pyTEMlib 0.2025.4.1__py3-none-any.whl → 0.2025.9.1__py3-none-any.whl

build/lib/pyTEMlib/graph_viz.py

@@ -0,0 +1,599 @@
+"""
+##################################################################
+# plotting functions for graph_tools
+##################################################################
+
+part of pyTEMlib
+a pycrosccopy package
+
+Author: Gerd Duscher
+First Version: 2022-01-08
+"""
+import numpy as np
+import ase
+
+import plotly.graph_objects as go
+import plotly.express as px
+
+import pyTEMlib.crystal_tools
+import pyTEMlib.graph_tools
+
+
+def get_plot_bonds(atoms):
+    """Get plotly data for bonds."""
+    connectivity_matrix = atoms.info['bonds']['connectivity_matrix']
+    data = []
+    for row in range(1, connectivity_matrix.shape[0]):
+        for column in range(row):
+            if connectivity_matrix[column, row]:
+                lines = dict(type='scatter3d',
+                     x=atoms.positions[[column, row],0],
+                     y=atoms.positions[[column, row],1],
+                     z=atoms.positions[[column, row],2],
+                     mode='lines',
+                     name='',
+                     line=dict(color='rgb(70,70,70)', width=1.5))
+                data.append(lines)
+    return data
+
+def plot_atoms(atoms: ase.Atoms, polyhedra_indices=None, plot_bonds=False, color='', template=None, atom_size=None, max_size=35) -> go.Figure:
+    """
+    Plot structure in a ase.Atoms object with plotly
+    
+    If the info dictionary of the atoms object contains bond or polyedra information, these can be set tobe plotted
+    
+    Partameter:
+    -----------
+    atoms: ase.Atoms object
+        structure of supercell
+    polyhedra_indices: list of integers
+        indices of polyhedra to be plotted
+    plot_bonds: boolean
+        whether to plot bonds or not
+
+    Returns:
+    --------
+    fig: plotly figure object
+        handle to figure needed to modify appearance
+    """
+    energies = np.zeros(len(atoms))
+    if 'bonds' in atoms.info:
+        if 'atom_energy' in atoms.info['bonds']:
+            energies = np.round(np.array(atoms.info['bonds']['atom_energy'] - 12 * atoms.info['bonds']['ideal_bond_energy']) *1000,0)
+    
+            for atom in atoms:
+                if atom.index not in atoms.info['bonds']['super_cell_atoms']:
+                    energies[atom.index] = 0.
+    if color == 'coordination':
+        colors = atoms.info['bonds']['coordination']
+    elif color == 'layer':
+        colors = atoms.positions[:, 2]
+    elif color == 'energy':
+        colors = energies
+        colors[colors>50] = 50
+        colors = np.log(1+ energies)
+        
+    else: 
+        colors = atoms.get_atomic_numbers()
+        
+    if atom_size is None:
+        atom_size = atoms.get_atomic_numbers()*4
+    elif isinstance(atom_size, float):
+        atom_size = atoms.get_atomic_numbers()*4*atom_size
+        atom_size[atom_size>max_size] = max_size
+    elif isinstance(atom_size, int):
+        atom_size = [atom_size]*len(atoms)
+    if len(atom_size) !=  len(atoms):
+        atom_size = [10]*len(atoms)
+        print('wrong length of atom_size parameter')
+    plot_polyhedra = False
+    data = []
+    if polyhedra_indices is not None:
+        if 'polyhedra' in atoms.info:   
+            if polyhedra_indices == -1:
+                data = plot_polyhedron(atoms.info['polyhedra']['polyhedra'], range(len(atoms.info['polyhedra']['polyhedra'])))
+                plot_polyhedra = True
+            elif isinstance(polyhedra_indices, list):
+                data = plot_polyhedron(atoms.info['polyhedra']['polyhedra'], polyhedra_indices)
+                plot_polyhedra = True
+    text = []
+    if 'bonds' in atoms.info:
+        coord = atoms.info['bonds']['coordination']
+        for atom in atoms:
+            if atom.index in atoms.info['bonds']['super_cell_atoms']:
+
+                text.append(f'Atom {atom.index}: coordination={coord[atom.index]}' +
+                            f'x:{atom.position[0]:.2f} \n y:{atom.position[1]:.2f} \n z:{atom.position[2]:.2f}')
+                if 'atom_energy' in atoms.info['bonds']:
+                    text[-1] += f"\n energy: {energies[atom.index]:.0f} meV"
+            else:
+                text.append('')
+    else: 
+        text = [''] * len(atoms)
+          
+    if plot_bonds:
+         data += get_plot_bonds(atoms)
+    if plot_polyhedra or plot_bonds:
+        fig = go.Figure(data=data)
+    else:
+        fig = go.Figure()
+    if color=='energy':
+        fig.add_trace(go.Scatter3d(
+                        mode='markers',
+                        x=atoms.positions[:,0], y=atoms.positions[:,1], z=atoms.positions[:,2],
+                        hovertemplate='<b>%{text}</b><extra></extra>',
+                        text = text,
+                        marker=dict(
+                            color=colors,
+                            size=atom_size,
+                            sizemode='diameter',
+                            colorscale='Rainbow', #px.colors.qualitative.Light24,
+                            colorbar=dict(thickness=10, orientation='h'))))
+                            #hover_name = colors)))  # ["blue", "green", "red"])))        
+    
+    elif 'bonds' in atoms.info:
+        fig.add_trace(go.Scatter3d(
+                        mode='markers',
+                        x=atoms.positions[:,0], y=atoms.positions[:,1], z=atoms.positions[:,2],
+                        hovertemplate='<b>%{text}</b><extra></extra>',
+                        text = text,
+                        marker=dict(
+                            color=colors,
+                            size=atom_size,
+                            sizemode='diameter',
+                            colorscale= px.colors.qualitative.Light24)))
+                            #hover_name = colors)))  # ["blue", "green", "red"])))         
+            
+    else:
+         fig.add_trace(go.Scatter3d(
+                        mode='markers',
+                        x=atoms.positions[:,0], y=atoms.positions[:,1], z=atoms.positions[:,2],
+                        marker=dict(
+                            color=colors,
+                            size=atom_size,
+                            sizemode='diameter',
+                            colorbar=dict(thickness=10),
+                            colorscale= px.colors.qualitative.Light24)))
+                            #hover_name = colors)))  # ["blue", "green", "red"])))         
+    fig.update_layout(width=1000, height=700, showlegend=False, template=template)
+    fig.update_layout(scene_aspectmode='data',
+                      scene_aspectratio=dict(x=1, y=1, z=1))
+
+    camera = {'up': {'x': 0, 'y': 1, 'z': 0},
+              'center': {'x': 0, 'y': 0, 'z': 0},
+              'eye': {'x': 0, 'y': 0, 'z': 1}}
+    fig.update_coloraxes(showscale=True)
+    fig.update_layout(scene_camera=camera, title=r"Al-GB $")
+    fig.update_scenes(camera_projection_type="orthographic" ) 
+    fig.show()
+    return fig
+
+
+def plot_super_cell(super_cell, shift_x=0.):
+    """ make a super_cell to plot with extra atoms at periodic boundaries"""
+
+    if not isinstance(super_cell, ase.Atoms):
+        raise TypeError('Need an ase Atoms object')
+
+    plot_boundary = super_cell * (2, 2, 3)
+    plot_boundary.positions[:, 0] = plot_boundary.positions[:, 0] - super_cell.cell[0, 0] * shift_x
+
+    del plot_boundary[plot_boundary.positions[:, 2] > super_cell.cell[2, 2] * 1.5 + 0.1]
+    del plot_boundary[plot_boundary.positions[:, 1] > super_cell.cell[1, 1] + 0.1]
+    del plot_boundary[plot_boundary.positions[:, 0] > super_cell.cell[0, 0] + 0.1]
+    del plot_boundary[plot_boundary.positions[:, 0] < -0.1]
+    plot_boundary.cell = super_cell.cell * (1, 1, 1.5)
+
+    return plot_boundary
+
+
+def plot_polyhedron(polyhedra, indices, center=False):
+    """
+    Information to plot polyhedra with plotly
+
+    Parameter
+    ---------
+    polyhedra: dict
+        dictionary of all polyhedra
+    indices: list or integer
+        list or index of polyhedron to plot.
+    center: boolean
+        whether to center polyhedra on origin
+
+    Returns
+    -------
+    data: dict
+        instructions to plot for plotly
+    """
+
+    if isinstance(indices, int):
+        indices = [indices]
+    if len(indices) == 0:
+        print('Did not find any polyhedra')
+        return {}
+
+    center_point = np.mean(polyhedra[indices[0]]['vertices'], axis=0)
+
+    if center:
+        print(center_point)
+        center = center_point
+    else:
+        center = [0, 0, 0]
+
+    data = []
+    for index in indices:
+        polyhedron = polyhedra[index]
+
+        vertices = polyhedron['vertices'] - center
+        faces = np.array(polyhedron['triangles'])
+        x, y, z = vertices.T
+        i_i, j_j, k_k = faces.T
+
+        mesh = dict(type='mesh3d',
+                    x=x,
+                    y=y,
+                    z=z,
+                    i=i_i,
+                    j=j_j,
+                    k=k_k,
+                    name='',
+                    opacity=0.2,
+                    color=px.colors.qualitative.Light24[len(vertices) % 24]
+                    )
+        tri_vertices = vertices[faces]
+        x_e = []
+        y_e = []
+        z_e = []
+        for t_v in tri_vertices:
+            x_e += [t_v[k % 3][0] for k in range(4)] + [None]
+            y_e += [t_v[k % 3][1] for k in range(4)] + [None]
+            z_e += [t_v[k % 3][2] for k in range(4)] + [None]
+
+        # define the lines to be plotted
+        lines = dict(type='scatter3d',
+                     x=x_e,
+                     y=y_e,
+                     z=z_e,
+                     mode='lines',
+                     name='',
+                     line=dict(color='rgb(70,70,70)', width=1.5))
+        data.append(mesh)
+        data.append(lines)
+    return data
+
+
+def plot_bonds(polyhedra):
+    """
+    Information to plot bonds with plotly
+
+    Parameter
+    ---------
+    polyhedra: dict
+        dictionary of all polyhedra
+
+    Returns
+    -------
+    data: dict
+        instructions to plot for plotly
+    """
+    indices = range(len(polyhedra))
+
+    data = []
+    for index in indices:
+        polyhedron = polyhedra[index]
+
+        vertices = polyhedron['vertices']
+        faces = np.array(polyhedron['triangles'])
+        x, y, z = vertices.T
+        i_i, j_j, k_k = faces.T
+
+        tri_vertices = vertices[faces]
+        x_e = []
+        y_e = []
+        z_e = []
+        for t_v in tri_vertices:
+            x_e += [t_v[k % 3][0] for k in range(4)] + [None]
+            y_e += [t_v[k % 3][1] for k in range(4)] + [None]
+            z_e += [t_v[k % 3][2] for k in range(4)] + [None]
+
+        # define the lines to be plotted
+        lines = dict(type='scatter3d',
+                     x=x_e,
+                     y=y_e,
+                     z=z_e,
+                     mode='lines',
+                     name='',
+                     line=dict(color='rgb(70,70,70)', width=1.5))
+        data.append(lines)
+    return data
+
+
+def get_boundary_polyhedra(polyhedra, boundary_x=0, boundary_width=0.5, verbose=True, z_lim=[0, 100]):
+    """
+    get indices of polyhedra at boundary (assumed to be parallel to x-axis)
+
+    Parameter
+    ---------
+    polyhedra: dict
+        dictionary of all polyhedra
+    boundary_x: float
+        position of boundary in Angstrom
+    boundary_width: float
+        width of boundary where center of polyhedra are considered in Angstrom
+    verbose: boolean
+        optional
+    z_lim: list
+        upper and lower limit of polyhedra to plot
+
+    Returns
+    -------
+    boundary_polyhedra: list
+        list of polyhedra at boundary
+    """
+    boundary_polyhedra = []
+    for key, polyhedron in polyhedra.items():
+        center = polyhedron['vertices'].mean(axis=0)
+        if abs(center[0] - boundary_x) < 0.5 and (z_lim[0] < center[2] < z_lim[1]):
+            boundary_polyhedra.append(key)
+            if verbose:
+                print(key, polyhedron['length'], center)
+
+    return boundary_polyhedra
+
+
+def plot_with_polyhedra(polyhedra, indices, atoms=None, title=''):
+    """
+    plot atoms and polyhedra with plotly
+
+    Parameter
+    ---------
+    polyhedra: dict
+        dictionary of all polyhedra
+    indices: list or integer
+        list or index of polyhedron to plot.
+    atoms: ase.Atoms
+        optional structure info to plot atoms (with correct color)
+
+    Returns
+    -------
+    fig: plotly.figure
+        plotly figure instance
+    """
+
+    data = plot_polyhedron(polyhedra, indices)
+    if not isinstance(atoms, ase.Atoms):
+        atoms = None
+
+    data[0]['opacity'] = 0.05
+    fig = go.Figure(data=data)
+    if atoms is not None:
+        fig.add_trace(go.Scatter3d(
+            mode='markers',
+            x=atoms.positions[:, 0], y=atoms.positions[:, 1], z=atoms.positions[:, 2],
+            marker=dict(
+                color=atoms.get_atomic_numbers(),
+                size=5,
+                sizemode='diameter',
+                colorscale=["blue", "green", "red"])))
+
+    fig.update_layout(width=1000, height=700, showlegend=False)
+    fig.update_layout(scene_aspectmode='data',
+                      scene_aspectratio=dict(x=1, y=1, z=1))
+
+    camera = {'up': {'x': 1, 'y': 0, 'z': 0},
+              'center': {'x': 0, 'y': 0, 'z': 0},
+              'eye': {'x': 0, 'y': 0, 'z': 1}}
+
+    fig.update_layout(scene_camera=camera, title=title)
+    fig.update_scenes(camera_projection_type="orthographic")
+    return fig
+
+
+def plot_supercell(supercell, size=(1, 1, 1), shift_x=0.25, title=''):
+    """
+    plot supercell with plotly
+
+    Parameter
+    ---------
+    supercell: ase.Atoms
+        optional structure info to plot atoms (with correct color)
+    shift_x: float
+        amount of shift in x direction of supercell
+    title: str
+        title of plot
+
+    Returns
+    -------
+    fig: plotly.figure
+        plotly figure instance
+    """
+
+    plot_cell = pyTEMlib.graph_tools.plot_super_cell(supercell * size, shift_x=shift_x)
+
+    # grain_boundary.cell.volume
+    supercell_area = supercell.cell.lengths()[1] / supercell.cell.lengths()[2]
+    print(supercell.symbols)
+    volume__bulk_atom = 16.465237835776012
+    ideal_volume = len(supercell.positions) * volume__bulk_atom
+    print(len(supercell.positions) * volume__bulk_atom, supercell.cell.volume)
+    x_0 = ideal_volume / supercell.cell.lengths()[1] / supercell.cell.lengths()[2]
+    print(f'Zero volume expansion supercell length: {x_0 / 10:.2f} nm; '
+          f' compared to actual {supercell.cell.lengths()[0] / 10:.2f} nm')
+
+    fig = go.Figure(data=[
+        go.Scatter3d(x=plot_cell.positions[:, 0], y=plot_cell.positions[:, 1], z=plot_cell.positions[:, 2],
+                     mode='markers',
+                     marker=dict(
+                         color=plot_cell.get_atomic_numbers(),
+                         size=5,
+                         sizemode='diameter',
+                         colorscale=["blue", "green", "red"]))])
+
+    fig.update_layout(width=700, margin=dict(r=10, l=10, b=10, t=10))
+    fig.update_layout(scene_aspectmode='data',
+                      scene_aspectratio=dict(x=1, y=1, z=1))
+
+    camera = dict(
+        up=dict(x=0, y=1, z=0),
+        center=dict(x=0, y=0, z=0),
+        eye=dict(x=0, y=0, z=1)
+    )
+    fig.update_layout(scene_camera=camera, title=title)
+    fig.update_scenes(camera_projection_type="orthographic")
+    return fig
+
+
+def plot_supercell_bonds(polyhedra, atoms, volumes=None, atom_size=15, title=''):
+    """
+    plot atoms and bonds with plotly
+
+    Parameter
+    ---------
+    polyhedra: dict
+        dictionary of all polyhedra
+    atoms: ase.Atoms
+        optional structure info to plot atoms (with correct color)
+    volumes: list
+        list of volumes, optional structure
+    atoms_size: float
+        sie of atoms to plot
+    title: str
+        title of plot
+
+    Returns
+    -------
+    fig: plotly.figure
+        plotly figure instance
+    """
+
+    data = plot_bonds(polyhedra)
+    if volumes is None:
+        volumes = [atom_size] * len(atoms.get_atomic_numbers())
+
+    fig = go.Figure(data=data)
+    fig.add_trace(go.Scatter3d(
+        mode='markers',
+        x=atoms.positions[:, 0], y=atoms.positions[:, 1], z=atoms.positions[:, 2],
+        marker=dict(
+            color=atoms.get_atomic_numbers(),
+            size=np.asarray(volumes) ** 2 / 10,
+            sizemode='diameter',
+            colorscale=["blue", "green", "red"])))
+
+    fig.update_layout(width=1000, height=700, showlegend=False)
+    fig.update_layout(scene_aspectmode='data',
+                      scene_aspectratio=dict(x=1, y=1, z=1))
+
+    camera = {'up': {'x': 0, 'y': 1, 'z': 0},
+              'center': {'x': 0, 'y': 0, 'z': 0},
+              'eye': {'x': 0, 'y': 0, 'z': 1}}
+    fig.update_layout(scene_camera=camera, title=title)
+    fig.update_scenes(camera_projection_type="orthographic")
+    return fig
+
+
+def plot_supercell_polyhedra(polyhedra, indices, atoms, volumes=None, title=''):
+    """
+    plot atoms and polyhedra with plotly
+
+    Parameter
+    ---------
+    polyhedra: dict
+        dictionary of all polyhedra
+    indices: list
+        list of indices of polyhedra to plot
+    atoms: ase.Atoms
+        optional structure info to plot atoms (with correct color)
+    volumes: list
+        list of volumes, optional structure
+    title: str
+        title of plot
+
+    Returns
+    -------
+    fig: plotly.figure
+        plotly figure instance
+    """
+    data = plot_polyhedron(polyhedra, indices)
+    if volumes is None:
+        volumes = [10] * len(atoms.get_atomic_numbers())
+
+    fig = go.Figure(data=data)
+    fig.add_trace(go.Scatter3d(
+        mode='markers',
+        x=atoms.positions[:, 0], y=atoms.positions[:, 1], z=atoms.positions[:, 2],
+        marker=dict(
+            color=atoms.get_atomic_numbers(),
+            size=np.asarray(volumes)**2 / 10,
+            sizemode='diameter',
+            colorscale=["blue", "green", "red"])))
+
+    fig.update_layout(width=1000, height=700, showlegend=False)
+    fig.update_layout(scene_aspectmode='data',
+                      scene_aspectratio=dict(x=1, y=1, z=1))
+
+    camera = {'up': {'x': 0, 'y': 1, 'z': 0},
+              'center': {'x': 0, 'y': 0, 'z': 0},
+              'eye': {'x': 0, 'y': 0, 'z': 1}}
+    fig.update_layout(scene_camera=camera, title=title)
+    fig.update_scenes(camera_projection_type="orthographic")
+    return fig
+
+
+def show_polyhedra(polyhedra, boundary_polyhedra, atoms, volumes=None, title=f''):
+    """
+    plot polyhedra and atoms of vertices with plotly
+
+    Parameter
+    ---------
+    polyhedra: dict
+        dictionary of all polyhedra
+    boundary_polyhedra: list
+        list of indices of polyhedra to plot
+    atoms: ase.Atoms
+        optional structure info to plot atoms (with correct color)
+    volumes: list
+        list of volumes, optional structure
+    title: str
+        title of plot
+
+    Returns
+    -------
+    fig: plotly.figure
+        plotly figure instance
+    """
+
+    data = plot_polyhedron(polyhedra, boundary_polyhedra)
+    atom_indices = []
+    for poly in boundary_polyhedra:
+        atom_indices.extend(polyhedra[poly]['indices'])
+    atom_indices = list(set(atom_indices))
+    atomic_numbers = []
+    atomic_volumes = []
+    for atom in atom_indices:
+        atomic_numbers.append(atoms[atom].number)
+        atomic_volumes.append(volumes[atoms[atom].index] ** 2 / 10)
+
+    if volumes is None:
+        atomic_volumes = [10] * len(atoms.get_atomic_numbers())
+    fig = go.Figure(data=data)
+
+    fig.add_trace(go.Scatter3d(
+        mode='markers',
+        x=atoms.positions[atom_indices, 0], y=atoms.positions[atom_indices, 1], z=atoms.positions[atom_indices, 2],
+        marker=dict(
+            color=atomic_numbers,
+            size=atomic_volumes,
+            sizemode='diameter',
+            colorscale=["blue", "green", "red"])))
+
+    fig.update_layout(width=1000, height=700, showlegend=False)
+    fig.update_layout(scene_aspectmode='data',
+                      scene_aspectratio=dict(x=1, y=1, z=1))
+
+    camera = {'up': {'x': 1, 'y': 0, 'z': 0},
+              'center': {'x': 0, 'y': 0, 'z': 0},
+              'eye': {'x': 0, 'y': 0, 'z': 1}}
+    fig.update_layout(scene_camera=camera, title=title)
+    fig.update_scenes(camera_projection_type="orthographic")
+    return fig

build/lib/pyTEMlib/image/__init__.py

@@ -0,0 +1,37 @@
+"""
+Image Module
+
+Should contain
+- general feature extraction
+- geometry feature extraction
+- atom finding
+- denoising
+- windowing
+- transforms (e.g., radon, hough)
+
+Submodules
+----------
+.. autosummary::
+    :toctree: _autosummary
+
+"""
+ 
+from .image_window import ImageWindowing
+from .image_utilities import crop_image, flatten_image, inpaint_image, warp, rebin
+from .image_clean import decon_lr, clean_svd, background_correction
+from .image_atoms import find_atoms, atom_refine, intensity_area, atoms_clustering
+from .image_graph import find_polyhedra, breadth_first_search, breadth_first_search_flexible
+from .image_graph import get_base_atoms
+from .image_distortion import get_distortion_matrix, undistort, undistort_sitk
+from .image_registration import complete_registration, rigid_registration, demon_registration
+from .image_fft import power_spectrum, diffractogram_spots, adaptive_fourier_filter
+from .image_fft import rotational_symmetry_diffractogram
+
+
+__all__ = ['ImageWindowing', 'crop_image', 'decon_lr', 'clean_svd', 'background_correction',
+           'find_atoms', 'atom_refine', 'intensity_area', 'atoms_clustering',  
+           'find_polyhedra', 'breadth_first_search', 'breadth_first_search_flexible', 'get_base_atoms',
+           'get_distortion_matrix', 'undistort', 'undistort_sitk',
+           'complete_registration', 'demon_registration', 'rigid_registration', 
+           'flatten_image', 'inpaint_image', 'warp', 'rebin',
+           'power_spectrum', 'diffractogram_spots', 'adaptive_fourier_filter', 'rotational_symmetry_diffractogram']