clump Namespace Reference

Clustering functions. This namespace contains functions that are used in the for clustering ice-like particles. More...

Functions

int largestIceCluster (std::string path, molSys::PointCloud< molSys::Point< double >, double > *yCloud, molSys::PointCloud< molSys::Point< double >, double > *iceCloud, std::vector< std::vector< int >> nList, std::vector< bool > *isIce, std::vector< int > *clusterID, std::vector< int > *nClusters, std::unordered_map< int, int > *indexNumber, int firstFrame)
 Finds the largest ice cluster. More...
 
int singleClusterLinkedList (molSys::PointCloud< molSys::Point< double >, double > *iceCloud, std::vector< std::vector< int >> nList, std::vector< int > *linkedList)
 
int clusterAnalysis (std::string path, molSys::PointCloud< molSys::Point< double >, double > *iceCloud, molSys::PointCloud< molSys::Point< double >, double > *yCloud, std::vector< std::vector< int >> nList, std::vector< std::vector< int >> &iceNeighbourList, double cutoff, int firstFrame, std::string bopAnalysis="q6")
 
int recenterClusterCloud (molSys::PointCloud< molSys::Point< double >, double > *iceCloud, std::vector< std::vector< int >> nList)
 Recenters the coordinates of a pointCloud. More...
 

Detailed Description

Clustering functions. This namespace contains functions that are used in the for clustering ice-like particles.

Particles are clustered according to Stoddard's algorithm (Stoddard J. Comp. Phys., 27, 291, 1977).

The largest ice cluster determines the largest cluster of ice-like particles, using a "linked list" created by the clustering algorithm. The determination of ice-like molecules can be done using the \( q_6 \) parameter, CHILL or CHILL+ parameters.

The largest ice cluster thus determined can be re-centered for ease of visualization.

Changelog