Helper class for Cluster move for finding clusters. More...

Public Member Functions
std::optional< size_t >	findSeed (Random &random)
	Find first group; exclude satellites. More...

std::pair< std::vector< size_t >, bool >	findCluster (size_t seed_index)
	Find cluster. More...

	FindCluster (const Space &spc, const json &j)

Public Attributes
std::vector< size_t >	molecule_index
	index of all possible molecules to be considered

Friends
void	to_json (json &j, const FindCluster &cluster)
	Serialize to json.

Detailed Description

Helper class for Cluster move for finding clusters.

Todo:: This is a break-out from Cluster and further separation of functionality could be made

Member Function Documentation

std::pair< std::vector< size_t >, bool > Faunus::move::FindCluster::findCluster ( size_t seed_index )

Find cluster.

Parameters

seed_index Index of seed_index group to evaluate the cluster around

Returns: Pair w. vector for group indices in cluster and a bool if the cluster can be safely rotated in a PBC environment

std::optional< size_t > Faunus::move::FindCluster::findSeed ( Random & random )

Find first group; exclude satellites.

Satellites are molecules that cannot be used to seed a cluster but can be part of it, i.e.

rotated and translated. Here we therefore filter out any satellite molecules, and pick a random molecule index of what remains.

The documentation for this class was generated from the following files: