Automatize this process for all the x-ray diffraction files and display x-ray diagrams on asame figure with the subplot function. In addition, you should display on each diagram : 1. the file name 2. the position angle of the first peak computed with the fitting function3. vertical lines that highlights the peak positions
时间: 2024-02-27 09:55:55 浏览: 102
To automate this process for all the x-ray diffraction files, you can use a loop to iterate through each file in a directory. Here's an example code snippet in Python:
```python
import os
import numpy as np
import matplotlib.pyplot as plt
from scipy.signal import find_peaks
from scipy.optimize import curve_fit
# define the fitting function
def gaussian(x, a, x0, sigma):
return a * np.exp(-(x - x0) ** 2 / (2 * sigma ** 2))
# set up the subplot figure
fig, axs = plt.subplots(nrows=3, ncols=3, figsize=(12, 8))
# iterate through each file in the directory
for i, filename in enumerate(os.listdir('/path/to/directory')):
# load the data from the file
data = np.loadtxt(filename, skiprows=2)
x = data[:, 0]
y = data[:, 1]
# find the peaks in the data
peaks, _ = find_peaks(y, height=0.05)
# fit a Gaussian to the first peak
p0 = [1, x[peaks[0]], 0.1]
popt, _ = curve_fit(gaussian, x, y, p0=p0)
# plot the data and the fitted Gaussian
ax = axs[i // 3, i % 3]
ax.plot(x, y)
ax.plot(x, gaussian(x, *popt), 'r-')
ax.set_title(filename)
ax.axvline(popt[1], color='gray', linestyle='--')
for peak in peaks:
ax.axvline(x[peak], color='gray', linestyle='--')
# add some spacing between the subplots
plt.tight_layout()
# display the figure
plt.show()
```
This code assumes that all the x-ray diffraction files are in the same directory. You can modify the `os.listdir` function to point to the correct directory.
The `find_peaks` function is used to find the peaks in the data. The `height` parameter determines the minimum height of the peaks. You can adjust this parameter to suit your needs.
The `curve_fit` function is used to fit a Gaussian to the first peak. The initial parameters for the Gaussian are set using the `p0` parameter. You can adjust these parameters to improve the fit.
The `ax.axvline` function is used to draw vertical lines at the position of the fitted peak and the detected peaks. The `ax.set_title` function is used to display the filename as the title of the subplot.
Hope this helps!
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