XYZ.py 文件源码

def __init__(self, filename):
        self.filename = filename
        self.xyzfile = open(self.filename, 'r')
        self.offsets = []
        self.n_atoms = self._n_atoms()
        self.n_frames = self._n_frames()
        self.box_size = np.empty([self.n_frames, 3], dtype=np.float)
        self.atom_names = np.chararray([self.n_frames, self.n_atoms, 1], itemsize=3)
        self.coords = np.empty([self.n_frames, self.n_atoms, 3], dtype=np.float)
        self.read_all_frames()