vacc.h

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#ifndef _VACC_H_
#define _VACC_H_

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

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

struct sVaccSurf {
    Vmem *mem;  
    double *xpts;  
    double *ypts;  
    double *zpts;  
    int *bpts;  
    double area;  
    int npts;  
    double probe_radius;  
};

typedef struct sVaccSurf VaccSurf;

struct sVacc {

  Vmem *mem;  
  Valist *alist;  
  Vclist *clist;  
  int *atomFlags;  
  VaccSurf *refSphere;  
  VaccSurf **surf;  
  Vset acc;  
  double surf_density;  
};

typedef struct sVacc Vacc;

#if !defined(VINLINE_VACC)

    unsigned long int Vacc_memChk(
            Vacc *thee 
            );

#else /* if defined(VINLINE_VACC) */

#   define Vacc_memChk(thee) (Vmem_bytes((thee)->mem))

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

VaccSurf* VaccSurf_ctor(
        Vmem *mem,  
        double probe_radius,  
        int nsphere  
        );

int VaccSurf_ctor2(
        VaccSurf *thee,  
        Vmem *mem,  
        double probe_radius,  
        int nsphere  
        );

void VaccSurf_dtor(
        VaccSurf **thee  
        );

void VaccSurf_dtor2(
        VaccSurf *thee  
        );

VaccSurf* VaccSurf_refSphere(
        Vmem *mem,  
        int npts 
        );

VaccSurf* Vacc_atomSurf(
        Vacc *thee,  
        Vatom *atom,  
        VaccSurf *ref,  
        double probe_radius  
        );


Vacc* Vacc_ctor(
        Valist *alist,  
        Vclist *clist,  
        double surf_density  
        );

int Vacc_ctor2(
        Vacc *thee, 
        Valist *alist, 
        Vclist *clist, 
        double surf_density  
        );

void Vacc_dtor(
        Vacc **thee 
        );

void Vacc_dtor2(
        Vacc *thee 
        );

double Vacc_vdwAcc(
        Vacc *thee,  
        double center[VAPBS_DIM] 
        );

double Vacc_ivdwAcc(
        Vacc *thee, 
        double center[VAPBS_DIM], 
        double radius 
        );

double Vacc_molAcc(
        Vacc *thee, 
        double center[VAPBS_DIM], 
        double radius 
        );

double Vacc_fastMolAcc(
        Vacc *thee,  
        double center[VAPBS_DIM],  
        double radius 
        );

double Vacc_splineAcc(
        Vacc *thee, 
        double center[VAPBS_DIM], 
        double win, 
        double infrad  
        );

void Vacc_splineAccGrad(
        Vacc *thee, 
        double center[VAPBS_DIM], 
        double win, 
        double infrad,  
        double *grad 
        );

double Vacc_splineAccAtom(
        Vacc *thee, 
        double center[VAPBS_DIM], 
        double win, 
        double infrad, 
        Vatom *atom 
        );

void Vacc_splineAccGradAtomUnnorm(
        Vacc *thee, 
        double center[VAPBS_DIM], 
        double win, 
        double infrad, 
        Vatom *atom, 
        double *force 
        );

void Vacc_splineAccGradAtomNorm(
        Vacc *thee, 
        double center[VAPBS_DIM], 
        double win, 
        double infrad, 
        Vatom *atom, 
        double *force 
        );

double Vacc_SASA(
        Vacc *thee,  
        double radius  
        );

double Vacc_totalSASA(
        Vacc *thee,  
        double radius  
        );

double Vacc_atomSASA(
        Vacc *thee,  
        double radius,  
        Vatom *atom  
        );

VaccSurf* Vacc_atomSASPoints(
        Vacc *thee,  
        double radius,  
        Vatom *atom  
        );

#endif    /* ifndef _VACC_H_ */

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