vatom.h

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#ifndef _VATOM_H_
#define _VATOM_H_

#include "maloc/maloc.h"
#include "apbs/vhal.h"

#define VMAX_RECLEN                64

struct sVatom {

    double position[3];  
    double radius;  
    double charge;  
    double partID;  
    double epsilon; 
        int id;  
        char resName[VMAX_RECLEN]; 
    char atomName[VMAX_RECLEN]; 
#if defined(WITH_TINKER)

    double dipole[3];          
    double quadrupole[9];      
    double inducedDipole[3];   
    double nlInducedDipole[3];  
#endif /* if defined(WITH_TINKER) */
};

typedef struct sVatom Vatom;

#if !defined(VINLINE_VATOM)

    double* Vatom_getPosition(Vatom *thee);

    void    Vatom_setRadius(Vatom *thee, double radius);

    double  Vatom_getRadius(Vatom *thee);

    void    Vatom_setPartID(Vatom *thee, int partID);

    double     Vatom_getPartID(Vatom *thee);

    void Vatom_setAtomID(Vatom *thee, int id);

    double Vatom_getAtomID(Vatom *thee);

    void    Vatom_setCharge(Vatom *thee, double charge);

    double  Vatom_getCharge(Vatom *thee);
        
        void    Vatom_setEpsilon(Vatom *thee, double epsilon);

        double  Vatom_getEpsilon(Vatom *thee);

    unsigned long int Vatom_memChk(Vatom *thee);

#else /* if defined(VINLINE_VATOM) */
#   define Vatom_getPosition(thee) ((thee)->position)
#   define Vatom_setRadius(thee, tRadius) ((thee)->radius = (tRadius))
#   define Vatom_getRadius(thee) ((thee)->radius)
#   define Vatom_setPartID(thee, tpartID) ((thee)->partID = (double)(tpartID))
#   define Vatom_getPartID(thee) ((thee)->partID)
#   define Vatom_setAtomID(thee, tatomID) ((thee)->id = (tatomID))
#   define Vatom_getAtomID(thee) ((thee)->id)
#   define Vatom_setCharge(thee, tCharge) ((thee)->charge = (tCharge))
#   define Vatom_getCharge(thee) ((thee)->charge)
#   define Vatom_setEpsilon(thee, tEpsilon) ((thee)->epsilon = (tEpsilon))
#   define Vatom_getEpsilon(thee) ((thee)->epsilon)
#   define Vatom_memChk(thee) (sizeof(Vatom))
#endif /* if !defined(VINLINE_VATOM) */

/* ///////////////////////////////////////////////////////////////////////////
// Class Vatom: Non-Inlineable methods (vatom.c)

void    Vatom_setResName(Vatom *thee, char resName[VMAX_RECLEN]);

void    Vatom_setAtomName(
                Vatom *thee,  
                char atomName[VMAX_RECLEN]  
                );

void    Vatom_getResName(Vatom *thee, char resName[VMAX_RECLEN]);

void   Vatom_getAtomName(
                Vatom *thee, 
                char atomName[VMAX_RECLEN] 
                );

Vatom* Vatom_ctor();

int     Vatom_ctor2(Vatom *thee);

void    Vatom_dtor(Vatom **thee);

void    Vatom_dtor2(Vatom *thee);

void   Vatom_setPosition(Vatom *thee, double position[3]);

void Vatom_copyTo(Vatom *thee, Vatom *dest);

void Vatom_copyFrom(Vatom *thee, Vatom *src);

#if defined(WITH_TINKER)

void   Vatom_setInducedDipole(Vatom *thee, 
                                       double inducedDipole[3]);

void   Vatom_setNLInducedDipole(Vatom *thee, 
                                       double nlInducedDipole[3]);

void   Vatom_setDipole(Vatom *thee, double dipole[3]);

void   Vatom_setQuadrupole(Vatom *thee, double quadrupole[9]);

double*  Vatom_getDipole(Vatom *thee);

double*  Vatom_getQuadrupole(Vatom *thee);

double*  Vatom_getInducedDipole(Vatom *thee);

double*  Vatom_getNLInducedDipole(Vatom *thee);
#endif /* if defined(WITH_TINKER) */

#endif /* ifndef _VATOM_H_ */

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