#include <voronoi.h>
Data Fields | |
| int | resid |
| int | id |
| int | seen |
| int | qhullId |
| int | type |
| float | ray |
| float | x |
| float | y |
| float | z |
| int | sort_x |
| int | apol_neighbours |
| int | vneigh [4] |
| s_atm * | neigh [4] |
| float | bary [3] |
Definition at line 67 of file voronoi.h.
residue ID
Definition at line 69 of file voronoi.h.
Referenced by fill_vvertices(), print_pocket(), reIndexPockets(), searchPocket(), updateIds(), write_pdb_vert(), write_pocket_pdb(), write_pocket_pqr(), and write_pqr_vert().
| int s_vvertice::id |
vertice ID
Definition at line 70 of file voronoi.h.
Referenced by fill_vvertices(), get_mol_vert_neigh(), write_pdb_vert(), and write_pqr_vert().
| int s_vvertice::seen |
Say if we have seen this vertice during a neighbor search
Definition at line 70 of file voronoi.h.
Referenced by count_pocket_lig_vert_ovlp(), count_vert_neigh(), and fill_vvertices().
ID of the vertice in qhull output
Definition at line 70 of file voronoi.h.
Referenced by fill_vvertices().
| int s_vvertice::type |
0 if apolar contacts, 1 if polar
Definition at line 70 of file voronoi.h.
Referenced by fill_vvertices(), get_vert_apolar_density(), set_descriptors(), updateIds(), write_pdb_vert(), and write_pqr_vert().
| float s_vvertice::ray |
Ray of voronoi vertice
Definition at line 75 of file voronoi.h.
Referenced by fill_vvertices(), get_surrounding_atoms_idx(), get_vert_apolar_density(), get_verts_volume_ptr(), set_ASA(), set_basic_overlap_volume(), set_descriptors(), set_mc_overlap_volume(), set_pocket_mtvolume(), set_pocket_volume(), store_vertice_positions(), and write_pqr_vert().
| float s_vvertice::x |
X coord
Definition at line 76 of file voronoi.h.
Referenced by calculate_md_dens_grid(), count_atm_prop_vert_neigh(), count_pocket_lig_vert_ovlp(), count_vert_neigh(), extract_wanted_vertices(), fill_vvertices(), float_get_min_max_from_pockets(), get_mol_ctd_atm_neigh(), get_mol_vert_neigh(), get_surrounding_atoms_idx(), get_vert_apolar_density(), get_verts_volume_ptr(), partition_x(), pck_final_clust(), pck_ml_clust(), pck_ml_clust_test(), print_sorted_lst(), print_vvertices(), reIndexPockets(), set_basic_overlap_volume(), set_descriptors(), set_mc_overlap_volume(), set_pocket_mtvolume(), set_pocket_volume(), set_pockets_bary(), store_vertice_positions(), update_md_grid(), updateIds(), write_pdb_vert(), and write_pqr_vert().
| float s_vvertice::y |
Y coord
Definition at line 76 of file voronoi.h.
Referenced by calculate_md_dens_grid(), count_atm_prop_vert_neigh(), count_pocket_lig_vert_ovlp(), count_vert_neigh(), extract_wanted_vertices(), fill_vvertices(), float_get_min_max_from_pockets(), get_mol_ctd_atm_neigh(), get_mol_vert_neigh(), get_surrounding_atoms_idx(), get_vert_apolar_density(), get_verts_volume_ptr(), pck_final_clust(), pck_ml_clust(), pck_ml_clust_test(), print_vvertices(), reIndexPockets(), set_basic_overlap_volume(), set_descriptors(), set_mc_overlap_volume(), set_pocket_mtvolume(), set_pocket_volume(), set_pockets_bary(), store_vertice_positions(), update_md_grid(), updateIds(), write_pdb_vert(), and write_pqr_vert().
| float s_vvertice::z |
Z coord
Definition at line 76 of file voronoi.h.
Referenced by calculate_md_dens_grid(), count_atm_prop_vert_neigh(), count_pocket_lig_vert_ovlp(), count_vert_neigh(), extract_wanted_vertices(), fill_vvertices(), float_get_min_max_from_pockets(), get_mol_ctd_atm_neigh(), get_mol_vert_neigh(), get_surrounding_atoms_idx(), get_vert_apolar_density(), get_verts_volume_ptr(), pck_final_clust(), pck_ml_clust(), pck_ml_clust_test(), print_vvertices(), reIndexPockets(), set_basic_overlap_volume(), set_descriptors(), set_mc_overlap_volume(), set_pocket_mtvolume(), set_pocket_volume(), set_pockets_bary(), store_vertice_positions(), update_md_grid(), updateIds(), write_pdb_vert(), and write_pqr_vert().
Index in the sorted tab by X coord
Definition at line 80 of file voronoi.h.
Referenced by count_vert_neigh(), fill_vvertices(), merge_atom_vert(), partition_x(), print_sorted_lst(), and print_vvertices().
number of neighbouring apolar alpha spheres
Definition at line 81 of file voronoi.h.
Referenced by fill_vvertices().
| int s_vvertice::vneigh[4] |
vertice neighbours (4 contact atoms)
Definition at line 83 of file voronoi.h.
Referenced by clusterPockets(), and fill_vvertices().
The theorical 4 contacted atoms
Definition at line 84 of file voronoi.h.
Referenced by count_pocket_contacted_atms(), fill_vvertices(), get_mol_ctd_atm_neigh(), get_pocket_contacted_atms(), get_unique_atoms(), get_unique_atoms_DEPRECATED(), get_vert_contacted_atms(), print_vvertices(), set_barycenter(), and write_pocket_pdb().
| float s_vvertice::bary[3] |
Barycenter of the pocket
Definition at line 86 of file voronoi.h.
Referenced by set_barycenter(), and set_descriptors().
1.5.6