ppmd.utility.xyz module

class ppmd.utility.xyz.XYZ(filename)

Bases: object

Hold the data read from an xyz file.

comment

Comment provided in given xyz file.

labels

Atom labels in file if found

num_atoms

Number of atoms in given xyz file.

positions

Atoms positions in file.

ppmd.utility.xyz.numpy_to_xyz(arr, filename, symbol='A', append=False)

Write a N*3 array to a file in xyz format :param arr: numpy array to write. :param filename: name of file to write to.