| 16 |
|
|
| 17 |
|
double getMass() {return c_mass;} |
| 18 |
|
void setMass(double mass) {c_mass = mass;} |
| 19 |
+ |
|
| 20 |
+ |
double getRpar() {return r_par;} |
| 21 |
+ |
void setRpar(double rp) {r_par = rp;} |
| 22 |
+ |
|
| 23 |
+ |
double getEps() {return eps;} |
| 24 |
+ |
void setEps(double e) {eps = e;} |
| 25 |
|
|
| 26 |
|
char *getType() {return aType;} |
| 27 |
< |
void setType(char * name) {strncpy(aType, name, 2);} |
| 27 |
> |
void setType(char * name) {strncpy(aType, name, 4);} |
| 28 |
|
|
| 29 |
+ |
char *getBase() {return aBase;} |
| 30 |
+ |
void setBase(char * base) {strncpy(aBase, base, 2);} |
| 31 |
+ |
|
| 32 |
|
char *getResName() {return resName;} |
| 33 |
|
void setResName(char * rn) {strncpy(resName, rn, 10);} |
| 34 |
|
|
| 39 |
|
|
| 40 |
|
double pos[3]; // the position array |
| 41 |
|
double c_mass; /* the mass of the atom in amu */ |
| 42 |
< |
char aType[3]; /* it's name */ |
| 42 |
> |
double r_par; |
| 43 |
> |
double eps; |
| 44 |
> |
char aType[5]; /* it's name */ |
| 45 |
> |
char aBase[2]; /* Base */ |
| 46 |
|
char resName[11]; |
| 47 |
|
int resID; // it's unique numeric identity. |
| 48 |
|
|
