vopot.h

Go to the documentation of this file.

#ifndef _VOPOT_H_
#define _VOPOT_H_

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

/* Specific headers */
#include "apbs/vatom.h"
#include "apbs/valist.h"
#include "apbs/vmgrid.h"
#include "apbs/vunit.h"
#include "apbs/vpbe.h"
#include "apbs/pbeparm.h"

struct sVopot {

    Vmgrid *mgrid;  
    Vpbe   *pbe;  
    Vbcfl bcfl;  
};

typedef struct sVopot Vopot;

Vopot*  Vopot_ctor(Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl);

int Vopot_ctor2(Vopot *thee, Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl);

int Vopot_pot(Vopot *thee, double x[3], double *pot);

void Vopot_dtor(Vopot **thee);

void Vopot_dtor2(Vopot *thee);

int Vopot_curvature(Vopot *thee, double pt[3], int cflag, double
  *curv);

int Vopot_gradient(Vopot *thee, double pt[3], double grad[3] );


#endif

---