DynamiSpectra 1.0.4__py3-none-any.whl → 1.0.6__py3-none-any.whl

dynamispectra/RMSF.py

@@ -0,0 +1,216 @@
+import numpy as np
+import matplotlib.pyplot as plt
+from scipy.stats import gaussian_kde
+import os
+
+def read_rmsf(file):
+    """
+    Reads RMSF data from a .xvg file.
+
+    Parameters:
+    -----------
+    file : str
+        Path to the .xvg file.
+
+    Returns:
+    --------
+    times : numpy.ndarray
+        Array of simulation times.
+    rmsfs : numpy.ndarray
+        Array of RMSF values.
+    """
+    try:
+        print(f"Reading file: {file}")
+        
+        # Open the file and process line by line
+        times = []
+        rmsfs = []
+        
+        with open(file, 'r') as f:
+            for line in f:
+                # Skip comment lines and empty lines
+                if line.startswith(('#', '@', ';')) or line.strip() == '':
+                    continue
+                
+                # Try to extract the first two numeric values from the line
+                try:
+                    values = line.split()
+                    # Check if there are at least two values in the line
+                    if len(values) >= 2:
+                        time, rmsf = map(float, values[:2])  # Use the first two values
+                        times.append(time)
+                        rmsfs.append(rmsf)
+                except ValueError:
+                    # Skip lines that cannot be converted to numbers
+                    print(f"Error processing line: {line.strip()}")
+                    continue
+        
+        # Check if the data is valid
+        if len(times) == 0 or len(rmsfs) == 0:
+            raise ValueError(f"File {file} does not contain valid data.")
+        
+        # Convert lists to numpy arrays
+        times = np.array(times)
+        rmsfs = np.array(rmsfs)
+        
+        return times, rmsfs
+    
+    except Exception as e:
+        print(f"Error reading file {file}: {e}")
+        return None, None
+
+def check_simulation_times(*time_arrays):
+    r"""
+    Checks if simulation times are consistent across files.
+
+    Parameters:
+    -----------
+    \*time_arrays : list of numpy.ndarray
+        Arrays of times to compare.
+    """
+    for i in range(1, len(time_arrays)):
+        if not np.allclose(time_arrays[0], time_arrays[i]):
+            raise ValueError(f"Simulation times do not match between file 1 and file {i+1}")
+
+def plot_rmsf(time_simulation1, mean_simulation1, std_simulation1,
+              time_simulation2, mean_simulation2, std_simulation2,
+              time_simulation3, mean_simulation3, std_simulation3,
+              output_folder):
+    """
+    Generates the RMSF plot with mean and standard deviation for the groups provided.
+    """
+    # Create figure for the RMSF plot
+    plt.figure(figsize=(7, 6))
+    plt.plot()
+
+    # Plot for simulation1 (if provided)
+    if time_simulation1 is not None:
+        plt.plot(time_simulation1, mean_simulation1, label='Simulation 1', color='#333333', linewidth=2)
+        plt.fill_between(time_simulation1, mean_simulation1 - std_simulation1, mean_simulation1 + std_simulation1, color='#333333', alpha=0.2)
+
+    # Plot for simulation2 (if provided)
+    if time_simulation2 is not None:
+        plt.plot(time_simulation2, mean_simulation2, label='Simulation 2', color='#6A9EDA', linewidth=2)
+        plt.fill_between(time_simulation2, mean_simulation2 - std_simulation2, mean_simulation2 + std_simulation2, color='#6A9EDA', alpha=0.2)
+
+    # Plot for simulation3 (if provided)
+    if time_simulation3 is not None:
+        plt.plot(time_simulation3, mean_simulation3, label='Simulation 3', color='#54b36a', linewidth=2)
+        plt.fill_between(time_simulation3, mean_simulation3 - std_simulation3, mean_simulation3 + std_simulation3, color='#54b36a', alpha=0.2)
+
+    # Configure the RMSF plot
+    plt.xlabel('Residue', fontsize=12)
+    plt.ylabel('RMSF (nm)', fontsize=12)
+    plt.title('', fontsize=14)
+    plt.legend(frameon=False, loc='upper right', fontsize=10)
+    plt.tick_params(axis='both', which='major', labelsize=10)
+    plt.grid(False)
+    plt.xlim(left=1)
+    plt.xlim(right=42)
+    plt.tight_layout()
+
+    # Save the RMSF plot in TIFF and PNG formats
+    os.makedirs(output_folder, exist_ok=True)  # Create the folder if it doesn't exist
+
+    # Save as TIFF
+    plt.savefig(os.path.join(output_folder, 'rmsf_plot.tiff'), format='tiff', dpi=300)
+    # Save as PNG
+    plt.savefig(os.path.join(output_folder, 'rmsf_plot.png'), format='png', dpi=300)
+
+    # Show the RMSF plot
+    plt.show()
+
+def plot_density(mean_simulation1, mean_simulation2, mean_simulation3, output_folder):
+    """
+    Generates the density plot for the groups provided.
+    """
+    # Create figure for the density plot
+    plt.figure(figsize=(6, 6))
+    plt.plot()
+
+    # Add KDE (Kernel Density Estimation) for each dataset (if provided)
+    if mean_simulation1 is not None:
+        kde_simulation1 = gaussian_kde(mean_simulation1)
+        x_vals = np.linspace(0, max(mean_simulation1), 1000)
+        plt.fill_between(x_vals, kde_simulation1(x_vals), color='#333333', alpha=0.5, label='Simulation 1')
+
+    if mean_simulation2 is not None:
+        kde_simulation2 = gaussian_kde(mean_simulation2)
+        x_vals = np.linspace(0, max(mean_simulation2), 1000)
+        plt.fill_between(x_vals, kde_simulation2(x_vals), color='#6A9EDA', alpha=0.6, label='Simulation 2')
+
+    if mean_simulation3 is not None:
+        kde_simulation3 = gaussian_kde(mean_simulation3)
+        x_vals = np.linspace(0, max(mean_simulation3), 1000)
+        plt.fill_between(x_vals, kde_simulation3(x_vals), color='#54b36a', alpha=0.5, label='Simulation 3')
+
+    # Configure the density plot
+    plt.xlabel('RMSF (nm)', fontsize=12)
+    plt.ylabel('Density', fontsize=12)
+    plt.title('', fontsize=14)
+    plt.legend(frameon=False, loc='upper left', fontsize=10)
+    plt.tick_params(axis='both', which='major', labelsize=10)
+    plt.grid(False)
+    plt.yticks([0, 2, 4, 6, 8, 10])
+    plt.tight_layout()
+
+    # Save the density plot in TIFF and PNG formats
+    # Save as TIFF
+    plt.savefig(os.path.join(output_folder, 'density_plot.tiff'), format='tiff', dpi=300)
+    # Save as PNG
+    plt.savefig(os.path.join(output_folder, 'density_plot.png'), format='png', dpi=300)
+
+    # Show the density plot
+    plt.show()
+
+def rmsf_analysis(output_folder, *simulation_files_groups):
+    r"""
+    Main function to generate RMSF analysis and plots.
+
+    Parameters:
+    -----------
+    output_folder : str
+        Output folder to save the plots.
+    \*simulation_files_groups : list of str
+        List of paths to .xvg files for each simulation group.
+        You can pass 1, 2, or 3 groups.
+    """
+    # Helper function to process a group of files
+    def process_group(file_paths):
+        times = []
+        rmsfs = []
+        for file in file_paths:
+            time, rmsf = read_rmsf(file)
+            times.append(time)
+            rmsfs.append(rmsf)
+        check_simulation_times(*times)  # Check if times are consistent
+        mean_rmsf = np.mean(rmsfs, axis=0)  # Calculate mean
+        std_rmsf = np.std(rmsfs, axis=0)  # Calculate standard deviation
+        return times[0], mean_rmsf, std_rmsf
+    
+    # Process each group of files
+    results = []
+    for group in simulation_files_groups:
+        if group:  # Check if the list is not empty
+            time, mean, std = process_group(group)
+            results.append((time, mean, std))
+
+    # Generate plots based on the number of groups
+    if len(results) == 1:
+        # Plot for 1 group
+        plot_rmsf(results[0][0], results[0][1], results[0][2], None, None, None, None, None, None, output_folder)
+        plot_density(results[0][1], None, None, output_folder)
+    elif len(results) == 2:
+        # Plot for 2 groups
+        plot_rmsf(results[0][0], results[0][1], results[0][2],
+                  results[1][0], results[1][1], results[1][2],
+                  None, None, None, output_folder)
+        plot_density(results[0][1], results[1][1], None, output_folder)
+    elif len(results) == 3:
+        # Plot for 3 groups
+        plot_rmsf(results[0][0], results[0][1], results[0][2],
+                  results[1][0], results[1][1], results[1][2],
+                  results[2][0], results[2][1], results[2][2], output_folder)
+        plot_density(results[0][1], results[1][1], results[2][1], output_folder)
+    else:
+        raise ValueError("You must provide at least one group of simulation files.")

dynamispectra/Rg.py

@@ -0,0 +1,218 @@
+import numpy as np
+import matplotlib.pyplot as plt
+from scipy.stats import gaussian_kde
+import os
+
+def read_rg(file):
+    """
+    Reads Rg data from a .xvg file.
+
+    Parameters:
+    -----------
+    file : str
+        Path to the .xvg file.
+
+    Returns:
+    --------
+    times : numpy.ndarray
+        Array of simulation times.
+    rg_values : numpy.ndarray
+        Array of Rg values.
+    """
+    try:
+        print(f"Reading file: {file}")
+        
+        # Open the file and process line by line
+        times = []
+        rg_values = []
+        
+        with open(file, 'r') as f:
+            for line in f:
+                # Skip comment lines and empty lines
+                if line.startswith(('#', '@', ';')) or line.strip() == '':
+                    continue
+                
+                # Try to extract the first two numeric values from the line
+                try:
+                    line_values = line.split()
+                    time = float(line_values[0])  # Time
+                    rg_total = float(line_values[1])  # Rg value
+                    times.append(time / 1000)  # Convert time to nanoseconds
+                    rg_values.append(rg_total)
+                except ValueError:
+                    # Skip lines that cannot be converted to numbers
+                    print(f"Error processing line: {line.strip()}")
+                    continue
+        
+        # Check if the data is valid
+        if len(times) == 0 or len(rg_values) == 0:
+            raise ValueError(f"File {file} does not contain valid data.")
+        
+        # Convert lists to numpy arrays
+        times = np.array(times)
+        rg_values = np.array(rg_values)
+        
+        return times, rg_values
+    
+    except Exception as e:
+        print(f"Error reading file {file}: {e}")
+        return None, None
+
+def check_simulation_times(*time_arrays):
+    r"""
+    Checks if simulation times are consistent across files.
+
+    Parameters:
+    -----------
+    \*time_arrays : list of numpy.ndarray
+        Arrays of times to compare.
+    """
+    for i in range(1, len(time_arrays)):
+        if not np.allclose(time_arrays[0], time_arrays[i]):
+            raise ValueError(f"Simulation times do not match between file 1 and file {i+1}")
+
+def plot_rg(time_simulation1, mean_simulation1, std_simulation1,
+            time_simulation2, mean_simulation2, std_simulation2,
+            time_simulation3, mean_simulation3, std_simulation3,
+            output_folder):
+    """
+    Generates the Rg plot with mean and standard deviation for the groups provided.
+    """
+    # Create figure for the Rg plot
+    plt.figure(figsize=(7, 6))
+    plt.plot()
+
+    # Plot for simulation1 (if provided)
+    if time_simulation1 is not None:
+        plt.plot(time_simulation1, mean_simulation1, label='Simulation 1', color='#333333', linewidth=2)
+        plt.fill_between(time_simulation1, mean_simulation1 - std_simulation1, mean_simulation1 + std_simulation1, color='#333333', alpha=0.2)
+
+    # Plot for simulation2 (if provided)
+    if time_simulation2 is not None:
+        plt.plot(time_simulation2, mean_simulation2, label='Simulation 2', color='#6A9EDA', linewidth=2)
+        plt.fill_between(time_simulation2, mean_simulation2 - std_simulation2, mean_simulation2 + std_simulation2, color='#6A9EDA', alpha=0.2)
+
+    # Plot for simulation3 (if provided)
+    if time_simulation3 is not None:
+        plt.plot(time_simulation3, mean_simulation3, label='Simulation 3', color='#54b36a', linewidth=2)
+        plt.fill_between(time_simulation3, mean_simulation3 - std_simulation3, mean_simulation3 + std_simulation3, color='#54b36a', alpha=0.2)
+
+    # Configure the Rg plot
+    plt.xlabel('Time (ns)', fontsize=12)
+    plt.ylabel('Rg (nm)', fontsize=12)
+    plt.title('', fontsize=14)
+    plt.legend(frameon=False, loc='upper right', fontsize=10)
+    plt.tick_params(axis='both', which='major', labelsize=10)
+    plt.grid(False)
+
+    # Adjust x-axis limits to start at 0
+    plt.xlim(left=0)  # Set the minimum x-axis limit to 0
+    plt.xlim(right=100)
+    
+    # Adjust layout
+    plt.tight_layout()
+
+    # Save the Rg plot in TIFF and PNG formats
+    os.makedirs(output_folder, exist_ok=True)  # Create the folder if it doesn't exist
+
+    # Save as TIFF
+    plt.savefig(os.path.join(output_folder, 'rg_plot.tiff'), format='tiff', dpi=300)
+    # Save as PNG
+    plt.savefig(os.path.join(output_folder, 'rg_plot.png'), format='png', dpi=300)
+
+    # Show the Rg plot
+    plt.show()
+
+def plot_density(mean_simulation1, mean_simulation2, mean_simulation3, output_folder):
+    """
+    Generates the density plot for the groups provided.
+    """
+    # Create figure for the density plot
+    plt.figure(figsize=(6, 6))
+    plt.plot()
+
+    # Add KDE (Kernel Density Estimation) for each dataset (if provided)
+    if mean_simulation1 is not None:
+        kde_simulation1 = gaussian_kde(mean_simulation1)
+        x_vals = np.linspace(0, max(mean_simulation1), 1000)
+        plt.fill_between(x_vals, kde_simulation1(x_vals), color='#333333', alpha=0.5, label='Simulation 1')
+
+    if mean_simulation2 is not None:
+        kde_simulation2 = gaussian_kde(mean_simulation2)
+        x_vals = np.linspace(0, max(mean_simulation2), 1000)
+        plt.fill_between(x_vals, kde_simulation2(x_vals), color='#6A9EDA', alpha=0.6, label='Simulation 2')
+
+    if mean_simulation3 is not None:
+        kde_simulation3 = gaussian_kde(mean_simulation3)
+        x_vals = np.linspace(0, max(mean_simulation3), 1000)
+        plt.fill_between(x_vals, kde_simulation3(x_vals), color='#54b36a', alpha=0.5, label='Simulation 3')
+
+    # Configure the density plot
+    plt.xlabel('Rg (nm)', fontsize=12)
+    plt.ylabel('Density', fontsize=12)
+    plt.title('', fontsize=14)
+    plt.legend(frameon=False, loc='upper left', fontsize=10)
+    plt.tick_params(axis='both', which='major', labelsize=10)
+    plt.grid(False)
+    plt.tight_layout()
+
+    # Save the density plot in TIFF and PNG formats
+    # Save as TIFF
+    plt.savefig(os.path.join(output_folder, 'density_plot.tiff'), format='tiff', dpi=300)
+    # Save as PNG
+    plt.savefig(os.path.join(output_folder, 'density_plot.png'), format='png', dpi=300)
+
+    # Show the density plot
+    plt.show()
+
+def rg_analysis(output_folder, *simulation_files_groups):
+    r"""
+    Main function to generate Rg analysis and plots.
+
+    Parameters:
+    -----------
+    output_folder : str
+        Output folder to save the plots.
+    \*simulation_files_groups : list of str
+        List of paths to .xvg files for each simulation group.
+        You can pass 1, 2, or 3 groups.
+    """
+    # Helper function to process a group of files
+    def process_group(file_paths):
+        times = []
+        rg_values = []
+        for file in file_paths:
+            time, rg = read_rg(file)
+            times.append(time)
+            rg_values.append(rg)
+        check_simulation_times(*times)  # Check if times are consistent
+        mean_rg = np.mean(rg_values, axis=0)  # Calculate mean
+        std_rg = np.std(rg_values, axis=0)  # Calculate standard deviation
+        return times[0], mean_rg, std_rg
+    
+    # Process each group of files
+    results = []
+    for group in simulation_files_groups:
+        if group:  # Check if the list is not empty
+            time, mean, std = process_group(group)
+            results.append((time, mean, std))
+
+    # Generate plots based on the number of groups
+    if len(results) == 1:
+        # Plot for 1 group
+        plot_rg(results[0][0], results[0][1], results[0][2], None, None, None, None, None, None, output_folder)
+        plot_density(results[0][1], None, None, output_folder)
+    elif len(results) == 2:
+        # Plot for 2 groups
+        plot_rg(results[0][0], results[0][1], results[0][2],
+                results[1][0], results[1][1], results[1][2],
+                None, None, None, output_folder)
+        plot_density(results[0][1], results[1][1], None, output_folder)
+    elif len(results) == 3:
+        # Plot for 3 groups
+        plot_rg(results[0][0], results[0][1], results[0][2],
+                results[1][0], results[1][1], results[1][2],
+                results[2][0], results[2][1], results[2][2], output_folder)
+        plot_density(results[0][1], results[1][1], results[2][1], output_folder)
+    else:
+        raise ValueError("You must provide at least one group of simulation files.")

dynamispectra/SASA.py

@@ -0,0 +1,219 @@
+import numpy as np
+import matplotlib.pyplot as plt
+from scipy.stats import gaussian_kde
+import os
+
+def read_sasa(file):
+    """
+    Reads SASA data from a .xvg file.
+
+    Parameters:
+    -----------
+    file : str
+        Path to the .xvg file.
+
+    Returns:
+    --------
+    times : numpy.ndarray
+        Array of simulation times.
+    sasas : numpy.ndarray
+        Array of SASA values.
+    """
+    try:
+        print(f"Reading file: {file}")
+        
+        # Open the file and process line by line
+        times = []
+        sasas = []
+        
+        with open(file, 'r') as f:
+            for line in f:
+                # Skip comment lines and empty lines
+                if line.startswith(('#', '@', ';')) or line.strip() == '':
+                    continue
+                
+                # Try to extract the first two numeric values from the line
+                try:
+                    values = line.split()
+                    # Check if there are at least two values in the line
+                    if len(values) >= 2:
+                        time, sasa = map(float, values[:2])  # Use the first two values
+                        times.append(time / 1000)  # Convert time to nanoseconds
+                        sasas.append(sasa)
+                except ValueError:
+                    # Skip lines that cannot be converted to numbers
+                    print(f"Error processing line: {line.strip()}")
+                    continue
+        
+        # Check if the data is valid
+        if len(times) == 0 or len(sasas) == 0:
+            raise ValueError(f"File {file} does not contain valid data.")
+        
+        # Convert lists to numpy arrays
+        times = np.array(times)
+        sasas = np.array(sasas)
+        
+        return times, sasas
+    
+    except Exception as e:
+        print(f"Error reading file {file}: {e}")
+        return None, None
+
+def check_simulation_times(*time_arrays):
+    r"""
+    Checks if simulation times are consistent across files.
+
+    Parameters:
+    -----------
+    \*time_arrays : list of numpy.ndarray
+        Arrays of times to compare.
+    """
+    for i in range(1, len(time_arrays)):
+        if not np.allclose(time_arrays[0], time_arrays[i]):
+            raise ValueError(f"Simulation times do not match between file 1 and file {i+1}")
+
+def plot_sasa(time_simulation1, mean_simulation1, std_simulation1,
+              time_simulation2, mean_simulation2, std_simulation2,
+              time_simulation3, mean_simulation3, std_simulation3,
+              output_folder):
+    """
+    Generates the SASA plot with mean and standard deviation for the groups provided.
+    """
+    # Create figure for the SASA plot
+    plt.figure(figsize=(7, 6))
+    plt.plot()
+
+    # Plot for simulation1 (if provided)
+    if time_simulation1 is not None:
+        plt.plot(time_simulation1, mean_simulation1, label='Simulation 1', color='#333333', linewidth=2)
+        plt.fill_between(time_simulation1, mean_simulation1 - std_simulation1, mean_simulation1 + std_simulation1, color='#333333', alpha=0.2)
+
+    # Plot for simulation2 (if provided)
+    if time_simulation2 is not None:
+        plt.plot(time_simulation2, mean_simulation2, label='Simulation 2', color='#6A9EDA', linewidth=2)
+        plt.fill_between(time_simulation2, mean_simulation2 - std_simulation2, mean_simulation2 + std_simulation2, color='#6A9EDA', alpha=0.2)
+
+    # Plot for simulation3 (if provided)
+    if time_simulation3 is not None:
+        plt.plot(time_simulation3, mean_simulation3, label='Simulation 3', color='#54b36a', linewidth=2)
+        plt.fill_between(time_simulation3, mean_simulation3 - std_simulation3, mean_simulation3 + std_simulation3, color='#54b36a', alpha=0.2)
+
+    # Configure the SASA plot
+    plt.xlabel('Time (ns)', fontsize=12)
+    plt.ylabel('SASA (nm²)', fontsize=12)
+    plt.title('', fontsize=14)
+    plt.legend(frameon=False, loc='upper right', fontsize=10)
+    plt.tick_params(axis='both', which='major', labelsize=10)
+    plt.grid(False)
+
+    # Adjust x-axis limits to start at 0
+    plt.xlim(left=0)  # Set the minimum x-axis limit to 0
+    plt.xlim(right=100)
+    
+    # Adjust layout
+    plt.tight_layout()
+
+    # Save the SASA plot in TIFF and PNG formats
+    os.makedirs(output_folder, exist_ok=True)  # Create the folder if it doesn't exist
+
+    # Save as TIFF
+    plt.savefig(os.path.join(output_folder, 'sasa_plot.tiff'), format='tiff', dpi=300)
+    # Save as PNG
+    plt.savefig(os.path.join(output_folder, 'sasa_plot.png'), format='png', dpi=300)
+
+    # Show the SASA plot
+    plt.show()
+
+def plot_density(mean_simulation1, mean_simulation2, mean_simulation3, output_folder):
+    """
+    Generates the density plot for the groups provided.
+    """
+    # Create figure for the density plot
+    plt.figure(figsize=(6, 6))
+    plt.plot()
+
+    # Add KDE (Kernel Density Estimation) for each dataset (if provided)
+    if mean_simulation1 is not None:
+        kde_simulation1 = gaussian_kde(mean_simulation1)
+        x_vals = np.linspace(0, max(mean_simulation1), 1000)
+        plt.fill_between(x_vals, kde_simulation1(x_vals), color='#333333', alpha=0.5, label='Simulation 1')
+
+    if mean_simulation2 is not None:
+        kde_simulation2 = gaussian_kde(mean_simulation2)
+        x_vals = np.linspace(0, max(mean_simulation2), 1000)
+        plt.fill_between(x_vals, kde_simulation2(x_vals), color='#6A9EDA', alpha=0.6, label='Simulation 2')
+
+    if mean_simulation3 is not None:
+        kde_simulation3 = gaussian_kde(mean_simulation3)
+        x_vals = np.linspace(0, max(mean_simulation3), 1000)
+        plt.fill_between(x_vals, kde_simulation3(x_vals), color='#54b36a', alpha=0.5, label='Simulation 3')
+
+    # Configure the density plot
+    plt.xlabel('SASA (nm²)', fontsize=12)
+    plt.ylabel('Density', fontsize=12)
+    plt.title('', fontsize=14)
+    plt.legend(frameon=False, loc='upper left', fontsize=10)
+    plt.tick_params(axis='both', which='major', labelsize=10)
+    plt.grid(False)
+    plt.tight_layout()
+
+    # Save the density plot in TIFF and PNG formats
+    # Save as TIFF
+    plt.savefig(os.path.join(output_folder, 'density_plot.tiff'), format='tiff', dpi=300)
+    # Save as PNG
+    plt.savefig(os.path.join(output_folder, 'density_plot.png'), format='png', dpi=300)
+
+    # Show the density plot
+    plt.show()
+
+def sasa_analysis(output_folder, *simulation_files_groups):
+    r"""
+    Main function to generate SASA analysis and plots.
+
+    Parameters:
+    -----------
+    output_folder : str
+        Output folder to save the plots.
+    \*simulation_files_groups : list of str
+        List of paths to .xvg files for each simulation group.
+        You can pass 1, 2, or 3 groups.
+    """
+    # Helper function to process a group of files
+    def process_group(file_paths):
+        times = []
+        sasas = []
+        for file in file_paths:
+            time, sasa = read_sasa(file)
+            times.append(time)
+            sasas.append(sasa)
+        check_simulation_times(*times)  # Check if times are consistent
+        mean_sasa = np.mean(sasas, axis=0)  # Calculate mean
+        std_sasa = np.std(sasas, axis=0)  # Calculate standard deviation
+        return times[0], mean_sasa, std_sasa
+    
+    # Process each group of files
+    results = []
+    for group in simulation_files_groups:
+        if group:  # Check if the list is not empty
+            time, mean, std = process_group(group)
+            results.append((time, mean, std))
+
+    # Generate plots based on the number of groups
+    if len(results) == 1:
+        # Plot for 1 group
+        plot_sasa(results[0][0], results[0][1], results[0][2], None, None, None, None, None, None, output_folder)
+        plot_density(results[0][1], None, None, output_folder)
+    elif len(results) == 2:
+        # Plot for 2 groups
+        plot_sasa(results[0][0], results[0][1], results[0][2],
+                  results[1][0], results[1][1], results[1][2],
+                  None, None, None, output_folder)
+        plot_density(results[0][1], results[1][1], None, output_folder)
+    elif len(results) == 3:
+        # Plot for 3 groups
+        plot_sasa(results[0][0], results[0][1], results[0][2],
+                  results[1][0], results[1][1], results[1][2],
+                  results[2][0], results[2][1], results[2][2], output_folder)
+        plot_density(results[0][1], results[1][1], results[2][1], output_folder)
+    else:
+        raise ValueError("You must provide at least one group of simulation files.")