pyckett 0.0.4

A wrapper around Pickett's SPFIT and SPCAT

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)).

Install the package with pip by using the following command

pip install pyckett

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)