A wrapper around Pickett's SPFIT and SPCAT
Project description
Pyckett
Pyckett is a python wrapper around the SPFIT/SPCAT package (H. M. Pickett, "The Fitting and Prediction of Vibration-Rotation Spectra with Spin Interactions," J. Molec. Spectroscopy 148, 371-377 (1991)).
Examples
You can read files from the SPFIT/SPCAT universe with the following syntax
var_dict = parvar_to_dict(r"path/to/your/project/molecule.var")
par_dict = parvar_to_dict(r"path/to/your/project/molecule.par")
int_dict = int_to_dict(r"path/to/your/project/molecule.int")
lin_df = lin_to_df(r"path/to/your/project/molecule.lin")
cat_df = cat_to_df(r"path/to/your/project/molecule.cat")
egy_df = egy_to_df(r"path/to/your/project/molecule.egy")
Best Candidate to add to Fit
cands = [[140101, 0.0, 1e+37], [410101, 0.0, 1e+37]]
add_parameter(par_dict, lin_df, cands, r"SPFIT_SPCAT")
Best Candidate to neglect from Fit
cands = [320101, 230101]
ommit_parameter(par_dict, lin_df, cands, r"SPFIT_SPCAT")
Plot Energies
energy_levels(egy_df, [1], range(10))
Check Crossings
check_crossings(egy_df, [1], range(10))
Plot Mixing Coefficients
mixing_coefficient(egy_df, "qn4 == 1 and qn2 < 20 and qn1 < 20 and qn1==qn2+qn3")
Residuals
residuals(cat_df, lin_df)
Project details
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