Input Output#
- cgbind.input_output.xyz_file_to_atoms(filename)#
/ From an .xyz file get a list of atoms
- Parameters:
filename – (str) .xyz filename
- Returns:
(list(Atom))
- cgbind.input_output.atoms_to_xyz_file(atoms, filename, title_line='')#
Print a standard .xyz file from a set of atoms
- Parameters:
atoms – (list(Atom))
filename – (str)
title_line – (str)
- cgbind.input_output.get_atoms_from_file(filename)#
Get a list of atoms from a structure file
- cgbind.input_output.xyzfile_to_atoms(filename)#
Convert a standard xyz file into a list of atoms
- Parameters:
filename – (str)
- Returns:
(list(cgbind.atoms.Atom))
- cgbind.input_output.molfile_to_atoms(filename)#
Convert a .mol file to a list of atoms
- Parameters:
filename – (str)
- Returns:
(list(Atom))
- cgbind.input_output.mol2file_to_atoms(filename)#
Convert a .mol file into a standard set of atoms
- Parameters:
filename – (str)
- Returns:
(lis(Atom))