xyz_file
parse_traj_file(filename)
Convert a provided xmol .xyz file into an array of atomic numbers and cartesian positions
Parameters
filename: str path to the .xyz file to read
Returns
tuple of :obj:np.ndarray
array of (N) atomic numbers and (N, 3) Cartesian positions
read from the given file
Source code in chmpy/fmt/xyz_file.py
parse_traj_string(contents, filename=None)
Convert provided xmol .xyz file contents into list of arrays of atomic numbers and cartesian positions
Parameters
contents: str text contents of the .xyz file to read
Returns
list of tuple of :obj:np.ndarray
list of (N) :obj:Element
and (N, 3) Cartesian positions
read from the given file
Source code in chmpy/fmt/xyz_file.py
parse_xyz_file(filename)
Convert a provided xmol .xyz file into an array of atomic numbers and cartesian positions
Parameters
filename: str path to the .xyz file to read
Returns
tuple of :obj:np.ndarray
array of (N) atomic numbers and (N, 3) Cartesian positions
read from the given file
Source code in chmpy/fmt/xyz_file.py
parse_xyz_string(contents, filename=None)
Convert provided xmol .xyz file contents into an array of atomic numbers and cartesian positions
Parameters
contents: str text contents of the .xyz file to read
Returns
tuple of :obj:np.ndarray
array of (N) atomic numbers and (N, 3) Cartesian positions
read from the given file