s_mdparams Struct Reference

#include <mdparams.h>

Data Fields
char **	fsnapshot
char	fwantedpocket [M_MAX_PDB_NAME_LEN]
char *	f_pqr
char *	f_densdx
char *	f_freqdx
char *	f_densiso
char *	f_freqiso
char *	f_desc
char *	f_ppdb
char *	f_apdb
char *	f_appdb
int	nfiles
s_fparams *	fpar
int	flag_scoring
int	bfact_on_all

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Detailed Description

Structure containing input and output params for mdpocket

Definition at line 123 of file mdparams.h.

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Field Documentation

char** s_mdparams::fsnapshot

path of the snapshot form of the structure

Definition at line 125 of file mdparams.h.

Referenced by add_snapshot(), free_mdparams(), init_def_mdparams(), mdpocket_characterize(), mdpocket_detect(), and print_mdparams().

char s_mdparams::fwantedpocket[M_MAX_PDB_NAME_LEN]

path of the wanted pocket file

Definition at line 126 of file mdparams.h.

Referenced by get_mdpocket_args(), init_def_mdparams(), main(), mdpocket_characterize(), and print_mdparams().

char* s_mdparams::f_pqr

name of the pqr concatenated snapshot file

Definition at line 128 of file mdparams.h.

Referenced by free_mdparams(), get_mdpocket_args(), and init_def_mdparams().

char * s_mdparams::f_densdx

name of the density dx grid file

Definition at line 128 of file mdparams.h.

Referenced by free_mdparams(), get_mdpocket_args(), init_def_mdparams(), and mdpocket_detect().

char * s_mdparams::f_freqdx

name of the frequency dx grid file

Definition at line 128 of file mdparams.h.

Referenced by free_mdparams(), get_mdpocket_args(), init_def_mdparams(), and mdpocket_detect().

char * s_mdparams::f_densiso

name of the density iso pdb file

Definition at line 128 of file mdparams.h.

Referenced by get_mdpocket_args(), init_def_mdparams(), and mdpocket_detect().

char * s_mdparams::f_freqiso

name of the frequency iso pdb file

Definition at line 128 of file mdparams.h.

Referenced by get_mdpocket_args(), init_def_mdparams(), and mdpocket_detect().

char * s_mdparams::f_desc

name of the descriptor file

Definition at line 128 of file mdparams.h.

Referenced by free_mdparams(), get_mdpocket_args(), init_def_mdparams(), and mdpocket_characterize().

char * s_mdparams::f_ppdb

name of the pocket pdb output file

Definition at line 128 of file mdparams.h.

Referenced by get_mdpocket_args(), init_def_mdparams(), and mdpocket_characterize().

char * s_mdparams::f_apdb

name of the atoms pdb output file

Definition at line 128 of file mdparams.h.

Referenced by get_mdpocket_args(), init_def_mdparams(), and mdpocket_characterize().

char * s_mdparams::f_appdb

name of the all atoms pdb output file

Definition at line 128 of file mdparams.h.

Referenced by get_mdpocket_args(), init_def_mdparams(), and mdpocket_detect().

int s_mdparams::nfiles

number of files to analyse

Definition at line 137 of file mdparams.h.

Referenced by add_list_snapshots(), add_snapshot(), init_def_mdparams(), mdpocket_characterize(), mdpocket_detect(), and print_mdparams().

s_fparams* s_mdparams::fpar

fparams container

Definition at line 138 of file mdparams.h.

Referenced by free_mdparams(), get_mdpocket_args(), mdpocket_characterize(), mdpocket_detect(), mdprocess_pdb(), and write_md_grid().

int s_mdparams::flag_scoring

perform fpocket scoring on grid points instead of voronoi vertice counting

Definition at line 139 of file mdparams.h.

Referenced by calculate_md_dens_grid(), get_mdpocket_args(), init_def_mdparams(), update_md_grid(), and write_md_grid().

int s_mdparams::bfact_on_all

flag, if 1, output all snapshots with surface coloured by bfactors

Definition at line 140 of file mdparams.h.

Referenced by get_mdpocket_args(), init_def_mdparams(), and mdpocket_detect().

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

• mdparams.h