82 |
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|
83 |
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virtual int isDirectional( void ) = 0; |
84 |
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|
85 |
– |
protected: |
86 |
– |
|
85 |
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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: |