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)) 325 #if defined(WITH_TINKER) 333 VEXTERNC
void Vatom_setInducedDipole(
Vatom *thee,
334 double inducedDipole[3]);
342 VEXTERNC
void Vatom_setNLInducedDipole(
Vatom *thee,
343 double nlInducedDipole[3]);
351 VEXTERNC
void Vatom_setDipole(
Vatom *thee,
double dipole[3]);
359 VEXTERNC
void Vatom_setQuadrupole(
Vatom *thee,
double quadrupole[9]);
366 VEXTERNC
double* Vatom_getDipole(
Vatom *thee);
373 VEXTERNC
double* Vatom_getQuadrupole(
Vatom *thee);
380 VEXTERNC
double* Vatom_getInducedDipole(
Vatom *thee);
387 VEXTERNC
double* Vatom_getNLInducedDipole(
Vatom *thee);
VEXTERNC double Vatom_getEpsilon(Vatom *thee)
Get atomic epsilon.
VEXTERNC void Vatom_setEpsilon(Vatom *thee, double epsilon)
Set atomic epsilon.
VEXTERNC void Vatom_setAtomID(Vatom *thee, int id)
Set atom ID.
VEXTERNC void Vatom_getAtomName(Vatom *thee, char atomName[VMAX_RECLEN])
Retrieve atom name.
VEXTERNC unsigned long int Vatom_memChk(Vatom *thee)
Return the memory used by this structure (and its contents) in bytes.
VEXTERNC void Vatom_getResName(Vatom *thee, char resName[VMAX_RECLEN])
Retrieve residue name.
VEXTERNC double Vatom_getPartID(Vatom *thee)
Get partition ID.
VEXTERNC void Vatom_setPartID(Vatom *thee, int partID)
Set partition ID.
VEXTERNC void Vatom_setPosition(Vatom *thee, double position[3])
Set the atomic position.
VEXTERNC void Vatom_copyFrom(Vatom *thee, Vatom *src)
Copy information to another atom.
VEXTERNC void Vatom_copyTo(Vatom *thee, Vatom *dest)
Copy information to another atom.
char resName[VMAX_RECLEN]
VEXTERNC double Vatom_getAtomID(Vatom *thee)
Get atom ID.
VEXTERNC int Vatom_ctor2(Vatom *thee)
FORTRAN stub constructor for the Vatom class.
VEXTERNC void Vatom_setRadius(Vatom *thee, double radius)
Set atomic radius.
VEXTERNC void Vatom_dtor(Vatom **thee)
Object destructor.
Contains generic macro definitions for APBS.
char atomName[VMAX_RECLEN]
VEXTERNC double * Vatom_getPosition(Vatom *thee)
Get atomic position.
Contains public data members for Vatom class/module.
VEXTERNC Vatom * Vatom_ctor()
Constructor for the Vatom class.
#define VMAX_RECLEN
Residue name length.
VEXTERNC void Vatom_dtor2(Vatom *thee)
FORTRAN stub object destructor.
VEXTERNC double Vatom_getRadius(Vatom *thee)
Get atomic position.
VEXTERNC void Vatom_setCharge(Vatom *thee, double charge)
Set atomic charge.
VEXTERNC double Vatom_getCharge(Vatom *thee)
Get atomic charge.