pyfaults

analyze.py

Last updated: 10/05/2024

getNormVals(q, ints)

Gets parameters for normalization

Parameters:

q (array_like) – Q values (Å^-1)
- ints (array_like) – intensity values

Returns:

intsMax (float) – maximum intensity value
qAtIntsMax (float) – Q value corresponding to maximum intensity
maxIndex (int) – array index of maximum intensity value
intsMin (float) – minimum intensity value

normalizeToExpt(exptQ, exptInts, q, ints)

Normalize diffraction pattern to experimental data

Parameters:

exptQ (array_like) – experimental Q values (Å^-1)
exptInts (array_like) – experimental intensity values
q (array_like) – Q values to be normalized (Å^-1)
ints (array_like) – intensity values to be normalized

Returns:

normInts (array_like) – normalized intensity values

normalizeToCalc(nofaultQ, nofaultInts, q, ints)

Normalize diffraction pattern to reference calculated data

Parameters:

ofaultQ (array_like) – reference calculated Q values (Å^-1)
ofaultInts (array_like) – reference calculated intensity values
q (array_like) – Q values to be normalized (Å^-1)
ints (array_like) – intensity values to be normalized

Returns:

normInts (array_like) – normalized intensity values

diffCurve(q1, q2, ints1, ints2)

Calculates a difference curve between two sets of PXRD data

Parameters:

q1 (array_like) – dataset 1 Q values (Å^-1)
q2 (array_like) – dataset 2 Q values (Å^-1)
ints1 (array_like) – dataset 1 intensity values
ints2 (array_like) – dataset 2 intensity values

Returns:

diff_q (array_like) – Q values of difference curve
diff_ints (array_like) – intensity values of difference curve

r2val(q1, q2, ints1, ints2)

Calculates R² value between two sets of PXRD data

Parameters:

q1 (array_like) – dataset 1 Q values (Å^-1)
q2 (array_like) – dataset 2 Q values (Å^-1)
ints1 (array_like) – dataset 1 intensity values
ints2 (array_like) – dataset 2 intensity values

Returns:

r2 (float) – R² value

diff_r2(q1, q2, ints1, ints2)

Calculates a difference curve and R² value between two sets of PXRD data

Parameters:

q1 (array_like) – dataset 1 Q values (Å^-1)
q2 (array_like) – dataset 2 Q values (Å^-1)
ints1 (array_like) – dataset 1 intensity values
ints2 (array_like) – dataset 2 intensity values

Returns:

r2 (float) – R² value
diff_q (array_like) – Q values of difference curve
diff_ints (array_like) – intensity values of difference curve

fitDiff(diff_ints1, diff_ints2)

Calculates difference between two difference curves

Parameters:

diff_ints1 (array_like) – dataset 1 difference in intensity values
diff_ints2 (array_like) – dataset 2 difference in intensity values

Returns:

fitDiff (array_like) – difference of differences intensities

simR2vals(simPath, exptPath, exptFN, exptWL, maxTT)

Calculates R² values for each PXRD simulation in a directory against experimental data and generates a text file

Parameters:

simPath (str) – file path of simulations directory
exptPath (str) – file path of experimental data
exptFN (str) – experimental data file name
exptWL (str) – instrument wavelength (Å)
maxTT (str) – maximum 2θ (°)

Returns:

r2vals (array_like) – list of R² values

By Sinclair R. Combs

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