| 26 |
|
virtual void moveB( void ); |
| 27 |
|
virtual void constrainA( void ); |
| 28 |
|
virtual void constrainB( void ); |
| 29 |
+ |
virtual int readyCheck( void ) { return 1; } |
| 30 |
|
|
| 30 |
– |
|
| 31 |
|
void checkConstraints( void ); |
| 32 |
|
void rotate( int axes1, int axes2, double angle, double j[3], |
| 33 |
|
double A[3][3] ); |
| 77 |
|
|
| 78 |
|
}; |
| 79 |
|
|
| 80 |
+ |
class NVE : public Integrator{ |
| 81 |
|
|
| 82 |
+ |
NVE ( void ): |
| 83 |
+ |
Integrator( theInfo, the_ff ){} |
| 84 |
+ |
virtual ~NVE(){} |
| 85 |
+ |
|
| 86 |
+ |
|
| 87 |
+ |
|
| 88 |
+ |
}; |
| 89 |
+ |
|
| 90 |
|
class NVT : public Integrator{ |
| 91 |
|
|
| 92 |
< |
NVT ( void ); |
| 92 |
> |
NVT ( SimInfo &theInfo, ForceFields* the_ff ) : |
| 93 |
> |
Integrator( theInfo, the_ff ); |
| 94 |
|
virtual ~NVT(); |
| 95 |
|
|
| 96 |
|
protected: |