Python Molecule.atoms Beispiele

Beispiel #1

Datei: moltools.py Projekt: mszep/zeobuilder

def create_molecule(selected_nodes, parent=None):
    numbers = []
    coordinates = []
    atoms = list(iter_atoms(selected_nodes))
    for atom in atoms:
        numbers.append(atom.number)
        if parent is None:
            coordinates.append(atom.get_absolute_frame().t)
        else:
            coordinates.append(atom.get_frame_relative_to(parent).t)
    result = Molecule(numbers, coordinates)
    result.atoms = atoms
    return result

Beispiel #2

Datei: moltools.py Projekt: yuhangwang/zeobuilder

def create_molecule(selected_nodes, parent=None):
    numbers = []
    coordinates = []
    atoms = list(iter_atoms(selected_nodes))
    for atom in atoms:
        numbers.append(atom.number)
        if parent is None:
            coordinates.append(atom.get_absolute_frame().t)
        else:
            coordinates.append(atom.get_frame_relative_to(parent).t)
    result = Molecule(numbers, coordinates)
    result.atoms = atoms
    return result