ACE equilibrium chemical scheme wrapper built on TauREx
Project description
TauREx-ACE plugin
Python wrapper built using the TauREx framework for the FORTRAN equilibrium chemistry code developed by Agúndez et al. 2012.
Installation
You can install one of the prebuilt binary wheels for Windows, macOS and manylinux through pip:
pip install taurex_ace
Installing from source
To install from source a valid C/C++ and FORTRAN compiler must be present. You can compile it by doing:
git clone https://github.com/ucl-exoplanets/taurex_ace.git
cd taurex_ace
pip install .
Running in TauREx
Once installed you can select the chemical model through the chemistry_type keyword under Chemistry.
[Chemistry]
chemistry_type = ace
metallicity = 1.0
co_ratio = 0.5
Input arguments:
Argument | Description | Type | Default | Required |
---|---|---|---|---|
metallicity | Metallicity relative to solar | float | 1.0 (Solar) | |
co_ratio | C/O ratio | float | 0.5 | |
therm_file | Path to thermalchemical data | string | Built-in | |
spec_file | Path to species | string | Built-in |
Retrieval Parameters:
Fitting Parameter | Description |
---|---|
metallicity | Metallicity relative to solar |
C_O_ratio | C/O ratio |
Running in Python
You can import the chemistry scheme in Python pretty easily
>>> from taurex_ace import ACEChemistry
>>> ace = ACEChemistry(metallicity=1.0, co_ratio=0.5)
You can either pass it into a TauREx forward model like so:
>>> tm = TransmissionModel(chemistry=ace)
Or use it independently to compute volume mixing ratios by passing in temperature and pressure ( Pascal ) arrays:
>>> nlayers = 100
>>> T = numpy.linspace(400,1000,nlayers)
>>> P = numpy.logspace(1,5, nlayers)
>>> ace.initialize_chemistry(nlayers=nlayers, temperature_profile=T, pressure_profile=P)
>>> ace.gases
['CH3COOOH', 'C4H9O', 'C3H7O', ..., 'HNC', 'HON', 'NCN']
>>> ace.mixProfile
array([[6.49723780e-80, 6.79239790e-79, 6.61822622e-78, ...,
8.00944782e-41, 1.11751339e-40, 1.55179784e-40],
[7.10900373e-76, 4.67226720e-75, 2.90530077e-74, ...,
1.03852971e-43, 1.39343534e-43, 1.86266570e-43],
[1.13921670e-64, 5.82452085e-64, 2.83707624e-63, ...,
4.26299477e-37, 5.44908156e-37, 6.94256769e-37],
...,
[3.29247294e-31, 1.02824750e-30, 3.09872209e-30, ...,
1.82127852e-13, 2.05020932e-13, 2.30210836e-13],
[4.53205427e-71, 4.23173486e-70, 3.69942916e-69, ...,
2.31456323e-32, 3.35359173e-32, 4.83724134e-32],
[8.04632748e-67, 7.90155245e-66, 7.23887996e-65, ...,
3.68586537e-29, 5.02545448e-29, 6.81862528e-29]])
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