61#if !defined(VINLINE_VATOM)
65 VASSERT(thee != VNULL);
72 VASSERT(thee != VNULL);
79 VASSERT(thee != VNULL);
80 thee->
partID = (double)partID;
86 VASSERT(thee != VNULL);
93 VASSERT(thee != VNULL);
100 VASSERT(thee != VNULL);
107 VASSERT(thee != VNULL);
114 VASSERT(thee != VNULL);
121 VASSERT(thee != VNULL);
128 VASSERT(thee != VNULL);
134 VASSERT(thee != VNULL);
146 thee = (
Vatom *)Vmem_malloc( VNULL, 1,
sizeof(
Vatom) );
147 VASSERT( thee != VNULL);
159 if ((*thee) != VNULL) {
161 Vmem_free(VNULL, 1,
sizeof(
Vatom), (
void **)thee);
170 VASSERT(thee != VNULL);
179 VASSERT(thee != VNULL);
180 VASSERT(dest != VNULL);
182 memcpy(dest, thee,
sizeof(
Vatom));
194 VASSERT(thee != VNULL);
195 strcpy(thee->
resName, resName);
202 VASSERT(thee != VNULL);
209 VASSERT(thee != VNULL);
216 VASSERT(thee != VNULL);
221#if defined(WITH_TINKER)
223VPUBLIC
void Vatom_setDipole(
Vatom *thee,
double dipole[3]) {
225 VASSERT(thee != VNULL);
226 (thee->dipole)[0] = dipole[0];
227 (thee->dipole)[1] = dipole[1];
228 (thee->dipole)[2] = dipole[2];
232VPUBLIC
void Vatom_setQuadrupole(
Vatom *thee,
double quadrupole[9]) {
235 VASSERT(thee != VNULL);
236 for (i=0; i<9; i++) (thee->quadrupole)[i] = quadrupole[i];
239VPUBLIC
void Vatom_setInducedDipole(
Vatom *thee,
double dipole[3]) {
241 VASSERT(thee != VNULL);
242 (thee->inducedDipole)[0] = dipole[0];
243 (thee->inducedDipole)[1] = dipole[1];
244 (thee->inducedDipole)[2] = dipole[2];
247VPUBLIC
void Vatom_setNLInducedDipole(
Vatom *thee,
double dipole[3]) {
249 VASSERT(thee != VNULL);
250 (thee->nlInducedDipole)[0] = dipole[0];
251 (thee->nlInducedDipole)[1] = dipole[1];
252 (thee->nlInducedDipole)[2] = dipole[2];
256VPUBLIC
double *Vatom_getDipole(
Vatom *thee) {
258 VASSERT(thee != VNULL);
263VPUBLIC
double *Vatom_getQuadrupole(
Vatom *thee) {
265 VASSERT(thee != VNULL);
266 return thee->quadrupole;
270VPUBLIC
double *Vatom_getInducedDipole(
Vatom *thee) {
272 VASSERT(thee != VNULL);
273 return thee->inducedDipole;
277VPUBLIC
double *Vatom_getNLInducedDipole(
Vatom *thee) {
279 VASSERT(thee != VNULL);
280 return thee->nlInducedDipole;
VPUBLIC double Vatom_getAtomID(Vatom *thee)
Get atom ID.
VPUBLIC void Vatom_setRadius(Vatom *thee, double radius)
Set atomic radius.
VPUBLIC double Vatom_getPartID(Vatom *thee)
Get partition ID.
VPUBLIC void Vatom_setPosition(Vatom *thee, double position[3])
Set the atomic position.
VPUBLIC void Vatom_setEpsilon(Vatom *thee, double epsilon)
Set atomic epsilon.
VPUBLIC void Vatom_setAtomName(Vatom *thee, char atomName[VMAX_RECLEN])
Set atom name.
VPUBLIC void Vatom_getResName(Vatom *thee, char resName[VMAX_RECLEN])
Retrieve residue name.
VPUBLIC void Vatom_setCharge(Vatom *thee, double charge)
Set atomic charge.
VPUBLIC unsigned long int Vatom_memChk(Vatom *thee)
Return the memory used by this structure (and its contents) in bytes.
VPUBLIC int Vatom_ctor2(Vatom *thee)
FORTRAN stub constructor for the Vatom class.
VPUBLIC void Vatom_dtor(Vatom **thee)
Object destructor.
VPUBLIC double Vatom_getEpsilon(Vatom *thee)
Get atomic epsilon.
VPUBLIC double Vatom_getRadius(Vatom *thee)
Get atomic position.
VPUBLIC void Vatom_copyTo(Vatom *thee, Vatom *dest)
Copy information to another atom.
VPUBLIC void Vatom_setResName(Vatom *thee, char resName[VMAX_RECLEN])
Set residue name.
VPUBLIC Vatom * Vatom_ctor()
Constructor for the Vatom class.
VPUBLIC double * Vatom_getPosition(Vatom *thee)
Get atomic position.
struct sVatom Vatom
Declaration of the Vatom class as the Vatom structure.
VPUBLIC void Vatom_getAtomName(Vatom *thee, char atomName[VMAX_RECLEN])
Retrieve atom name.
#define VMAX_RECLEN
Residue name length.
VPUBLIC double Vatom_getCharge(Vatom *thee)
Get atomic charge.
VPUBLIC void Vatom_setPartID(Vatom *thee, int partID)
Set partition ID.
VPUBLIC void Vatom_dtor2(Vatom *thee)
FORTRAN stub object destructor.
VPUBLIC void Vatom_setAtomID(Vatom *thee, int atomID)
Set atom ID.
VPUBLIC void Vatom_copyFrom(Vatom *thee, Vatom *src)
Copy information to another atom.
#define VEMBED(rctag)
Allows embedding of RCS ID tags in object files.
Contains public data members for Vatom class/module.
char resName[VMAX_RECLEN]
char atomName[VMAX_RECLEN]
Contains declarations for class Vatom.