mooonpy.molspace.clusters module

class mooonpy.molspace.clusters.Cluster(in_set=None)[source]

Bases: object

composition

mass

members

class mooonpy.molspace.clusters.Clusters(molspace)[source]

Bases: dict

assign_clusters()[source]: Read molid from atom objects to populate clusters

compute_clusters()[source]: Compute molid from bond connectivity Note, this clears the object

compute_info()[source]: Compute the count of atom types in each cluster, and total mass

dict()[source]: Return a dict of the cluster member sets

mass_dict()[source]: Returns dict of {molid:mass}

mooonpy.molspace.clusters.first_neighbor(molspace)[source]: Function to compute single step per-atom graph