def amine(listAmine, count):
"""For amine structure search the neighbor and count the different element
in: structure where the neighbor is count
out: append in count structure"""
for type in listAmine.keys():
for nitrogen in listAmine[type]:
nbNeighbor = numberNeigthbor(nitrogen["neighbors"])
for neighbor in nitrogen["neighbors"]:
if not nbNeighbor in count[type].keys():
count[type][nbNeighbor] = structure.countElements()
if not nbNeighbor in count["GlobalAmine"].keys():
count["GlobalAmine"][nbNeighbor] = structure.countElements()
if neighbor["element"] in count[type][nbNeighbor].keys():
count[type][nbNeighbor][neighbor["element"]] = count[type][nbNeighbor][neighbor["element"]] + 1
count["GlobalAmine"][nbNeighbor][neighbor["element"]] = count["GlobalAmine"][nbNeighbor][neighbor["element"]] + 1
else:
count[type][nbNeighbor]["others"] = count[type][nbNeighbor]["others"] + 1
count["GlobalAmine"][nbNeighbor]["others"] = count["GlobalAmine"][nbNeighbor]["others"] + 1
def globalNeighbors (listAtom, count):
"""Search for each atom the neighbor and retrieve the number of neighbor and the number of each element
in: list Atom
out: append the value in count structure"""
for atom in listAtom:
nbNeighbor = numberNeigthbor(atom["neighbors"])
for neighbor in atom["neighbors"]:
if not nbNeighbor in count.keys():
count[nbNeighbor] = structure.countElements()
if neighbor["element"] in count[nbNeighbor].keys():
count[nbNeighbor][neighbor["element"]] = count[nbNeighbor][neighbor["element"]] + 1
else:
count[nbNeighbor]["others"] = count[nbNeighbor]["others"] + 1
