67#include "maloc/maloc.h"
100#if defined(WITH_TINKER)
103 double quadrupole[9];
104 double inducedDipole[3];
105 double nlInducedDipole[3];
116#if !defined(VINLINE_VATOM)
218# define Vatom_getPosition(thee) ((thee)->position)
219# define Vatom_setRadius(thee, tRadius) ((thee)->radius = (tRadius))
220# define Vatom_getRadius(thee) ((thee)->radius)
221# define Vatom_setPartID(thee, tpartID) ((thee)->partID = (double)(tpartID))
222# define Vatom_getPartID(thee) ((thee)->partID)
223# define Vatom_setAtomID(thee, tatomID) ((thee)->id = (tatomID))
224# define Vatom_getAtomID(thee) ((thee)->id)
225# define Vatom_setCharge(thee, tCharge) ((thee)->charge = (tCharge))
226# define Vatom_getCharge(thee) ((thee)->charge)
227# define Vatom_setEpsilon(thee, tEpsilon) ((thee)->epsilon = (tEpsilon))
228# define Vatom_getEpsilon(thee) ((thee)->epsilon)
229# define Vatom_memChk(thee) (sizeof(Vatom))
242VEXTERNC void Vatom_setResName(Vatom *thee, char resName[VMAX_RECLEN]);
248VEXTERNC void Vatom_setAtomName(
249 Vatom *thee, /**< Vatom object */
325#if defined(WITH_TINKER)
333VEXTERNC
void Vatom_setInducedDipole(
Vatom *thee,
334 double inducedDipole[3]);
342VEXTERNC
void Vatom_setNLInducedDipole(
Vatom *thee,
343 double nlInducedDipole[3]);
351VEXTERNC
void Vatom_setDipole(
Vatom *thee,
double dipole[3]);
359VEXTERNC
void Vatom_setQuadrupole(
Vatom *thee,
double quadrupole[9]);
366VEXTERNC
double* Vatom_getDipole(
Vatom *thee);
373VEXTERNC
double* Vatom_getQuadrupole(
Vatom *thee);
380VEXTERNC
double* Vatom_getInducedDipole(
Vatom *thee);
387VEXTERNC
double* Vatom_getNLInducedDipole(
Vatom *thee);
VEXTERNC double Vatom_getAtomID(Vatom *thee)
Get atom ID.
VEXTERNC void Vatom_setRadius(Vatom *thee, double radius)
Set atomic radius.
VEXTERNC double Vatom_getPartID(Vatom *thee)
Get partition ID.
VEXTERNC void Vatom_setPosition(Vatom *thee, double position[3])
Set the atomic position.
VEXTERNC void Vatom_setEpsilon(Vatom *thee, double epsilon)
Set atomic epsilon.
VEXTERNC void Vatom_getResName(Vatom *thee, char resName[VMAX_RECLEN])
Retrieve residue name.
VEXTERNC void Vatom_setCharge(Vatom *thee, double charge)
Set atomic charge.
VEXTERNC unsigned long int Vatom_memChk(Vatom *thee)
Return the memory used by this structure (and its contents) in bytes.
VEXTERNC int Vatom_ctor2(Vatom *thee)
FORTRAN stub constructor for the Vatom class.
VEXTERNC void Vatom_dtor(Vatom **thee)
Object destructor.
VEXTERNC double Vatom_getEpsilon(Vatom *thee)
Get atomic epsilon.
VEXTERNC double Vatom_getRadius(Vatom *thee)
Get atomic position.
VEXTERNC void Vatom_copyTo(Vatom *thee, Vatom *dest)
Copy information to another atom.
VEXTERNC Vatom * Vatom_ctor()
Constructor for the Vatom class.
VEXTERNC double * Vatom_getPosition(Vatom *thee)
Get atomic position.
VEXTERNC void Vatom_getAtomName(Vatom *thee, char atomName[VMAX_RECLEN])
Retrieve atom name.
#define VMAX_RECLEN
Residue name length.
VEXTERNC double Vatom_getCharge(Vatom *thee)
Get atomic charge.
VEXTERNC void Vatom_setPartID(Vatom *thee, int partID)
Set partition ID.
VEXTERNC void Vatom_dtor2(Vatom *thee)
FORTRAN stub object destructor.
VEXTERNC void Vatom_setAtomID(Vatom *thee, int id)
Set atom ID.
VEXTERNC void Vatom_copyFrom(Vatom *thee, Vatom *src)
Copy information to another atom.
Contains public data members for Vatom class/module.
char resName[VMAX_RECLEN]
char atomName[VMAX_RECLEN]
Contains generic macro definitions for APBS.