67 #include "maloc/maloc.h"
77 #define VMAX_RECLEN 64
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))
VPUBLIC double Vatom_getEpsilon(Vatom *thee)
Get atomic epsilon.
VPUBLIC void Vatom_setEpsilon(Vatom *thee, double epsilon)
Set atomic epsilon.
VPUBLIC void Vatom_setAtomID(Vatom *thee, int atomID)
Set atom ID.
VPUBLIC unsigned long int Vatom_memChk(Vatom *thee)
Return the memory used by this structure (and its contents) in bytes.
VPUBLIC double Vatom_getPartID(Vatom *thee)
Get partition ID.
VPUBLIC void Vatom_setPartID(Vatom *thee, int partID)
Set partition ID.
char resName[VMAX_RECLEN]
VPUBLIC double Vatom_getAtomID(Vatom *thee)
Get atom ID.
VPUBLIC void Vatom_setRadius(Vatom *thee, double radius)
Set atomic radius.
Contains generic macro definitions for APBS.
char atomName[VMAX_RECLEN]
VPUBLIC double * Vatom_getPosition(Vatom *thee)
Get atomic position.
Contains public data members for Vatom class/module.
#define VMAX_RECLEN
Residue name length.
VPUBLIC double Vatom_getRadius(Vatom *thee)
Get atomic position.
VPUBLIC void Vatom_setCharge(Vatom *thee, double charge)
Set atomic charge.
VPUBLIC double Vatom_getCharge(Vatom *thee)
Get atomic charge.