"""Functions using only python.
Note: All functions are supposed to work out of the box without any dependencies, i.e. do not depend on each other.
"""
[docs]def element_list_to_value(elem_list, replace_dict):
"""
Translate list of atoms as string to a list of values according to a dictionary.
This is recursive and should also work for nested lists.
Args:
elem_list (list): List of elements like ['H','C','O']
replace_dict (dict): python dictionary of atom label and value e.g. {'H':1,...}
Returns:
list: List of values for each atom.
"""
if isinstance(elem_list, str):
return replace_dict[elem_list]
elif isinstance(elem_list, list):
outlist = []
for i in range(len(elem_list)):
if isinstance(elem_list[i], list):
outlist.append(element_list_to_value(elem_list[i], replace_dict))
elif isinstance(elem_list[i], str):
outlist.append(replace_dict[elem_list[i]])
return outlist
[docs]def get_atom_property_dicts(identifier):
"""
Get a Dictionary for properties by identifier.
Args:
identifier (str): Which property to get.
Returns:
dict: Dictionary of Properties.
"""
global_proton_dict = {'H': 1, 'He': 2, 'Li': 3, 'Be': 4, 'b': 5, 'C': 6, 'N': 7, 'O': 8, 'F': 9, 'Ne': 10, 'Na': 11,
'Mg': 12, 'Al': 13, 'Si': 14, 'P': 15, 'S': 16, 'Cl': 17, 'Ar': 18, 'K': 19, 'Ca': 20,
'Sc': 21, 'Ti': 22, 'V': 23, 'Cr': 24, 'Mn': 25, 'Fe': 26, 'Co': 27, 'Ni': 28, 'Cu': 29,
'Zn': 30, 'Ga': 31, 'Ge': 32, 'As': 33, 'Se': 34, 'Br': 35, 'Kr': 36, 'Rb': 37, 'Sr': 38,
'Y': 39, 'Zr': 40, 'Nb': 41, 'Mo': 42, 'Tc': 43, 'Ru': 44, 'Rh': 45, 'Pd': 46, 'Ag': 47,
'Cd': 48, 'In': 49, 'Sn': 50, 'Sb': 51, 'Te': 52, 'I': 53, 'Xe': 54, 'Cs': 55, 'Ba': 56,
'La': 57, 'Ce': 58, 'Pr': 59, 'Nd': 60, 'Pm': 61, 'Sm': 62, 'Eu': 63, 'Gd': 64, 'Tb': 65,
'Dy': 66, 'Ho': 67, 'Er': 68, 'Tm': 69, 'Yb': 70, 'Lu': 71, 'Hf': 72, 'Ta': 73, 'W': 74,
'Re': 75, 'Os': 76, 'Ir': 77, 'Pt': 78, 'Au': 79, 'Hg': 80, 'Tl': 81, 'Pb': 82, 'Bi': 83,
'Po': 84, 'At': 85, 'Rn': 86, 'Fr': 87, 'Ra': 88, 'Ac': 89, 'Th': 90, 'Pa': 91, 'U': 92,
'Np': 93, 'Pu': 94, 'Am': 95, 'Cm': 96, 'Bk': 97, 'Cf': 98, 'Es': 99, 'Fm': 100, 'Md': 101,
'No': 102, 'Lr': 103, 'Rf': 104, 'Db': 105, 'Sg': 106, 'Bh': 107, 'Hs': 108, 'Mt': 109,
'Ds': 110, 'Rg': 111, 'Cn': 112, 'Nh': 113, 'Fl': 114, 'Mc': 115, 'Lv': 116, 'Ts': 117,
'Og': 118, 'Uue': 119}
inverse_global_proton_dict = {value: key for key, value in global_proton_dict.items()}
if identifier == "ToProton":
return global_proton_dict
if identifier == "FromProton":
return inverse_global_proton_dict