#include <atom.h>
Data Fields | |
| int | sort_x |
| float | x |
| float | y |
| float | z |
| char | name [5] |
| char | type [7] |
| char | chain [2] |
| char | symbol [3] |
| char | res_name [8] |
| int | id |
| int | seen |
| int | res_id |
| int | atype |
| int | charge |
| float | mass |
| float | radius |
| float | electroneg |
| float | occupancy |
| float | bfactor |
| char | pdb_insert |
| char | pdb_aloc |
| int | atomic_num |
Definition at line 52 of file atom.h.
| int s_atm::sort_x |
Index in the sorted tab by X coord
Definition at line 54 of file atom.h.
Referenced by count_atm_prop_vert_neigh(), count_pocket_lig_vert_ovlp(), get_mol_atm_neigh(), get_mol_ctd_atm_neigh(), get_mol_vert_neigh(), merge_atom_vert(), partition_x(), print_sorted_lst(), and rpdb_read().
| float s_atm::x |
Definition at line 56 of file atom.h.
Referenced by count_atm_prop_vert_neigh(), count_pocket_lig_vert_ovlp(), extract_wanted_vertices(), get_mol_atm_neigh(), get_mol_ctd_atm_neigh(), get_mol_vert_neigh(), get_mol_volume_ptr(), get_surrounding_atoms_idx(), get_wanted_atom_ids(), load_pdb_line(), load_vvertices(), partition_x(), print_atoms(), print_sorted_lst(), print_vvertices(), project_grid_on_atoms(), rpdb_read(), set_ASA(), set_barycenter(), set_basic_overlap_volume(), set_mc_overlap_volume(), set_mol_barycenter_ptr(), set_pocket_contacted_lig_name(), test_pdb_line(), testVvertice(), write_first_bfactor_density(), write_md_pocket_atoms(), write_pdb_atoms(), write_pocket_pdb(), and write_pocket_pdb_DB().
| float s_atm::y |
Definition at line 56 of file atom.h.
Referenced by count_atm_prop_vert_neigh(), count_pocket_lig_vert_ovlp(), extract_wanted_vertices(), get_mol_atm_neigh(), get_mol_ctd_atm_neigh(), get_mol_vert_neigh(), get_mol_volume_ptr(), get_surrounding_atoms_idx(), get_wanted_atom_ids(), load_pdb_line(), load_vvertices(), print_atoms(), print_vvertices(), project_grid_on_atoms(), rpdb_read(), set_ASA(), set_barycenter(), set_basic_overlap_volume(), set_mc_overlap_volume(), set_mol_barycenter_ptr(), set_pocket_contacted_lig_name(), test_pdb_line(), testVvertice(), write_first_bfactor_density(), write_md_pocket_atoms(), write_pdb_atoms(), write_pocket_pdb(), and write_pocket_pdb_DB().
| float s_atm::z |
Coords
Definition at line 56 of file atom.h.
Referenced by count_atm_prop_vert_neigh(), count_pocket_lig_vert_ovlp(), extract_wanted_vertices(), get_mol_atm_neigh(), get_mol_ctd_atm_neigh(), get_mol_vert_neigh(), get_mol_volume_ptr(), get_surrounding_atoms_idx(), get_wanted_atom_ids(), load_pdb_line(), load_vvertices(), print_atoms(), print_vvertices(), project_grid_on_atoms(), rpdb_read(), set_ASA(), set_barycenter(), set_basic_overlap_volume(), set_mc_overlap_volume(), set_mol_barycenter_ptr(), set_pocket_contacted_lig_name(), test_pdb_line(), testVvertice(), write_first_bfactor_density(), write_md_pocket_atoms(), write_pdb_atoms(), write_pocket_pdb(), and write_pocket_pdb_DB().
| char s_atm::name[5] |
Atom name
Definition at line 57 of file atom.h.
Referenced by atm_corsp(), load_pdb_line(), print_atoms(), rpdb_read(), test_pdb_line(), write_first_bfactor_density(), write_md_pocket_atoms(), write_pdb_atoms(), write_pocket_pdb(), and write_pocket_pdb_DB().
| char s_atm::type[7] |
Atom type
Definition at line 57 of file atom.h.
Referenced by load_pdb_line(), print_atoms(), rpdb_read(), test_pdb_line(), write_pdb_atoms(), write_pocket_pdb(), and write_pocket_pdb_DB().
| char s_atm::chain[2] |
Chain name
Definition at line 57 of file atom.h.
Referenced by countResidues(), load_pdb_line(), print_atoms(), rpdb_read(), set_atom_based_descriptors(), test_pdb_line(), write_first_bfactor_density(), write_md_pocket_atoms(), write_pdb_atoms(), write_pocket_pdb(), and write_pocket_pdb_DB().
| char s_atm::symbol[3] |
Chemical symbol of the atom
Definition at line 57 of file atom.h.
Referenced by get_surrounding_atoms_idx(), load_pdb_line(), load_vvertices(), print_atoms(), rpdb_read(), test_pdb_line(), write_first_bfactor_density(), write_md_pocket_atoms(), write_pdb_atoms(), write_pocket_pdb(), and write_pocket_pdb_DB().
| char s_atm::res_name[8] |
Atom residue name
Definition at line 57 of file atom.h.
Referenced by load_pdb_line(), print_atoms(), rpdb_read(), set_atom_based_descriptors(), set_pocket_contacted_lig_name(), write_first_bfactor_density(), write_md_pocket_atoms(), write_pdb_atoms(), write_pocket_pdb(), and write_pocket_pdb_DB().
| int s_atm::id |
Atom id
Definition at line 63 of file atom.h.
Referenced by atm_corsp(), atom_in_list(), count_pocket_contacted_atms(), get_mol_atm_neigh(), get_pocket_contacted_atms(), get_unique_atoms(), get_vert_contacted_atms(), get_wanted_atom_ids(), load_pdb_line(), print_atoms(), print_vvertices(), rpdb_read(), test_pdb_line(), write_first_bfactor_density(), write_md_pocket_atoms(), write_pdb_atoms(), write_pocket_pdb(), and write_pocket_pdb_DB().
| int s_atm::seen |
Say if we have seen this atom during a neighbor search
Definition at line 63 of file atom.h.
Referenced by get_mol_ctd_atm_neigh().
| int s_atm::res_id |
Atom residue ID
Definition at line 63 of file atom.h.
Referenced by atm_corsp(), check_pockets(), count_atm_prop_vert_neigh(), countResidues(), desc_pocket(), load_pdb_line(), print_atoms(), rpdb_read(), set_atom_based_descriptors(), test_pdb_line(), write_first_bfactor_density(), write_md_pocket_atoms(), write_pdb_atoms(), write_pocket_pdb(), and write_pocket_pdb_DB().
| int s_atm::atype |
| int s_atm::charge |
Atom charge
Definition at line 63 of file atom.h.
Referenced by load_pdb_line(), print_atoms(), rpdb_read(), test_pdb_line(), write_first_bfactor_density(), write_md_pocket_atoms(), write_pdb_atoms(), write_pocket_pdb(), and write_pocket_pdb_DB().
| float s_atm::mass |
Mass
Definition at line 70 of file atom.h.
Referenced by get_mol_mass(), get_mol_mass_ptr(), print_atoms(), and rpdb_read().
| float s_atm::radius |
Vdw radius
Definition at line 70 of file atom.h.
Referenced by get_mol_volume_ptr(), print_atoms(), rpdb_read(), set_ASA(), set_basic_overlap_volume(), and set_mc_overlap_volume().
| float s_atm::electroneg |
Electronegativity
Definition at line 70 of file atom.h.
Referenced by fill_vvertices(), rpdb_read(), set_ASA(), and set_atom_based_descriptors().
| float s_atm::occupancy |
Occupancy
Definition at line 70 of file atom.h.
Referenced by load_pdb_line(), print_atoms(), rpdb_read(), test_pdb_line(), write_first_bfactor_density(), write_md_pocket_atoms(), write_pdb_atoms(), write_pocket_pdb(), and write_pocket_pdb_DB().
| float s_atm::bfactor |
B-factor for christal structures
Definition at line 70 of file atom.h.
Referenced by load_pdb_line(), print_atoms(), project_grid_on_atoms(), rpdb_read(), set_atom_based_descriptors(), test_pdb_line(), write_first_bfactor_density(), write_md_pocket_atoms(), write_pdb_atoms(), write_pocket_pdb(), and write_pocket_pdb_DB().
| char s_atm::pdb_insert |
PDB insertion code
Definition at line 76 of file atom.h.
Referenced by load_pdb_line(), rpdb_read(), test_pdb_line(), write_first_bfactor_density(), write_md_pocket_atoms(), write_pdb_atoms(), write_pocket_pdb(), and write_pocket_pdb_DB().
| char s_atm::pdb_aloc |
PDB alternate location code
Definition at line 76 of file atom.h.
Referenced by load_pdb_line(), rpdb_read(), test_pdb_line(), write_first_bfactor_density(), write_md_pocket_atoms(), write_pdb_atoms(), write_pocket_pdb(), and write_pocket_pdb_DB().
1.5.6