vclist.h

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#ifndef _VCLIST_H_
#define _VCLIST_H_

/* Generic headers */
#include "maloc/maloc.h"
#include "apbs/vhal.h"

/* Headers specific to this file */
#include "apbs/valist.h"
#include "apbs/vatom.h"
#include "apbs/vunit.h"

enum eVclist_DomainMode {
    CLIST_AUTO_DOMAIN,  
    CLIST_MANUAL_DOMAIN   
};

typedef enum eVclist_DomainMode Vclist_DomainMode;

struct sVclistCell {
    Vatom **atoms;  
    int natoms;  
};

typedef struct sVclistCell VclistCell;

struct sVclist {

  Vmem *vmem;  
  Valist *alist;  
  Vclist_DomainMode mode;  
  int npts[VAPBS_DIM];  
  int n;  
  double max_radius;  
  VclistCell *cells;  
  double lower_corner[VAPBS_DIM]; 
  double upper_corner[VAPBS_DIM]; 
  double spacs[VAPBS_DIM];  
};

typedef struct sVclist Vclist;

#if !defined(VINLINE_VCLIST)

    unsigned long int Vclist_memChk(
            Vclist *thee 
            );

    double Vclist_maxRadius(
            Vclist *thee 
            );

#else /* if defined(VINLINE_VCLIST) */

#   define Vclist_memChk(thee) (Vmem_bytes((thee)->vmem))
#   define Vclist_maxRadius(thee) ((thee)->max_radius)

#endif /* if !defined(VINLINE_VCLIST) */

/* ///////////////////////////////////////////////////////////////////////////
// Class Vclist: Non-Inlineable methods (vclist.c)

Vclist* Vclist_ctor(
        Valist *alist, 
        double max_radius, 
        int npts[VAPBS_DIM], 
        Vclist_DomainMode mode, 
        double lower_corner[VAPBS_DIM],  
        double upper_corner[VAPBS_DIM]   
        );

Vrc_Codes Vclist_ctor2(
        Vclist *thee, 
        Valist *alist, 
        double max_radius, 
        int npts[VAPBS_DIM], 
        Vclist_DomainMode mode, 
        double lower_corner[VAPBS_DIM],  
        double upper_corner[VAPBS_DIM]   
        );

void Vclist_dtor(
        Vclist **thee 
        );

void Vclist_dtor2(
        Vclist *thee 
        );

VclistCell* Vclist_getCell(
        Vclist *thee, 
        double position[VAPBS_DIM] 
        );

VclistCell* VclistCell_ctor(
        int natoms  
        );

Vrc_Codes VclistCell_ctor2(
        VclistCell *thee,  
        int natoms  
        );

void VclistCell_dtor(
        VclistCell **thee 
        );

void VclistCell_dtor2(
        VclistCell *thee 
        );

#endif    /* ifndef _VCLIST_H_ */

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