s_pocket Struct Reference

#include <pocket.h>

Data Fields
s_desc *	pdesc
c_lst_vertices *	v_lst
float	score
float	ovlp
float	ovlp2
float	vol_corresp
float	bary [3]
int	rank
int	size
int	nAlphaApol
int	nAlphaPol

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Detailed Description

pocket containing structure

Definition at line 59 of file pocket.h.

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Field Documentation

s_desc* s_pocket::pdesc

pointer to pocket descriptor structure

Definition at line 61 of file pocket.h.

Referenced by alloc_pocket(), calculate_md_dens_grid(), check_pockets(), compare_pockets_nasph(), compare_pockets_volume(), desc_pocket(), dropPocket(), mdpocket_characterize(), mergePockets(), pck_final_clust(), print_pocket(), reset_pocket(), set_basic_overlap_volume(), set_mc_overlap_volume(), set_normalized_descriptors(), set_pocket_contacted_lig_name(), set_pocket_mtvolume(), set_pocket_volume(), set_pockets_descriptors(), update_md_grid(), write_descriptors_DB(), write_md_descriptors(), write_pocket_pdb(), and write_pocket_pqr().

c_lst_vertices* s_pocket::v_lst

chained list of Voronoi vertices

Definition at line 63 of file pocket.h.

Referenced by alloc_pocket(), calculate_md_dens_grid(), clusterPockets(), count_pocket_contacted_atms(), desc_pocket(), drop_tiny(), dropPocket(), dropSmallNpolarPockets(), extract_wanted_vertices(), get_pocket_contacted_atms(), get_pocket_pvertices(), mdpocket_characterize(), mergePockets(), pck_final_clust(), pck_ml_clust(), pck_ml_clust_test(), print_pocket(), reIndexPockets(), searchPocket(), set_basic_overlap_volume(), set_mc_overlap_volume(), set_overlap_volumes(), set_pocket_mtvolume(), set_pocket_volume(), set_pockets_bary(), set_pockets_descriptors(), update_md_grid(), updateIds(), write_mdpockets_concat_pqr(), write_pocket_pdb(), write_pocket_pdb_DB(), write_pocket_pqr(), write_pocket_pqr_DB(), write_pockets_single_pdb(), and write_pockets_single_pqr().

float s_pocket::score

Discretize different parts of the score

Definition at line 64 of file pocket.h.

Referenced by compare_pockets_score(), print_pocket(), reset_pocket(), set_pockets_descriptors(), write_pocket_pdb(), and write_pocket_pqr().

float s_pocket::ovlp

Atomic overlap

Definition at line 64 of file pocket.h.

Referenced by compare_pockets_corresp(), print_pocket(), and reset_pocket().

float s_pocket::ovlp2

second overlap criterion

Definition at line 64 of file pocket.h.

Referenced by reset_pocket().

float s_pocket::vol_corresp

Volume overlap

Definition at line 64 of file pocket.h.

Referenced by compare_pockets_vol_corresp(), print_pocket(), reset_pocket(), set_basic_overlap_volume(), and set_mc_overlap_volume().

float s_pocket::bary[3]

Barycenter (center of mass) of the pocket

Definition at line 64 of file pocket.h.

Referenced by check_pockets(), desc_pocket(), refinePockets(), reIndexPockets(), set_pocket_contacted_lig_name(), and set_pockets_bary().

int s_pocket::rank

Rank of the pocket

Definition at line 70 of file pocket.h.

Referenced by reset_pocket().

int s_pocket::size

Definition at line 70 of file pocket.h.

Referenced by check_pockets(), clusterPockets(), desc_pocket(), get_pocket_pvertices(), and mergePockets().

int s_pocket::nAlphaApol

Number of apolar alpha spheres

Definition at line 70 of file pocket.h.

Referenced by c_lst_pockets_add_last(), dropSmallNpolarPockets(), mergePockets(), print_pocket(), reset_pocket(), updateIds(), write_descriptors_DB(), write_pocket_pdb(), and write_pocket_pqr().

int s_pocket::nAlphaPol

Number of polar alpha spheres

Definition at line 70 of file pocket.h.

Referenced by c_lst_pockets_add_last(), mergePockets(), reset_pocket(), and updateIds().

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

• pocket.h