def test_get_string(self):
header = Header.from_string(HeaderTest.header_string)
struc = header.struct
central_atom = 'O'
a = FeffAtoms(struc, central_atom)
atoms = a.get_string()
self.assertEqual(atoms.splitlines()[3].split()[4], central_atom,
"failed to create ATOMS string")
def test_get_string(self):
header = Header.from_string(HeaderTest.header_string)
struc = header.struct
central_atom = 'O'
a = FeffAtoms(struc, central_atom)
atoms = a.get_string()
self.assertEqual(atoms.splitlines()[3].split()[4], central_atom,
"failed to create ATOMS string")
def get_feff_atoms(self, structure, central_atom):
"""
Creates string representation of atomic shell coordinates using in
ATOMS file and feff.inp.
Args:
structure:
structure object
central_atom:
symbol for absorbing atom
Returns:
String representation of atoms file.
"""
atoms = FeffAtoms(structure, central_atom)
return atoms.get_string()
