153 |
|
|
154 |
|
virtual double getConservedQuantity(void) = 0; |
155 |
|
virtual string getAdditionalParameters(void) = 0; |
156 |
+ |
|
157 |
+ |
double myTauThermo( void ) { return tauThermostat; } |
158 |
+ |
double myTauBaro( void ) { return tauBarostat; } |
159 |
+ |
|
160 |
|
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
161 |
|
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
162 |
|
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
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; |
186 |
|
|
257 |
|
virtual void getVelScaleB( double sc[3], int index ); |
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{ |
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 |
+ |
class OOPSEMinimizerBase : public RealIntegrator { |
477 |
+ |
public: |
478 |
+ |
|
479 |
+ |
OOPSEMinimizerBase ( SimInfo *theInfo, ForceFields* the_ff ); |
480 |
+ |
virtual ~OOPSEMinimizerBase(); |
481 |
+ |
|
482 |
+ |
double calcGradient(const vector<double>& x, vector<double>& grad); |
483 |
+ |
void setOptCoor(vector<double>& x); |
484 |
+ |
void getOptCoor(vector<double>& x); |
485 |
+ |
void output(); |
486 |
+ |
|
487 |
+ |
}; |
488 |
+ |
|
489 |
+ |
template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{ |
490 |
+ |
public: |
491 |
+ |
void writeOutput(); |
492 |
+ |
}; |
493 |
+ |
|
494 |
|
#endif |