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_fparamsfpar
int flag_scoring
int bfact_on_all


Detailed Description

Structure containing input and output params for mdpocket

Definition at line 123 of file mdparams.h.


Field Documentation

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().

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().

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().

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().

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().

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().

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().

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().

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().

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().

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().

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().

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().

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().


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

Generated on Mon Jun 7 16:44:23 2010 for fpocket by  doxygen 1.5.6