crisp-ase 1.0.0.post0.dev0__py3-none-any.whl

CRISP/data_analysis/prdf.py

@@ -0,0 +1,403 @@
+"""
+CRISP/data_analysis/prdf.py
+
+This script performs Radial Distribution Function analysis on molecular dynamics trajectory data.
+"""
+
+
+import os
+import numpy as np
+import pickle
+import math
+from ase.io import read
+from ase import Atoms
+from typing import Optional, Union, Tuple, List
+from joblib import Parallel, delayed
+import matplotlib.pyplot as plt
+from matplotlib.animation import FuncAnimation
+
+def check_cell_and_r_max(atoms: Atoms, rmax: float):
+    """
+    Check that the cell is large enough to contain a sphere of radius rmax.
+    
+    Parameters
+    ----------
+    atoms : Atoms
+        ASE Atoms object with cell information
+    rmax : float
+        Maximum radius to consider
+        
+    Raises
+    ------
+    ValueError
+        If cell is not defined or too small for requested rmax
+    """
+    if not atoms.cell.any():
+        raise ValueError("RDF Error: The system's cell is not defined.")
+    
+    cell = atoms.cell
+    try:
+        lengths = cell.lengths()
+        if np.min(lengths) < 2 * rmax:
+            raise ValueError(f"RDF Error: Cell length {np.min(lengths)} is smaller than 2*rmax ({2*rmax}).")
+    except AttributeError:
+        volume = cell.volume
+        required_volume = (4/3) * math.pi * rmax**3
+        if volume < required_volume:
+            raise ValueError(f"RDF Error: Cell volume {volume} is too small for rmax {rmax} (required >= {required_volume}).")
+
+def compute_pairwise_rdf(atoms: Atoms,
+                         ref_indices: List[int],
+                         target_indices: List[int],
+                         rmax: float, nbins: int,
+                         volume: Optional[float] = None):
+    """
+    Compute pairwise radial distribution function between sets of atoms.
+    
+    Parameters
+    ----------
+    atoms : Atoms
+        ASE Atoms object
+    ref_indices : List[int]
+        Indices of reference atoms
+    target_indices : List[int]
+        Indices of target atoms
+    rmax : float
+        Maximum radius for RDF calculation
+    nbins : int
+        Number of bins for histogram
+    volume : float, optional
+        Custom normalization volume to use instead of cell volume.
+        Useful for non-periodic systems or custom normalization.
+        (default: None, uses atoms.get_volume())
+        
+    Returns
+    -------
+    Tuple[np.ndarray, np.ndarray]
+        RDF values and corresponding bin centers
+    """
+    N_total = len(atoms)
+    dm = atoms.get_all_distances(mic=True)
+    dr = float(rmax / nbins)
+    volume = atoms.get_volume() if volume is None else volume
+
+    
+    if set(ref_indices) == set(target_indices):
+        sub_dm = dm[np.ix_(ref_indices, target_indices)]
+        sub_dm = np.triu(sub_dm, k=1)  # Exclude diagonal and use upper triangle
+        distances = sub_dm[sub_dm > 0]
+        
+        N = len(ref_indices)
+        
+        # Division by 2 for same-species pairs
+        norm = (4 * math.pi * dr * (N/volume) * N)/2
+    else:
+        sub_dm = dm[np.ix_(ref_indices, target_indices)]
+        distances = sub_dm[sub_dm > 0]
+        
+        N_A = len(ref_indices)
+        N_B = len(target_indices)
+        
+        norm = 4 * math.pi * dr * (N_A / volume) * N_B
+
+    hist, bin_edges = np.histogram(distances, bins=nbins, range=(0, rmax))
+    bin_centers = 0.5 * (bin_edges[1:] + bin_edges[:-1])
+    rdf = hist / (norm * (bin_centers**2))
+                  
+    return rdf, bin_centers
+
+class Analysis:
+    """
+    Class for analyzing atomic trajectories and calculating RDFs.
+    
+    Parameters
+    ----------
+    images : List[Atoms]
+        List of ASE Atoms objects representing trajectory frames
+    """
+    
+    def __init__(self, images: List[Atoms]):
+        self.images = images
+
+    def _get_slice(self, imageIdx: Optional[Union[int, slice]]):
+        """
+        Convert image index to slice for selecting trajectory frames.
+        
+        Parameters
+        ----------
+        imageIdx : Optional[Union[int, slice]]
+            Index or slice to select images
+            
+        Returns
+        -------
+        slice
+            Slice object for image selection
+        """
+        if imageIdx is None:
+            return slice(None)
+        return imageIdx
+
+    def get_rdf(self, 
+                rmax: float,
+                nbins: int = 100,
+                imageIdx: Optional[Union[int, slice]] = None,
+                atomic_indices: Optional[Tuple[List[int], List[int]]] = None,
+                return_dists: bool = False):
+        """
+        Calculate radial distribution function for trajectory frames.
+        
+        Parameters
+        ----------
+        rmax : float
+            Maximum radius for RDF calculation
+        nbins : int, optional
+            Number of bins for histogram (default: 100)
+        imageIdx : Optional[Union[int, slice]], optional
+            Index or slice to select images (default: None, all images)
+        atomic_indices : Optional[Tuple[List[int], List[int]]], optional
+            Tuple of (reference_indices, target_indices) for partial RDF
+        return_dists : bool, optional
+            Whether to return bin center distances (default: False)
+            
+        Returns
+        -------
+        List[Union[np.ndarray, Tuple[np.ndarray, np.ndarray]]]
+            List of RDF values or tuples (RDF, bin_centers) for each frame
+        """
+        sl = self._get_slice(imageIdx)
+        images_to_process = self.images[sl]
+
+        if atomic_indices is None:
+            def process_image(image: Atoms):
+                check_cell_and_r_max(image, rmax)
+                full_indices = list(range(len(image)))
+                rdf, bin_centers = compute_pairwise_rdf(image, full_indices, full_indices, rmax, nbins)
+                return (rdf, bin_centers) if return_dists else rdf
+        else:
+            ref_indices, target_indices = atomic_indices
+            def process_image(image: Atoms):
+                check_cell_and_r_max(image, rmax)
+                rdf, bin_centers = compute_pairwise_rdf(
+                    image,  
+                    ref_indices, 
+                    target_indices,
+                    rmax, 
+                    nbins
+                )
+                return (rdf, bin_centers) if return_dists else rdf
+
+        ls_rdf = Parallel(n_jobs=-1)(delayed(process_image)(image) for image in images_to_process)
+        return ls_rdf
+
+def plot_rdf(x_data_all, y_data_all, title=None, output_file=None):
+    """
+    Plot the average RDF with peak location marked by vertical line.
+    
+    Parameters
+    ----------
+    x_data_all : np.ndarray
+        Distance values in Ångström
+    y_data_all : List[np.ndarray]
+        RDF values for each frame
+    title : str, optional
+        Custom title for the plot
+    output_file : str, optional
+        Path to save the plot (if None, just display)
+        
+    Returns
+    -------
+    None
+    """
+    # Average RDF across all frames
+    y_data_avg = np.mean(y_data_all, axis=0)
+
+    # Index of the maximum y value in the average RDF
+    max_y_index = np.argmax(y_data_avg)
+    max_y_x = x_data_all[max_y_index]
+    max_y = y_data_avg[max_y_index]
+
+    plt.figure(figsize=(10, 6))
+    
+    plt.plot(x_data_all, y_data_avg, linewidth=2, label='Average RDF')
+    
+    plt.axvline(x=max_y_x, color='red', linestyle='--', label=f'Peak at {max_y_x:.2f} Å')
+    
+    plt.xlabel('Distance (Å)', fontsize=12)
+    plt.ylabel('g(r)', fontsize=12)
+    plt.title(title or 'Average Radial Distribution Function', fontsize=14)
+
+    plt.grid(True, alpha=0.3)
+    plt.legend(fontsize=10)
+    
+    plt.ylim(bottom=0, top=max_y * 1.2)
+    
+    plt.tight_layout()
+    
+    if output_file:
+        plt.savefig(output_file, dpi=300, bbox_inches='tight')
+        plt.show()  # Added to display plot in addition to saving it
+        plt.close()
+    else:
+        plt.show()
+
+
+def animate_rdf(x_data_all, y_data_all, output_file=None):
+    fig, ax = plt.subplots(figsize=(10, 6))
+    
+    y_data_avg = np.mean(y_data_all, axis=0)
+
+    plt.xlabel('Distance (Å)', fontsize=12)
+    plt.ylabel('g(r)', fontsize=12)
+    
+    max_y = max([np.max(y) for y in y_data_all] + [np.max(y_data_avg)]) * 1.1
+    
+    def update(frame):
+        ax.clear()  # Clears the previous frame
+        y = y_data_all[frame]
+        
+        ax.plot(x_data_all, y, linewidth=2, label='Current Frame')
+        
+        ax.plot(x_data_all, y_data_avg, linewidth=2, linestyle='--', 
+                color='purple', label='Average RDF')
+        
+        max_y_index = np.argmax(y)
+        max_y_x = x_data_all[max_y_index]
+        
+        ax.axvline(x=max_y_x, color='red', linestyle='--', label=f'Peak at {max_y_x:.2f} Å')
+        
+        ax.legend(fontsize=10)
+        ax.grid(True, alpha=0.3)
+        ax.set_ylim(0, max_y)
+        ax.set_title(f'Radial Distribution Function - Frame {frame}', fontsize=14)
+        return ax,
+
+    ani = FuncAnimation(fig, update, frames=range(len(y_data_all)), 
+                       interval=200, blit=False)
+
+    if output_file:
+        html_file = os.path.splitext(output_file)[0] + ".html"
+        html_code = ani.to_jshtml()
+        with open(html_file, 'w') as f:
+            f.write(html_code)
+        print(f"Interactive animation saved to '{html_file}'")
+        
+        try:
+            ani.save(output_file, writer='pillow', fps=5)
+            print(f"GIF animation saved to '{output_file}'")
+        except Exception as e:
+            print(f"Warning: Could not save GIF animation: {e}")
+        
+        plt.tight_layout() 
+        plt.close()
+    else:
+        plt.tight_layout()
+    
+    return ani
+
+def analyze_rdf(use_prdf: bool,
+                rmax: float,
+                traj_path: str,
+                nbins: int = 100,
+                frame_skip: int = 10,
+                output_filename: Optional[str] = None,
+                atomic_indices: Optional[Tuple[List[int], List[int]]] = None,
+                output_dir: str = 'custom_ase',
+                create_plots: bool = False):  
+    """
+    Analyze trajectory and calculate radial distribution functions.
+    
+    Parameters
+    ----------
+    use_prdf : bool
+        Whether to calculate partial RDF (True) or total RDF (False)
+    rmax : float
+        Maximum radius for RDF calculation
+    traj_path : str
+        Path to trajectory file
+    nbins : int, optional
+        Number of bins for histogram (default: 100)
+    frame_skip : int, optional
+        Number of frames to skip between analyses (default: 10)
+    output_filename : Optional[str], optional
+        Custom filename for output (default: None, auto-generated)
+    atomic_indices : Optional[Tuple[List[int], List[int]]], optional
+        Tuple of (reference_indices, target_indices) for partial RDF
+    output_dir : str, optional
+        Directory to save output files (default: 'custom_ase')
+    create_plots : bool, optional
+        Whether to create plots and animations of the RDF data (default: False)
+        
+    Returns
+    -------
+    dict
+        Dictionary containing x_data (bin centers) and y_data_all (RDF values for each frame)
+        
+    Raises
+    ------
+    ValueError
+        If no images found in trajectory or if atomic_indices is missing for PRDF
+    """
+    images = read(traj_path, index=f'::{frame_skip}')
+    if not isinstance(images, list):
+        images = [images]  
+        
+    if not images:
+        raise ValueError("No images found in the trajectory.")
+        
+    # Check cell validity for the first image
+    check_cell_and_r_max(images[0], rmax)
+    
+    analysis = Analysis(images)
+    
+    if use_prdf:
+        if atomic_indices is None:
+            raise ValueError("For partial RDF, atomic_indices must be provided.")
+        ls_rdf = analysis.get_rdf(rmax, nbins, atomic_indices=atomic_indices, return_dists=True)
+    else:
+        ls_rdf = analysis.get_rdf(rmax, nbins, atomic_indices=None, return_dists=True)
+    
+    x_data_all = ls_rdf[0][1]
+    y_data_all = [rdf for rdf, _ in ls_rdf]
+    
+    if output_dir:
+        os.makedirs(output_dir, exist_ok=True)
+    
+    if not output_filename:
+        if use_prdf:
+            if atomic_indices:
+                ref_str = f"{len(atomic_indices[0])}-atoms"
+                target_str = f"{len(atomic_indices[1])}-atoms"
+                base_name = f"prdf_{ref_str}_{target_str}"
+            else:
+                base_name = "prdf_custom_indices"
+        else:
+            base_name = "rdf_total"
+    else:
+        base_name = output_filename.rsplit('.', 1)[0] if '.' in output_filename else output_filename
+    
+    if output_dir:
+        pickle_file = os.path.join(output_dir, f"{base_name}.pkl")
+        with open(pickle_file, 'wb') as f:
+            pickle.dump({'x_data': x_data_all, 'y_data_all': y_data_all}, f)
+        
+        print(f"Data saved in '{pickle_file}'")
+        
+        if create_plots:
+            if use_prdf:
+                if atomic_indices:
+                    title = f"Partial RDF: {len(atomic_indices[0])} reference atoms, {len(atomic_indices[1])} target atoms"
+                else:
+                    title = "Partial RDF"
+            else:
+                title = "Total Radial Distribution Function"
+                
+            static_plot_file = os.path.join(output_dir, f"{base_name}_plot.png")
+            plot_rdf(x_data_all, y_data_all, title=title, output_file=static_plot_file)
+            print(f"Static plot saved in '{static_plot_file}'")
+            
+            if len(y_data_all) > 1:
+                animation_file = os.path.join(output_dir, f"{base_name}_animation.gif")
+                animate_rdf(x_data_all, y_data_all, output_file=animation_file)
+                print(f"Animation saved in '{animation_file}'")
+    
+    return {'x_data': x_data_all, 'y_data_all': y_data_all}