fpmain.h File Reference

#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include <time.h>
#include "fpocket.h"
#include "rpdb.h"
#include "fparams.h"
#include "fpout.h"
#include "memhandler.h"

Go to the source code of this file.

Functions
void	process_pdb (char *pdbname, s_fparams *params)

---

Function Documentation

void process_pdb	(	char *	pdbname,
		s_fparams *	params
	)

## FUNCTION: process_pdb

## SPECIFICATION: Handle a single pdb: check the pdb name, load data, and launch fpocket if the pdb file have been successfully read.

## PARAMETRES: @ char *pdbname : Name of the pdb @ s_fparams *params : Parameters of the algorithm. See fparams.c/.h

## RETURN: void

Definition at line 130 of file fpmain.c.

References c_lst_pocket_free(), s_fparams::db_run, s_pdb::fpdb, M_DONT_KEEP_LIG, M_KEEP_LIG, M_MAX_PDB_NAME_LEN, rpdb_open(), rpdb_read(), search_pocket(), write_descriptors_DB(), write_out_fpocket(), and write_out_fpocket_DB().

Referenced by main().

{
        /* Check the PDB file */
        if(pdbname == NULL) return ;
        
        int len = strlen(pdbname) ;
        if(len >= M_MAX_PDB_NAME_LEN || len <= 0) {
                fprintf(stderr, "! Invalid length for the pdb file name. (Max: %d, Min 1)\n",
                                M_MAX_PDB_NAME_LEN) ;
                return ;
        }
        
        /* Try to open it */
        s_pdb *pdb =  rpdb_open(pdbname, NULL, M_DONT_KEEP_LIG) ;
        s_pdb *pdb_w_lig =  rpdb_open(pdbname, NULL, M_KEEP_LIG) ;
        
        if(pdb) {
                /* Actual reading of pdb data and then calculation */
                        rpdb_read(pdb, NULL, M_DONT_KEEP_LIG) ;
                        rpdb_read(pdb_w_lig, NULL, M_KEEP_LIG) ;
                        c_lst_pockets *pockets = search_pocket(pdb, params,pdb_w_lig);
                        if(pockets) {
                                
                                if(params->db_run) {
                                    write_descriptors_DB(pockets,stdout);
                                    write_out_fpocket_DB(pockets, pdb, pdbname);
                                }
                                else write_out_fpocket(pockets, pdb, pdbname);
                                c_lst_pocket_free(pockets) ;
                        }
                        fclose(pdb->fpdb);
        }
        else fprintf(stderr, "! PDB reading failed!\n");
}