| 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 |
– |
|
| 384 |
– |
|
| 385 |
– |
template<typename T> class NPTfm : public T{ |
| 386 |
– |
|
| 387 |
– |
public: |
| 388 |
– |
|
| 389 |
– |
NPTfm ( SimInfo *theInfo, ForceFields* the_ff); |
| 390 |
– |
virtual ~NPTfm() {}; |
| 391 |
– |
|
| 392 |
– |
virtual void integrateStep( int calcPot, int calcStress ){ |
| 393 |
– |
calcStress = 1; |
| 394 |
– |
T::integrateStep( calcPot, calcStress ); |
| 395 |
– |
accIntegralOfChidt(); |
| 396 |
– |
} |
| 397 |
– |
|
| 398 |
– |
virtual double getConservedQuantity(void); |
| 399 |
– |
|
| 400 |
– |
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
| 401 |
– |
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
| 402 |
– |
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
| 403 |
– |
void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;} |
| 404 |
– |
void setChiTolerance(double tol) {chiTolerance = tol;} |
| 405 |
– |
void setPosIterTolerance(double tol) {posIterTolerance = tol;} |
| 406 |
– |
|
| 407 |
– |
protected: |
| 408 |
– |
|
| 409 |
– |
virtual void moveA( void ); |
| 410 |
– |
virtual void moveB( void ); |
| 411 |
– |
|
| 412 |
– |
virtual void resetIntegrator( void ); |
| 413 |
– |
|
| 414 |
– |
virtual int readyCheck(); |
| 415 |
– |
|
| 416 |
– |
void accIntegralOfChidt(void) { integralOfChidt += dt * chi;} |
| 417 |
– |
|
| 418 |
– |
Molecule* myMolecules; |
| 419 |
– |
Atom** myAtoms; |
| 420 |
– |
|
| 421 |
– |
// chi and eta are the propagated degrees of freedom |
| 422 |
– |
|
| 423 |
– |
double chi; |
| 424 |
– |
double eta[3][3]; |
| 425 |
– |
double NkBT; |
| 426 |
– |
double integralOfChidt; |
| 427 |
– |
|
| 428 |
– |
// targetTemp, targetPressure, and tauBarostat must be set. |
| 429 |
– |
// One of qmass or tauThermostat must be set; |
| 430 |
– |
|
| 431 |
– |
double targetTemp; |
| 432 |
– |
double targetPressure; |
| 433 |
– |
double tauThermostat; |
| 434 |
– |
double tauBarostat; |
| 435 |
– |
|
| 436 |
– |
short int have_tau_thermostat, have_tau_barostat, have_target_temp; |
| 437 |
– |
short int have_target_pressure; |
| 438 |
– |
double chiTolerance; |
| 439 |
– |
short int have_chi_tolerance; |
| 440 |
– |
double posIterTolerance; |
| 441 |
– |
short int have_pos_iter_tolerance; |
| 442 |
– |
|
| 443 |
– |
}; |
| 444 |
– |
|
| 445 |
– |
|
| 446 |
– |
template<typename T> class NPTpr : public T{ |
| 447 |
– |
|
| 448 |
– |
public: |
| 449 |
– |
|
| 450 |
– |
NPTpr ( SimInfo *theInfo, ForceFields* the_ff); |
| 451 |
– |
virtual ~NPTpr() {}; |
| 452 |
– |
|
| 453 |
– |
virtual void integrateStep( int calcPot, int calcStress ){ |
| 454 |
– |
calcStress = 1; |
| 455 |
– |
T::integrateStep( calcPot, calcStress ); |
| 456 |
– |
} |
| 457 |
– |
|
| 458 |
– |
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
| 459 |
– |
void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
| 460 |
– |
void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
| 461 |
– |
void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;} |
| 462 |
– |
void setChiTolerance(double tol) {chiTolerance = tol;} |
| 463 |
– |
void setPosIterTolerance(double tol) {posIterTolerance = tol;} |
| 464 |
– |
|
| 465 |
– |
protected: |
| 466 |
– |
|
| 467 |
– |
virtual void moveA( void ); |
| 468 |
– |
virtual void moveB( void ); |
| 469 |
– |
|
| 470 |
– |
virtual int readyCheck(); |
| 471 |
– |
|
| 472 |
– |
virtual void resetIntegrator( void ); |
| 473 |
– |
|
| 474 |
– |
// chi and eta are the propagated degrees of freedom |
| 475 |
– |
|
| 476 |
– |
double chi; |
| 477 |
– |
double eta[3][3]; |
| 369 |
|
double NkBT; |
| 370 |
|
|
| 371 |
|
// targetTemp, targetPressure, and tauBarostat must be set. |
| 378 |
|
|
| 379 |
|
short int have_tau_thermostat, have_tau_barostat, have_target_temp; |
| 380 |
|
short int have_target_pressure; |
| 490 |
– |
double chiTolerance; |
| 491 |
– |
short int have_chi_tolerance; |
| 492 |
– |
double posIterTolerance; |
| 493 |
– |
short int have_pos_iter_tolerance; |
| 381 |
|
|
| 382 |
|
}; |
| 383 |
|
|
| 497 |
– |
|
| 384 |
|
template<typename T> class ZConstraint : public T { |
| 385 |
|
|
| 386 |
|
public: |
