pyckett 0.1.6

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. Mol. Spectrosc. 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

import pyckett
var_dict = pyckett.parvar_to_dict(r"path/to/your/project/molecule.var")
par_dict = pyckett.parvar_to_dict(r"path/to/your/project/molecule.par")
int_dict = pyckett.int_to_dict(r"path/to/your/project/molecule.int")
lin_df = pyckett.lin_to_df(r"path/to/your/project/molecule.lin")
cat_df = pyckett.cat_to_df(r"path/to/your/project/molecule.cat")
egy_df = pyckett.egy_to_df(r"path/to/your/project/molecule.egy")

erham_df = pyckett.erhamlines_to_df(r"path/to/your/project/molecule.in")

Best Candidate to add to Fit

cands = [[140101, 0.0, 1e+37], [410101, 0.0, 1e+37]]
pyckett.add_parameter(par_dict, lin_df, cands, r"SPFIT_SPCAT")

Best Candidate to neglect from Fit

cands = [320101, 230101]
pyckett.ommit_parameter(par_dict, lin_df, cands, r"SPFIT_SPCAT")

Finalize cat file

This function merges the cat and lin dataframes, sums up duplicate values in the cat file and allows to translate quantum numbers:

fin_cat_df, fin_lin_df = pyckett.finalize(cat_df, lin_df, qn_tdict, qn)

Find candidates for double-resonance measurement

This function finds possible transition arrangements for double-resonance measurements. Input two cat dataframes with the transitions that are in the range of your probe and pump source.

results_df = pyckett.get_dr_candidates(cat_df1, cat_df2)

Check Crossings

pyckett.check_crossings(egy_df, [1], range(10))

Plot Mixing Coefficients

pyckett.mixing_coefficient(egy_df, "qn4 == 1 and qn2 < 20 and qn1 < 20 and qn1==qn2+qn3")