| 77 |
|
|
| 78 |
|
char *getType() {return c_name;} |
| 79 |
|
void setType(char * name) {strcpy(c_name,name);} |
| 80 |
+ |
|
| 81 |
+ |
int getIdent( void ) { return ident; } |
| 82 |
+ |
void setIdent( int info ) { ident = info; } |
| 83 |
|
|
| 84 |
|
void set_n_hydrogens( int n_h ) {c_n_hyd = n_h;} |
| 85 |
|
int get_n_hydrogens() const {return c_n_hyd;} |
| 109 |
|
|
| 110 |
|
int index; /* set the atom's index */ |
| 111 |
|
int offset; // the atom's offset in the storage array |
| 112 |
+ |
int offsetX, offsetY, offsetZ; |
| 113 |
|
|
| 114 |
|
char c_name[100]; /* it's name */ |
| 115 |
+ |
int ident; // it's unique numeric identity. |
| 116 |
|
|
| 117 |
|
int c_n_hyd; // the number of hydrogens bonded to the atom |
| 118 |
|
|
