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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 778 by mmeineke, Fri Sep 19 20:00:27 2003 UTC vs.
Revision 782 by mmeineke, Tue Sep 23 20:34:31 2003 UTC

# Line 195 | Line 195 | template<typename T> class NPT : public T{ (protected)
195  
196    double tt2, tb2;
197    double instaTemp, instaPress, instaVol;
198 +  double press[3][3];
199  
200    int Nparticles;
201  
# Line 250 | Line 251 | template<typename T> class NPTi : public T{ (protected
251                             int index, double sc[3]);
252  
253    double eta, oldEta, prevEta;
253 – };
254 –
255 –
256 – template<typename T> class NPTim : public T{
257 –
258 – public:
259 –
260 –  NPTim ( SimInfo *theInfo, ForceFields* the_ff);
261 –  virtual ~NPTim() {}
262 –
263 –  virtual void integrateStep( int calcPot, int calcStress ){
264 –    calcStress = 1;
265 –    T::integrateStep( calcPot, calcStress );
266 –    accIntegralOfChidt();  
267 –  }
268 –
269 –  virtual double getConservedQuantity(void);
270 –
271 –  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
272 –  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
273 –  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
274 –  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
275 –  void setChiTolerance(double tol) {chiTolerance = tol;}
276 –  void setPosIterTolerance(double tol) {posIterTolerance = tol;}
277 –
278 – protected:
279 –
280 –  virtual void moveA( void );
281 –  virtual void moveB( void );
282 –
283 –  virtual int readyCheck();
284 –
285 –  virtual void resetIntegrator( void );
286 –
287 –  void accIntegralOfChidt(void) { integralOfChidt += dt * chi;}
288 –  
289 –  Molecule* myMolecules;
290 –  Atom** myAtoms;
291 –
292 –  // chi and eta are the propagated degrees of freedom
293 –
294 –  double chi;
295 –  double eta;
296 –  double NkBT;
297 –  double integralOfChidt;
298 –
299 –  // targetTemp, targetPressure, and tauBarostat must be set.  
300 –  // One of qmass or tauThermostat must be set;
301 –
302 –  double targetTemp;
303 –  double targetPressure;
304 –  double tauThermostat;
305 –  double tauBarostat;
306 –
307 –  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
308 –  short int have_target_pressure;
309 –  double chiTolerance;
310 –  short int have_chi_tolerance;
311 –  double posIterTolerance;
312 –  short int have_pos_iter_tolerance;
313 –
254   };
255  
256   template<typename T> class NPTzm : public T{
# Line 369 | Line 309 | template<typename T> class NPTf : public T{ (public)
309    NPTf ( SimInfo *theInfo, ForceFields* the_ff);
310    virtual ~NPTf();
311  
372 –  virtual void integrateStep( int calcPot, int calcStress ){
373 –    calcStress = 1;
374 –    T::integrateStep( calcPot, calcStress );
375 –  }
376 –  
312    virtual double getConservedQuantity(void);
313 +  virtual void resetIntegrator(void);
314  
379 –  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
380 –  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
381 –  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
382 –  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
383 –  void setChiTolerance(double tol) {chiTolerance = tol;}
384 –  void setPosIterTolerance(double tol) {posIterTolerance = tol;}
385 –
315   protected:
316  
317 <  virtual void  moveA( void );
318 <  virtual void moveB( void );
317 >  virtual void evolveEtaA(void);
318 >  virtual void evolveEtaB(void);
319  
320 <  virtual void resetIntegrator( void );
320 >  virtual bool etaConverged( void );
321  
322 <  virtual int readyCheck();
322 >  virtual void scaleSimBox( void );
323  
324 +  virtual void getVelScaleA( double sc[3], double vel[3] );
325 +  virtual void getVelScaleB( double sc[3], int index );
326 +  virtual void getPosScale(double pos[3], double COM[3],
327 +                           int index, double sc[3]);
328  
396 –  // chi and eta are the propagated degrees of freedom
397 –
398 –  double chi;
329    double eta[3][3];
330 <  double NkBT;
331 <  double fkBT;
402 <
403 <  int Nparticles;
404 <
405 <  double *oldPos;
406 <  double *oldVel;
407 <  double *oldJi;
408 <
409 <  double integralOfChidt;
410 <  
411 <  // targetTemp, targetPressure, and tauBarostat must be set.  
412 <  // One of qmass or tauThermostat must be set;
413 <
414 <  double targetTemp;
415 <  double targetPressure;
416 <  double tauThermostat;
417 <  double tauBarostat;
418 <
419 <  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
420 <  short int have_target_pressure;
421 <  double chiTolerance;
422 <  short int have_chi_tolerance;
423 <  double posIterTolerance;
424 <  short int have_pos_iter_tolerance;
425 <  double etaTolerance;
426 <  short int have_eta_tolerance;
330 >  double oldEta[3][3];
331 >  double prevEta[3][3];
332   };
333  
334   template<typename T> class NPTxym : public T{
# Line 476 | Line 381 | template<typename T> class NPTxym : public T{ (protect
381  
382   };
383  
479 –
480 – template<typename T> class NPTfm : public T{
481 –
482 – public:
483 –
484 –  NPTfm ( SimInfo *theInfo, ForceFields* the_ff);
485 –  virtual ~NPTfm() {};
486 –
487 –  virtual void integrateStep( int calcPot, int calcStress ){
488 –    calcStress = 1;
489 –    T::integrateStep( calcPot, calcStress );
490 –    accIntegralOfChidt();
491 –  }
492 –
493 –  virtual double getConservedQuantity(void);
494 –  
495 –  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
496 –  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
497 –  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
498 –  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
499 –  void setChiTolerance(double tol) {chiTolerance = tol;}
500 –  void setPosIterTolerance(double tol) {posIterTolerance = tol;}
501 –
502 – protected:
503 –
504 –  virtual void  moveA( void );
505 –  virtual void moveB( void );
506 –
507 –  virtual void resetIntegrator( void );
508 –
509 –  virtual int readyCheck();
510 –
511 –  void accIntegralOfChidt(void) { integralOfChidt += dt * chi;}
512 –
513 –  Molecule* myMolecules;
514 –  Atom** myAtoms;
515 –
516 –  // chi and eta are the propagated degrees of freedom
517 –
518 –  double chi;
519 –  double eta[3][3];
520 –  double NkBT;
521 –  double integralOfChidt;
522 –
523 –  // targetTemp, targetPressure, and tauBarostat must be set.  
524 –  // One of qmass or tauThermostat must be set;
525 –
526 –  double targetTemp;
527 –  double targetPressure;
528 –  double tauThermostat;
529 –  double tauBarostat;
530 –
531 –  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
532 –  short int have_target_pressure;
533 –  double chiTolerance;
534 –  short int have_chi_tolerance;
535 –  double posIterTolerance;
536 –  short int have_pos_iter_tolerance;
537 –
538 – };
539 –
540 –
541 – template<typename T> class NPTpr : public T{
542 –
543 – public:
544 –
545 –  NPTpr ( SimInfo *theInfo, ForceFields* the_ff);
546 –  virtual ~NPTpr() {};
547 –
548 –  virtual void integrateStep( int calcPot, int calcStress ){
549 –    calcStress = 1;
550 –    T::integrateStep( calcPot, calcStress );
551 –  }
552 –
553 –  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
554 –  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
555 –  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
556 –  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
557 –  void setChiTolerance(double tol) {chiTolerance = tol;}
558 –  void setPosIterTolerance(double tol) {posIterTolerance = tol;}
559 –
560 – protected:
561 –
562 –  virtual void  moveA( void );
563 –  virtual void moveB( void );
564 –
565 –  virtual int readyCheck();
566 –
567 –  virtual void resetIntegrator( void );
568 –
569 –  // chi and eta are the propagated degrees of freedom
570 –
571 –  double chi;
572 –  double eta[3][3];
573 –  double NkBT;
574 –
575 –  // targetTemp, targetPressure, and tauBarostat must be set.  
576 –  // One of qmass or tauThermostat must be set;
577 –
578 –  double targetTemp;
579 –  double targetPressure;
580 –  double tauThermostat;
581 –  double tauBarostat;
582 –
583 –  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
584 –  short int have_target_pressure;
585 –  double chiTolerance;
586 –  short int have_chi_tolerance;
587 –  double posIterTolerance;
588 –  short int have_pos_iter_tolerance;
589 –
590 – };
591 –
592 –
384   template<typename T> class ZConstraint : public T {
385    
386    public:

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