sort.h File Reference

#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include <time.h>
#include "rpdb.h"
#include "voronoi.h"
#include "memhandler.h"

Go to the source code of this file.

Data Structures
struct	s_vect_elem
struct	s_vsort
Defines
#define	M_ATOM_TYPE   0
#define	M_VERTICE_TYPE   1
#define	M_SORT_X   1
#define	M_SORT_Y   2
#define	M_SORT_Z   3
Functions
s_vsort *	get_sorted_list (s_atm **atoms, int natms, s_vvertice **pvert, int nvert)
void	print_sorted_lst (s_vsort *lsort, FILE *buf)
void	free_s_vsort (s_vsort *lsort)

---

Define Documentation

#define M_ATOM_TYPE   0

Definition at line 52 of file sort.h.

Referenced by merge_atom_vert(), partition_x(), and print_sorted_lst().

#define M_SORT_X   1

Definition at line 55 of file sort.h.

#define M_SORT_Y   2

Definition at line 56 of file sort.h.

#define M_SORT_Z   3

Definition at line 57 of file sort.h.

#define M_VERTICE_TYPE   1

Definition at line 53 of file sort.h.

Referenced by count_atm_prop_vert_neigh(), count_pocket_lig_vert_ovlp(), get_mol_ctd_atm_neigh(), get_mol_vert_neigh(), and merge_atom_vert().

---

Function Documentation

void free_s_vsort

(

s_vsort *

lsort

)

## FUNCTION: free_s_vsort

## SPECIFICATION: Free memory for s_vsort structure

## PARAMETRES: @ s_vsort *lsort: Structure to free

## RETURN:

Definition at line 328 of file sort.c.

References my_free(), and s_vsort::xsort.

Referenced by count_atm_prop_vert_neigh(), count_pocket_lig_vert_ovlp(), count_vert_neigh_P(), get_mol_atm_neigh(), get_mol_ctd_atm_neigh(), and get_mol_vert_neigh().

{
        if(lsort) {
                if(lsort->xsort) my_free(lsort->xsort) ;
                
                my_free(lsort) ;
        }
}

s_vsort* get_sorted_list	(	s_atm **	atoms,
		int	natms,
		s_vvertice **	pvert,
		int	nvert
	)

## FUNCTION: get_sorted_list

## SPECIFICATION: This function will return a lists which will contains all atoms and vertices sorted on x axis. First, we merge atom and vertice lists into those a single list. Then they will be sorted using a quickSort algorithm, using the x positions of vertices and atoms as criteria for sorting.

## PARAMETRES: @ s_pdb *pdb : PDB structure, basically containing atoms @ s_vvertice **pvert, int nvert : List of vertices (if NULL, only atoms will be sorted)

## RETURN: s_vsort*: pointer to the structure containing all sorted data (see .h)

Definition at line 86 of file sort.c.

References merge_atom_vert(), my_malloc(), s_vsort::nelem, qsort_dim(), and s_vsort::xsort.

Referenced by count_atm_prop_vert_neigh(), count_pocket_lig_vert_ovlp(), count_vert_neigh_P(), get_mol_atm_neigh(), get_mol_ctd_atm_neigh(), and get_mol_vert_neigh().

{
        s_vsort *lsort = (s_vsort *) my_malloc(sizeof(s_vsort)) ;
        
        lsort->nelem = 0 ;

        if(atoms) lsort->nelem += natms ;
        if(pvert) lsort->nelem += nvert ;

        if(lsort->nelem == 0) return NULL ;

        /* Allocate memory */
        lsort->xsort = (s_vect_elem*) my_malloc((lsort->nelem)*sizeof(s_vect_elem)) ;
        
        merge_atom_vert(lsort, atoms, natms, pvert, nvert) ;
        qsort_dim(lsort->xsort, lsort->nelem) ;
        
        return lsort ;

}

void print_sorted_lst	(	s_vsort *	lsort,
		FILE *	buf
	)

## FUNCTION: print_sorted_lst

## SPECIFICATION: Print one of the sorted tab of a s_vsort structure

## PARAMETRES: @ s_vsort *lsort : Structure containing tab @ FILE *buf : Buffer to print in.

## RETURN:

Definition at line 286 of file sort.c.

References M_ATOM_TYPE, s_vsort::nelem, s_vvertice::sort_x, s_atm::sort_x, s_vvertice::x, s_atm::x, and s_vsort::xsort.

{
        s_vect_elem *lst = NULL ;
        lst = lsort->xsort ; fprintf(buf, "\n========== Printing list of vertices and atoms sorted on X axe:\n") ;
        
        float cval, prev = -1.0 ;
        int i ;
        
        for(i = 0 ; i < lsort->nelem ; i++) {
                fprintf(buf, "> Element at %d: ", i);
                if(lst[i].type == M_ATOM_TYPE) {
                        s_atm *a = (s_atm*) lst[i].data ;
                        cval = a->x ;
                        fprintf(buf, " ATOM coord = %f, index stored: %d", cval, a->sort_x) ;
                }
                else {
                        s_vvertice *v = (s_vvertice*) lst[i].data ;
                        cval = v->x ;
                        
                        fprintf(buf, " VERTICE coord = %f, index stored: %d", cval, v->sort_x) ;
                }
                
                if(prev > cval) fprintf(buf, " !!!!!!! ") ;
                fprintf(buf, "\n") ;
                
                prev = cval ;   
        }
}