Transforms Example

This example will demonstrate how to use the functions in the diffpy.utils.transforms module to process and analyze diffraction data.

  1. Converting from q to 2theta or d: If you have a 1D q-array, you can use the q_to_tth and q_to_d functions to convert it to 2theta or d.

# Example: convert q to 2theta
from diffpy.utils.transforms import q_to_tth

wavelength = 0.71
q = np.array([0, 0.2, 0.4, 0.6, 0.8, 1])
tth = q_to_tth(q, wavelength)

# Example: convert q to d
from diffpy.utils.transforms import q_to_d
q = np.array([0, 0.2, 0.4, 0.6, 0.8, 1])
d = q_to_d(q)

  1. Converting from 2theta to q or d: For a 1D 2theta array, you can convert it to q or d in a similar way.

# Example: convert 2theta to q
from diffpy.utils.transforms import tth_to_q

wavelength = 0.71
tth = np.array([0, 30, 60, 90, 120, 180])
q = tth_to_q(tth, wavelength)

# Example: convert 2theta to d
from diffpy.utils.transforms import tth_to_d
wavelength = 0.71
tth = np.array([0, 30, 60, 90, 120, 180])
d = tth_to_d(tth, wavelength)

  1. Converting from d to q or 2theta: For a 1D d array, you can convert it to q or 2theta.

# Example: convert d to q
from diffpy.utils.transforms import d_to_q

d = np.array([1.0, 0.8, 0.6, 0.4, 0.2])
q = d_to_q(d)

# Example: convert d to 2theta
from diffpy.utils.transforms import d_to_tth

wavelength = 0.71
d = np.array([1.0, 0.8, 0.6, 0.4, 0.2])
tth = d_to_tth(d, wavelength)