def amine(listAmine, count):
"""Count numbers of neighbor with atom type
in: list atom global
out: count with keys -> numbers of neighbors"""
for type in listAmine.keys():
for nitrogen in listAmine[type]:
nbNeighbor = numberNeigthbor(nitrogen["neighbors"])
for neighbor in nitrogen["neighbors"]:
neighbor_classif = structure.classificationATOM(neighbor)
count[type]["allNumberNeighbors"][neighbor_classif] = count[type]["allNumberNeighbors"][neighbor_classif] + 1
if not nbNeighbor in count[type].keys():
count[type][nbNeighbor] = structure.countClassificationAtoms()
if not nbNeighbor in count["GlobalAmine"].keys():
count["GlobalAmine"][nbNeighbor] = structure.countClassificationAtoms()
if neighbor_classif in count[type][nbNeighbor].keys():
count[type][nbNeighbor][neighbor_classif] = count[type][nbNeighbor][neighbor_classif] + 1
count["GlobalAmine"][nbNeighbor][neighbor_classif] = count["GlobalAmine"][nbNeighbor][neighbor_classif] + 1
else:
count[type][nbNeighbor]["others"] = count[type][nbNeighbor]["others"] + 1
count["GlobalAmine"][nbNeighbor]["others"] = count["GlobalAmine"][nbNeighbor]["others"] + 1
def globalNeighbors (listAtom, count):
"""Count numbers of neighbor with atom type
in: list atom global
out: count with keys -> numbers of neighbors"""
for atom in listAtom:
nbNeighbor = numberNeigthbor(atom["neighbors"])
for neighbor in atom["neighbors"]:
# print count
neighbor_classif = structure.classificationATOM(neighbor)
count["allNumberNeighbors"][neighbor_classif] = count["allNumberNeighbors"][neighbor_classif] + 1
if not nbNeighbor in count.keys():
count[nbNeighbor] = structure.countClassificationAtoms()
if neighbor_classif in count[nbNeighbor].keys():
count[nbNeighbor][neighbor_classif] = count[nbNeighbor][neighbor_classif] + 1
else:
count[nbNeighbor]["others"] = count[nbNeighbor]["others"] + 1