def _is_element_or_specie(s: str) -> bool:
if s in ['D', 'D+', 'D-', 'T']:
return True
try:
_ = Element(s)
except ValueError:
try:
_ = Specie.from_string(s)
except ValueError:
print(s)
return False
return True
def _get_atomic_mass(element_or_specie: str) -> float:
"""
Get atomic mass from element or specie string
Args:
element_or_specie (str): specie or element string
Returns: float mass
"""
try:
return Element(element_or_specie).atomic_mass
except Exception:
return Specie.from_string(element_or_specie).element.atomic_mass
def _get_charge(element_or_specie: Union[str, Element, Specie]) -> float:
"""
Get charge from element or specie
Args:
element_or_specie (str or Element or Specie): element or specie
Returns: charge float
"""
if isinstance(element_or_specie, Specie):
return element_or_specie.oxi_state
if isinstance(element_or_specie, str):
try:
return Specie.from_string(element_or_specie).oxi_state
except Exception:
return 0.0
return 0.0