / plot molecular cross sections (e.g., to reformat or interpolate).
usage:
xSection [options] xs_file(s)
command line options:
-c char(s) comment character in input file(s) (default #)
-C ints sequence of integers: cross section (levels/layers) to extract
(in the xy ascii file 0 corresponds to the first column=wavenumber)
-f string format for output file ['a' | 'xy' for ascii (default), 'h' for hitran format]
-h help
-i string interpolation method for spectral domain (cross section vs wavenumber)
"2", "3", "4" for Lagrange interpolation, "s" for spline
default: '3' three-point Lagrange
'0' in combination with 'xy' tabular output format generates individual files for each p, T, molecule
--plot matplotlib for quicklook of cross sections
-o file output file (default: standard output)
Cross Section Files:
* xy formatted ascii file with wavenumbers in column 1 and cross section(s) (for some p,T) in the following column(s).
* Hitran formatted cross section file
* pickled cross section file (default output of lbl2xs)
NOTE:
* If no output file is specified, only a summary 'statistics' is given !!!
* xy tabular output format:
For each molecule cross sections of all p,T pairs will be interpolated to a common wavenumber grid and saved as 'matrix';
To write an individual file for each p/T, suppress interpolation with '-i0' option.
* When reading files, xSection tries to determine the format from the first line (record)
* When reading Hitran xs files, the header record is sometimes incorrectly formatted (missing blanks), and xSection might fail.
(Reading files with xs data distributed over several records is not yet implemented!).
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molecules = {'BrO': {'NumDeg': [1], 'TempExpGL': 0.5, 'TempExpQR': 1.0, 'VibFreq': [500.0], 'isotopes': ['69', '61'], 'mass': 95.0}, 'C2H2': {'NumDeg': [1, 1, 1, 2, 2], 'TempExpGL': 0.75, 'TempExpQR': 1.0, 'VibFreq': [3374.0, 1974.0, 3289.0, 629.0, 730.0], 'geisa': 24, 'hitran': 26, 'isotopes': ['1221', '1231', '1222'], 'mass': 26.03, 'sao': 26}, 'C2H4': {'NumDeg': [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1], 'TempExpGL': 0.5, 'TempExpQR': 1.5, 'VibFreq': [3026, 1625, 1342, 1023, 3103, 1236, 949, 943, 3106, 826, 2989, 1444], 'geisa': 25, 'hitran': 38, 'isotopes': ['221', '311'], 'mass': 28.0}, 'C2H6': {'NumDeg': [1, 1, 1, 1, 1, 1, 2, 1, 2], 'TempExpGL': 0.75, 'TempExpQR': 1.9, 'VibFreq': [2899.0, 1375.0, 993.0, 275.0, 2954.0, 1379.0, 2994.0, 1486.0, 822.0], 'geisa': 22, 'hitran': 27, 'isotopes': ['1221', '1231'], 'mass': 30.07, 'sao': 27}, 'C2HD': {'geisa': 48, 'isotopes': ['122'], 'mass': 17.0}, 'C2N2': {'VibFreq': [2330, 846, 2158, 503, 234], 'geisa': 29, 'hitran': 48, 'isotopes': ['4224'], 'mass': 52.0}, 'C3H4': {'geisa': 40, 'mass': 40.0}, 'C3H8': {'VibFreq': [2977, 2962, 2887, 1476, 1462, 1392, 1158, 869, 369, 2967, 1451, 1278, 940, 216, 2968, 2887, 1464, 1378, 1338, 1054, ...], 'geisa': 28, 'isotopes': ['221'], 'mass': 44.0}, 'C4H2': {'VibFreq': [3293, 2184, 874, 3329, 2020, 627, 482, 630, 231], 'geisa': 30, 'hitran': 43, 'isotopes': ['221'], 'mass': 50.0}, 'C6H6': {'VibFreq': [3062, 992, 1326, 673, 3068, 1010, 995, 703, 1310, 1150, 849, 3063, 1486, 1038, 3047, 1596, 1178, 606, 975, 410], 'geisa': 47, 'isotopes': ['266'], 'mass': 78.0}, ...} |