mesh

molecule_to_meshes(molecule, **kwargs)

Convert the provided molecule into a list of trimesh Meshes representing the molecule either as van der Waals spheres or as a CPK representation.

Parameters:

Name	Type	Description	Default
molecule	Molecule	The molecule to represent	required
kwargs	dict	Optional Keyword arguments	{}

Returns:

Name	Type	Description
list		a list of meshes representing atoms and (optionally) bonds

Source code in chmpy/util/mesh.py

def molecule_to_meshes(molecule, **kwargs):
    """
    Convert the provided molecule into a list
    of trimesh Meshes representing the molecule
    either as van der Waals spheres or as a CPK
    representation.

    Args:
        molecule (Molecule): The molecule to represent
        kwargs (dict): Optional Keyword arguments

    Returns:
        list: a list of meshes representing atoms and (optionally) bonds
    """

    from trimesh.creation import icosphere, cylinder
    from trimesh import Scene
    from trimesh import Trimesh
    import numpy as np
    from chmpy import Element
    from copy import deepcopy

    representation = kwargs.get("representation", "ball_stick")
    base_sphere = icosphere(subdivisions=3)
    mesh_primitives = []
    n_points = len(base_sphere.vertices)
    vertices = []
    faces = []
    colors = []
    offset = 0
    meshes = {}
    for i, (el, pos) in enumerate(molecule):
        m = base_sphere.copy()
        m.apply_scale(getattr(el, f"{representation}_radius"))
        m.apply_translation(pos)
        m.visual.vertex_colors = np.repeat([el.color], n_points, axis=0)
        meshes[f"atom_{molecule.labels[i]}"] = m
    if representation == "ball_stick":
        bond_thickness = 0.12
        for i, (a, b, d) in enumerate(molecule.unique_bonds):
            x1 = molecule.positions[a]
            x3 = molecule.positions[b]
            cyl = cylinder(bond_thickness, d, segment=(x1, x3))
            cyl.visual.vertex_colors = np.repeat(
                [(100, 100, 100, 255),], cyl.vertices.shape[0], axis=0,
            )
            bond_label = f"bond_{molecule.labels[a]}_{molecule.labels[b]}"
            meshes[bond_label] = cyl
    return meshes

save_mesh(mesh, filename)

Save the given Trimesh to a file.

Parameters:

Name	Type	Description	Default
mesh	Trimesh	The mesh to save.	required
filename	str	The path to the destination file.	required

Source code in chmpy/util/mesh.py

def save_mesh(mesh, filename):
    """
    Save the given Trimesh to a file.

    Args:
        mesh (trimesh.Trimesh): The mesh to save.
        filename (str): The path to the destination file.
    """
    ext = filename.split(".")[-1]
    with open(filename, "wb") as f:
        mesh.export(f, ext)

    LOG.debug("Saved mesh %s to %s", mesh, filename)