178 |
|
virtual void getVelScaleB( double sc[3], int index ) = 0; |
179 |
|
virtual void getPosScale(double pos[3], double COM[3], |
180 |
|
int index, double sc[3]) = 0; |
181 |
+ |
|
182 |
+ |
virtual void calcVelScale( void ) = 0; |
183 |
|
|
184 |
|
virtual bool chiConverged( void ); |
185 |
|
virtual bool etaConverged( void ) = 0; |
258 |
|
virtual void getPosScale(double pos[3], double COM[3], |
259 |
|
int index, double sc[3]); |
260 |
|
|
261 |
+ |
virtual void calcVelScale( void ); |
262 |
+ |
|
263 |
|
double eta, oldEta, prevEta; |
264 |
+ |
double vScale; |
265 |
|
}; |
266 |
|
|
267 |
|
template<typename T> class NPTf : public T{ |
289 |
|
virtual void getPosScale(double pos[3], double COM[3], |
290 |
|
int index, double sc[3]); |
291 |
|
|
292 |
+ |
virtual void calcVelScale( void ); |
293 |
+ |
|
294 |
|
double eta[3][3]; |
295 |
|
double oldEta[3][3]; |
296 |
|
double prevEta[3][3]; |
297 |
+ |
double vScale[3][3]; |
298 |
|
}; |
299 |
|
|
300 |
|
template<typename T> class NPTxyz : public T{ |
321 |
|
virtual void getVelScaleB( double sc[3], int index ); |
322 |
|
virtual void getPosScale(double pos[3], double COM[3], |
323 |
|
int index, double sc[3]); |
324 |
+ |
|
325 |
+ |
virtual void calcVelScale( void ); |
326 |
|
|
327 |
|
double eta[3][3]; |
328 |
|
double oldEta[3][3]; |
329 |
|
double prevEta[3][3]; |
330 |
+ |
double vScale[3][3]; |
331 |
|
}; |
332 |
|
|
333 |
|
|
473 |
|
|
474 |
|
}; |
475 |
|
|
476 |
+ |
/* |
477 |
+ |
class OOPSEMinimizerBase : public RealIntegrator { |
478 |
+ |
public: |
479 |
+ |
|
480 |
+ |
OOPSEMinimizerBase ( SimInfo *theInfo, ForceFields* the_ff ); |
481 |
+ |
virtual ~OOPSEMinimizerBase(); |
482 |
+ |
|
483 |
+ |
double calcGradient(vector<double>& x, vector<double>& grad); |
484 |
+ |
void setCoor(vector<double>& x); |
485 |
+ |
vector<double> getCoor(); |
486 |
+ |
void output(vector<double>& x, int iteration); |
487 |
+ |
int getDim() {return dim;} |
488 |
+ |
void constraintMove(); |
489 |
+ |
void shakeF(); |
490 |
+ |
void shakeR(); |
491 |
+ |
protected: |
492 |
+ |
|
493 |
+ |
int dim; |
494 |
+ |
void calcDim(); |
495 |
+ |
}; |
496 |
+ |
|
497 |
+ |
//template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{ |
498 |
+ |
// public: |
499 |
+ |
// void writeOutput(); |
500 |
+ |
//}; |
501 |
+ |
*/ |
502 |
|
#endif |