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: |