shift_profile

shift_profile(input_df, shift, csv_output='new_density_profile.csv')

Shift the coordinates of a 1D density profile.

Parameters:

input_dfpd.DataFrame

Input DataFrame of 1D atomic density profiles.

shiftfloat

Positive or negative shift in Angstroms.

csv_outputstr

Output CSV file path.

Returns:

pd.DataFrame

Shifted density profile data.