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... | |
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.