Spaces:
Running
Running
File size: 2,302 Bytes
e484a46 |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 |
"""
plot_spectrum.py
This script provides functionality to load and plot Raman spectra from two-column `.txt` files.
Functions:
- load_spectrum(filepath): Reads a spectrum file and extracts Raman shift and intensity values.
- plot_spectrum(x, y, title): Plots the Raman spectrum with basic styling.
Command-line Usage:
The script can be run directly to load and plot a predefined spectrum file. Modify the `spectrum_file` variable to specify the file path.
Dependencies:
- os: For file path operations.
- matplotlib.pyplot: For plotting the spectrum.
Example:
python plot_spectrum.py
"""
import sys
import os
sys.path.append(os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
import matplotlib.pyplot as plt
def load_spectrum(filepath):
"""Loads a Raman spectrum from a two-column .txt file."""
x_vals, y_vals = [], []
with open(filepath, 'r', encoding='utf-8') as file:
for line in file:
parts = line.strip().split()
if len(parts) == 2:
try:
x, y = float(parts[0]), float(parts[1])
x_vals.append(x)
y_vals.append(y)
except ValueError:
continue # Skip lines that can't be converted
return x_vals, y_vals
def plot_spectrum(x, y, title="Raman Spectrum"):
"""Plots the spectrum data with basic styling."""
plt.figure(figsize=(10, 5))
plt.plot(x, y, linewidth=1.5)
plt.xlabel("Raman Shift (cm⁻¹)")
plt.ylabel("Intensity (a.u.)")
plt.title(title)
plt.grid(True, linestyle='--', alpha=0.6)
plt.tight_layout()
if __name__ == "__main__":
import argparse
parser = argparse.ArgumentParser(description="Plot a Raman spectrum from a .txt file.")
parser.add_argument("--input", type=str, required=True, help="Path to input .txt file")
parser.add_argument("--output", type=str, required=False, help="Path to save .png image")
args = parser.parse_args()
spectrum_file = args.input
output_file = args.output
x, y = load_spectrum(spectrum_file)
plot_spectrum(x, y, title=os.path.basename(spectrum_file))
if output_file:
plt.savefig(output_file)
print(f"✅ Plot saved to {output_file}")
else:
plt.show() |