| 82 |
|
|
| 83 |
|
virtual int isDirectional( void ) = 0; |
| 84 |
|
|
| 85 |
– |
protected: |
| 86 |
– |
|
| 85 |
|
static double* pos; // the position array |
| 86 |
|
static double* vel; // the velocity array |
| 87 |
|
static double* frc; // the forc array |
| 88 |
|
static double* trq; // the torque vector ( space fixed ) |
| 89 |
|
|
| 90 |
+ |
protected: |
| 91 |
+ |
|
| 92 |
|
double c_mass; /* the mass of the atom in amu */ |
| 93 |
|
double c_sigma; /* the sigma parameter for van der walls interactions */ |
| 94 |
|
double c_epslon; /* the esplon parameter for VDW interactions */ |
| 106 |
|
|
| 107 |
|
}; |
| 108 |
|
|
| 109 |
+ |
|
| 110 |
+ |
|
| 111 |
|
class GeneralAtom : public Atom{ |
| 112 |
|
|
| 113 |
|
public: |