valist.h

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#ifndef _VALIST_H_
#define _VALIST_H_

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

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

struct sValist { 

  int number;         
  double center[3];   
  double mincrd[3];   
  double maxcrd[3];   
  double maxrad;      
  double charge;      
  Vatom *atoms;       
  Vmem *vmem;         
};

typedef struct sValist Valist;

#if !defined(VINLINE_VATOM)

Vatom* Valist_getAtomList(
        Valist *thee 
        );

double Valist_getCenterX(
        Valist *thee 
        );

double Valist_getCenterY(
        Valist *thee 
        );

double Valist_getCenterZ(
        Valist *thee 
        );

int Valist_getNumberAtoms(
        Valist *thee 
        );

Vatom* Valist_getAtom(
        Valist *thee, 
        int i 
        );

unsigned long int Valist_memChk(
        Valist *thee 
        );

#else /* if defined(VINLINE_VATOM) */
#   define Valist_getAtomList(thee) ((thee)->atoms)
#   define Valist_getNumberAtoms(thee) ((thee)->number)
#   define Valist_getAtom(thee, i) (&((thee)->atoms[i]))
#   define Valist_memChk(thee) (Vmem_bytes((thee)->vmem))
#   define Valist_getCenterX(thee) ((thee)->center[0])
#   define Valist_getCenterY(thee) ((thee)->center[1])
#   define Valist_getCenterZ(thee) ((thee)->center[2])
#endif /* if !defined(VINLINE_VATOM) */

Valist* Valist_ctor();

Vrc_Codes Valist_ctor2(
        Valist *thee 
        );

void Valist_dtor(
        Valist **thee 
        );

void Valist_dtor2(
        Valist *thee 
        );

Vrc_Codes Valist_readPQR(
        Valist *thee, 
                Vparam *param, 
        Vio *sock 
        );

Vrc_Codes Valist_readPDB(
        Valist *thee, 
        Vparam *param, 
        Vio *sock 
        );

Vrc_Codes Valist_readXML(
        Valist *thee, 
                Vparam *param, 
        Vio *sock 
        );

Vrc_Codes Valist_getStatistics(Valist *thee);


#endif /* ifndef _VALIST_H_ */

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