| 14 |
|
int nBends; // . . . . .. . .bends . . . . .. . |
| 15 |
|
int nTorsions; // .. . . .. . . torsions . . .. . . |
| 16 |
|
int nOriented; // .. . . . .. . oriented atoms . . . |
| 17 |
+ |
int nExcludes; // . . .. . . . .exclude pairs.. . . . |
| 18 |
|
|
| 19 |
|
Atom** myAtoms; // the array of atoms |
| 20 |
|
Exclude** myExcludes;// the array of Excluded pairs |
| 46 |
|
Atom** getMyAtoms ( void ) {return myAtoms;} |
| 47 |
|
Bond** getMyBonds ( void ) {return myBonds;} |
| 48 |
|
Bend** getMyBends ( void ) {return myBends;} |
| 49 |
< |
Torsions** getmyTorsions( void ) {return myTorsions;} |
| 50 |
< |
Exclude** getmyExcludes( void ) {return myExcludes;} |
| 49 |
> |
Torsion** getMyTorsions( void ) {return myTorsions;} |
| 50 |
> |
Exclude** getMyExcludes( void ) {return myExcludes;} |
| 51 |
|
|
| 52 |
|
void setStampID( int info ) {stampID = info;} |
| 53 |
|
|
| 54 |
|
void calcForces( void ); |
| 55 |
|
double getPotential( void ); |
| 56 |
|
|
| 57 |
+ |
void printMe( void ); |
| 58 |
+ |
|
| 59 |
|
|
| 60 |
|
private: |
| 61 |
|
|
