Top-Level Methods in init.py
Last updated: 08/13/2024
toCif(cell, path, fn)
Export unit cell or supercell as a CIF
Parameters:
- cell (Unitcell or Supercell) – unit cell or supercell object
- path (str) – CIF file location
- fn (str) – CIF file name
tt_to_q(twotheta, wavelength)
Converts 2θ (°) values to Q (Å-1) values
Parameters:
- twotheta (array_like) – 2θ (°) values
- wavelength (float) – instrument wavelength (Å)
Returns:
- Q (array_like) – Q (Å-1) values
norm(ints)
Normalizes intensity values
Parameters:
- ints (array_like) – intensity values
Returns:
- norm_ints (array_like) – normalized intensity values
importCSV(path, fn)
Imports a CSV file with atomic parameters
Parameters:
- path (str) – CSV file path
- fn (str) – CSV file name
Returns:
- df (DataFrame) – DataFrame containing atomic parameter information
importFile(path, fn, ext=None, norm=True)
Imports X-ray diffraction data files
Parameters:
- path (str) – file path
- fn (str) – file name
- ext (str, optional) – file extension, defaults to ‘.txt’
- norm (bool, optional) – set to True to normalize intensity data, defaults to False
Returns:
- q (array_like) – Q (Å-1) values
- ints (array_like) – intensity values
importExpt(path, fn, wl, maxTT, ext=None)
Imports experimental X-ray diffraction data
Parameters:
- path (str) – file path
- fn (str) – file name
- wl (float) – instrument wavelength (Å)
- maxTT (float) – maximum 2θ (°) value
- ext (str, optional) – file extension, defaults to ‘.txt’
Returns:
- exptQ (array_like) – Q (Å-1) values
- exptInts (array_like) – normalized intensity values
By Sinclair R. Combs
Copyright 2023 Colorado School of Mines