def __call__(self, pars, namespace, values, option_string=None):
printf("starting protein prep, reading pdb file...")
protein = Protein(values)
printf(f"{len(protein.residues)} residues found!")
# TODO find the magic numbers for the box for onetep
protein.write_xyz(name="protein")
printf(f"protein.xyz file made for ONETEP\n Run this file")
sys.exit()
def __call__(self, pars, namespace, values, option_string=None):
"""This function is executed when setup is called."""
printf('starting protein prep, reading pdb file...')
protein = Protein(values)
printf(f'{len(protein.Residues)} residues found!')
# TODO find the magic numbers for the box for onetep
protein.write_xyz(name='protein')
printf(f'protein.xyz file made for ONETEP\n Run this file')
sys.exit()