s_pdb Struct Reference

#include <rpdb.h>

Data Fields
FILE *	fpdb
s_atm *	latoms
s_atm **	latoms_p
s_atm **	lhetatm
s_atm **	latm_lig
int	natoms
int	nhetatm
int	natm_lig
float	A
float	B
float	C
float	alpha
float	beta
float	gamma
char	header [M_PDB_BUF_LEN]

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Detailed Description

Container of the PDB structure

Definition at line 68 of file rpdb.h.

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Field Documentation

FILE* s_pdb::fpdb

file handle of the pdb file

Definition at line 70 of file rpdb.h.

Referenced by free_pdb_atoms(), mdpocket_characterize(), process_pdb(), rpdb_open(), and rpdb_read().

s_atm* s_pdb::latoms

The list of atoms: contains all atoms!

Definition at line 72 of file rpdb.h.

Referenced by free_pdb_atoms(), load_vvertices(), rpdb_open(), rpdb_read(), set_descriptors(), and write_pockets_single_pdb().

s_atm** s_pdb::latoms_p

List of pointers to latoms elements.

Definition at line 74 of file rpdb.h.

Referenced by extract_wanted_vertices(), free_pdb_atoms(), get_actual_pocket_DEPRECATED(), get_explicit_desc(), get_surrounding_atoms_idx(), get_wanted_atom_ids(), project_grid_on_atoms(), rpdb_open(), rpdb_read(), set_ASA(), write_first_bfactor_density(), write_md_pocket_atoms(), and write_pocket_pdb_DB().

s_atm** s_pdb::lhetatm

List of pointer to heteroatoms in the latoms list.

Definition at line 75 of file rpdb.h.

Referenced by free_pdb_atoms(), rpdb_open(), rpdb_read(), and set_pocket_contacted_lig_name().

s_atm** s_pdb::latm_lig

List of pointer to the ligand atoms in the atom list

Definition at line 76 of file rpdb.h.

Referenced by desc_pocket(), free_pdb_atoms(), get_actual_pocket(), get_actual_pocket_DEPRECATED(), rpdb_open(), rpdb_read(), and test_set().

int s_pdb::natoms

Number of atoms

Definition at line 78 of file rpdb.h.

Referenced by extract_wanted_vertices(), get_actual_pocket_DEPRECATED(), get_explicit_desc(), get_surrounding_atoms_idx(), get_wanted_atom_ids(), load_vvertices(), project_grid_on_atoms(), rpdb_open(), set_descriptors(), write_first_bfactor_density(), and write_pockets_single_pdb().

int s_pdb::nhetatm

Number of HETATM

Definition at line 78 of file rpdb.h.

Referenced by rpdb_open(), and set_pocket_contacted_lig_name().

int s_pdb::natm_lig

Number of ligand atoms

Definition at line 78 of file rpdb.h.

Referenced by desc_pocket(), get_actual_pocket(), get_actual_pocket_DEPRECATED(), rpdb_open(), rpdb_read(), and test_set().

float s_pdb::A

Definition at line 82 of file rpdb.h.

Referenced by rpdb_read().

float s_pdb::B

Definition at line 82 of file rpdb.h.

Referenced by rpdb_read().

float s_pdb::C

Side lengths of the unit cell

Definition at line 82 of file rpdb.h.

Referenced by rpdb_read().

float s_pdb::alpha

Definition at line 82 of file rpdb.h.

Referenced by rpdb_read().

float s_pdb::beta

Definition at line 82 of file rpdb.h.

Referenced by rpdb_read().

float s_pdb::gamma

Angle between B and C, A and C, A and C

Definition at line 82 of file rpdb.h.

Referenced by rpdb_read().

char s_pdb::header[M_PDB_BUF_LEN]

Header container

Definition at line 85 of file rpdb.h.

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The documentation for this struct was generated from the following file:

• rpdb.h