psorting.h File Reference

#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include "pocket.h"

Go to the source code of this file.

Defines
#define	M_VOLUME_SORT_FUNCT   &compare_pockets_volume
#define	M_SCORE_SORT_FUNCT   &compare_pockets_score
#define	M_NASPH_SORT_FUNCT   &compare_pockets_nasph
Functions
void	sort_pockets (c_lst_pockets *pockets, int(*fcmp)(const node_pocket *, const node_pocket *))
int	compare_pockets_nasph (const node_pocket *p1, const node_pocket *p2)
int	compare_pockets_volume (const node_pocket *p1, const node_pocket *p2)
int	compare_pockets_score (const node_pocket *p1, const node_pocket *p2)
int	compare_pockets_corresp (const node_pocket *p1, const node_pocket *p2)
int	compare_pockets_vol_corresp (const node_pocket *p1, const node_pocket *p2)

---

Define Documentation

#define M_NASPH_SORT_FUNCT   &compare_pockets_nasph

Definition at line 60 of file psorting.h.

#define M_SCORE_SORT_FUNCT   &compare_pockets_score

Definition at line 59 of file psorting.h.

Referenced by search_pocket().

#define M_VOLUME_SORT_FUNCT   &compare_pockets_volume

Definition at line 58 of file psorting.h.

---

Function Documentation

int compare_pockets_corresp	(	const node_pocket *	p1,
		const node_pocket *	p2
	)

## FUNCTION: compare_pockets_corresp

## SPECIFICATION: Function comparing two pocket on there correspondance with the ligan (for the test programm). Uses this for quicksort, orwhatever you want...

## PARAMETRES: @ const node_pocket *p1: Pocket 1 @ const node_pocket *p2: Pocket 2

## RETURN: 1 if the correspondance of p2 is greater than the correspondance of p1, -1 else.

Definition at line 273 of file psorting.c.

References s_pocket::ovlp, and node_pocket::pocket.

{
        if(p1->pocket->ovlp < p2->pocket->ovlp) return 1 ;
        else return -1 ;
}

int compare_pockets_nasph	(	const node_pocket *	p1,
		const node_pocket *	p2
	)

## FUNCTION: compare_pockets_nasph

## SPECIFICATION: Function comparing two pocket on there number of alpha spheres. Uses this for quicksort, or whatever you want...

## PARAMETRES: @ const node_pocket *p1: Pocket 1 @ const node_pocket *p2: Pocket 2

## RETURN:.

Definition at line 206 of file psorting.c.

References s_desc::nb_asph, s_pocket::pdesc, and node_pocket::pocket.

{
        if(p1->pocket->pdesc->nb_asph < p2->pocket->pdesc->nb_asph) return 1 ;
        else return -1 ;
}

int compare_pockets_score	(	const node_pocket *	p1,
		const node_pocket *	p2
	)

## FUNCTION: compare_pockets_score

## SPECIFICATION: Function comparing two pocket on there score. Uses this for quicksort, or whatever you want...

## PARAMETRES: @ const node_pocket *p1: Pocket 1 @ const node_pocket *p2: Pocket 2

## RETURN: 1 if the score of p2 is greater than the score of p1, -1 else.

Definition at line 251 of file psorting.c.

References node_pocket::pocket, and s_pocket::score.

{
        if(p1->pocket->score < p2->pocket->score) return 1 ;
        else return -1 ;
}

int compare_pockets_vol_corresp	(	const node_pocket *	p1,
		const node_pocket *	p2
	)

## FUNCTION: compare_pockets_vol_corresp

## SPECIFICATION: Function comparing two pocket on there volume correspondance with the ligan (for the test programm). Uses this for quicksort, orwhatever you want...

## PARAMETRES: @ const node_pocket *p1: Pocket 1 @ const node_pocket *p2: Pocket 2

## RETURN: 1 if the volume correspondance of p2 is greater than the volume correspondance of p1, -1 else.

Definition at line 296 of file psorting.c.

References node_pocket::pocket, and s_pocket::vol_corresp.

{
        if(p1->pocket->vol_corresp < p2->pocket->vol_corresp) return 1 ;
        else return -1 ;
}

int compare_pockets_volume	(	const node_pocket *	p1,
		const node_pocket *	p2
	)

## FUNCTION: compare_pockets_volume

## SPECIFICATION: Function comparing two pocket on there volume. Uses this for quicksort, or whatever you want...

## PARAMETRES: @ const node_pocket *p1: Pocket 1 @ const node_pocket *p2: Pocket 2

## RETURN: 1 if the volume of p2 is greater than the volume of p1, -1 else.

Definition at line 229 of file psorting.c.

References s_pocket::pdesc, node_pocket::pocket, and s_desc::volume.

{
        if(p1->pocket->pdesc->volume < p2->pocket->pdesc->volume) return 1 ;
        else return -1 ;
}

void sort_pockets	(	c_lst_pockets *	pockets,
		int(*)(const node_pocket *, const node_pocket *)	fcmp
	)

## FUNCTION: sort_pockets

## SPECIFICATION: Top function used to sort pockets. First we copy the chained list of pockets in a tab to make use of indices (for the quick sort algorithm), and then we will sort this tab, and update in the same time the chained list.

Finally, the given chained list will be modified and sorted using the function given in argument.

## PARAMETRES: @ c_lst_pockets *pockets: The list of pockets that will be updated @ int (*fcmp)(const node_pocket*, const node_pocket*): Comparison function

## RETURN:

Definition at line 87 of file psorting.c.

References c_lst_pockets::first, my_calloc(), my_free(), c_lst_pockets::n_pockets, node_pocket::next, and pock_qsort_rec().

Referenced by search_pocket().

{
        size_t npock = 0 ;
        node_pocket **pocks = (node_pocket **)my_calloc(pockets->n_pockets, sizeof(node_pocket*)) ;
        node_pocket *cur = pockets->first ;

        while(cur && npock < pockets->n_pockets) {
                pocks[npock] = cur ;
                cur = cur->next ;
                npock++ ;
        }
        pock_qsort_rec(pockets, pocks, 0,  npock-1, fcmp) ;

        my_free(pocks) ;
}