void ClusteringBase::calculate() {
// All the clusters have zero size initially
for(unsigned i=0; i<cluster_sizes.size(); ++i) { cluster_sizes[i].first=0; cluster_sizes[i].second=i; }
// Do the clustering bit
performClustering();
// Order the clusters in the system by size (this returns ascending order )
std::sort( cluster_sizes.begin(), cluster_sizes.end() );
}
void DFSBasicWithSurface::calculate(){
// Do the clustring
performClustering();
// Retrieve the atoms in the largest cluster
std::vector<unsigned> myatoms; retrieveAtomsInCluster( clustr, myatoms );
// The size of the cluster
setValue( myatoms.size() );
}
void DFSClusterDiameter::calculate(){
// Do the clustring
performClustering();
// Retrieve the atoms in the largest cluster
std::vector<unsigned> myatoms; retrieveAtomsInCluster( clustr, myatoms );
// Activate the relevant tasks
deactivateAllTasks(); std::vector<unsigned> active_tasks( getFullNumberOfTasks(), 0 );
for(unsigned i=1;i<myatoms.size();++i){
for(unsigned j=0;j<i;++j) active_tasks[ myatoms[i]*getNumberOfNodes() + myatoms[j] ] = 1;
}
activateTheseTasks( active_tasks );
// Now do the calculation
runAllTasks();
}
