| 253 |
|
double eta, oldEta, prevEta; |
| 254 |
|
}; |
| 255 |
|
|
| 256 |
< |
template<typename T> class NPTzm : public T{ |
| 256 |
> |
template<typename T> class NPTf : public T{ |
| 257 |
|
|
| 258 |
|
public: |
| 259 |
|
|
| 260 |
< |
NPTzm ( SimInfo *theInfo, ForceFields* the_ff); |
| 261 |
< |
virtual ~NPTzm() {}; |
| 262 |
< |
|
| 263 |
< |
virtual void integrateStep( int calcPot, int calcStress ){ |
| 264 |
< |
calcStress = 1; |
| 265 |
< |
T::integrateStep( calcPot, calcStress ); |
| 266 |
< |
} |
| 260 |
> |
NPTf ( SimInfo *theInfo, ForceFields* the_ff); |
| 261 |
> |
virtual ~NPTf(); |
| 262 |
|
|
| 263 |
< |
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
| 264 |
< |
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
| 270 |
< |
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
| 271 |
< |
void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;} |
| 263 |
> |
virtual double getConservedQuantity(void); |
| 264 |
> |
virtual void resetIntegrator(void); |
| 265 |
|
|
| 266 |
|
protected: |
| 267 |
|
|
| 268 |
< |
virtual void moveA( void ); |
| 269 |
< |
virtual void moveB( void ); |
| 268 |
> |
virtual void evolveEtaA(void); |
| 269 |
> |
virtual void evolveEtaB(void); |
| 270 |
|
|
| 271 |
< |
virtual int readyCheck(); |
| 271 |
> |
virtual bool etaConverged( void ); |
| 272 |
|
|
| 273 |
< |
virtual void resetIntegrator( void ); |
| 273 |
> |
virtual void scaleSimBox( void ); |
| 274 |
|
|
| 275 |
< |
Molecule* myMolecules; |
| 276 |
< |
Atom** myAtoms; |
| 275 |
> |
virtual void getVelScaleA( double sc[3], double vel[3] ); |
| 276 |
> |
virtual void getVelScaleB( double sc[3], int index ); |
| 277 |
> |
virtual void getPosScale(double pos[3], double COM[3], |
| 278 |
> |
int index, double sc[3]); |
| 279 |
|
|
| 280 |
< |
// chi and eta are the propagated degrees of freedom |
| 281 |
< |
|
| 282 |
< |
double chi; |
| 288 |
< |
double eta; |
| 289 |
< |
double etaZ; |
| 290 |
< |
double NkBT; |
| 291 |
< |
|
| 292 |
< |
// targetTemp, targetPressure, and tauBarostat must be set. |
| 293 |
< |
// One of qmass or tauThermostat must be set; |
| 294 |
< |
|
| 295 |
< |
double targetTemp; |
| 296 |
< |
double targetPressure; |
| 297 |
< |
double tauThermostat; |
| 298 |
< |
double tauBarostat; |
| 299 |
< |
|
| 300 |
< |
short int have_tau_thermostat, have_tau_barostat, have_target_temp; |
| 301 |
< |
short int have_target_pressure; |
| 302 |
< |
|
| 280 |
> |
double eta[3][3]; |
| 281 |
> |
double oldEta[3][3]; |
| 282 |
> |
double prevEta[3][3]; |
| 283 |
|
}; |
| 284 |
|
|
| 285 |
< |
template<typename T> class NPTf : public T{ |
| 285 |
> |
template<typename T> class NPTxyz : public T{ |
| 286 |
|
|
| 287 |
|
public: |
| 288 |
|
|
| 289 |
< |
NPTf ( SimInfo *theInfo, ForceFields* the_ff); |
| 290 |
< |
virtual ~NPTf(); |
| 289 |
> |
NPTxyz ( SimInfo *theInfo, ForceFields* the_ff); |
| 290 |
> |
virtual ~NPTxyz(); |
| 291 |
|
|
| 292 |
|
virtual double getConservedQuantity(void); |
| 293 |
|
virtual void resetIntegrator(void); |
| 311 |
|
double prevEta[3][3]; |
| 312 |
|
}; |
| 313 |
|
|
| 334 |
– |
template<typename T> class NPTxym : public T{ |
| 314 |
|
|
| 336 |
– |
public: |
| 337 |
– |
|
| 338 |
– |
NPTxym ( SimInfo *theInfo, ForceFields* the_ff); |
| 339 |
– |
virtual ~NPTxym() {}; |
| 340 |
– |
|
| 341 |
– |
virtual void integrateStep( int calcPot, int calcStress ){ |
| 342 |
– |
calcStress = 1; |
| 343 |
– |
T::integrateStep( calcPot, calcStress ); |
| 344 |
– |
} |
| 345 |
– |
|
| 346 |
– |
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
| 347 |
– |
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
| 348 |
– |
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
| 349 |
– |
void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;} |
| 350 |
– |
|
| 351 |
– |
protected: |
| 352 |
– |
|
| 353 |
– |
virtual void moveA( void ); |
| 354 |
– |
virtual void moveB( void ); |
| 355 |
– |
|
| 356 |
– |
virtual int readyCheck(); |
| 357 |
– |
|
| 358 |
– |
virtual void resetIntegrator( void ); |
| 359 |
– |
|
| 360 |
– |
Molecule* myMolecules; |
| 361 |
– |
Atom** myAtoms; |
| 362 |
– |
|
| 363 |
– |
// chi and eta are the propagated degrees of freedom |
| 364 |
– |
|
| 365 |
– |
double chi; |
| 366 |
– |
double eta; |
| 367 |
– |
double etaX; |
| 368 |
– |
double etaY; |
| 369 |
– |
double NkBT; |
| 370 |
– |
|
| 371 |
– |
// targetTemp, targetPressure, and tauBarostat must be set. |
| 372 |
– |
// One of qmass or tauThermostat must be set; |
| 373 |
– |
|
| 374 |
– |
double targetTemp; |
| 375 |
– |
double targetPressure; |
| 376 |
– |
double tauThermostat; |
| 377 |
– |
double tauBarostat; |
| 378 |
– |
|
| 379 |
– |
short int have_tau_thermostat, have_tau_barostat, have_target_temp; |
| 380 |
– |
short int have_target_pressure; |
| 381 |
– |
|
| 382 |
– |
}; |
| 383 |
– |
|
| 315 |
|
template<typename T> class ZConstraint : public T { |
| 316 |
|
|
| 317 |
|
public: |
