ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/Integrator.hpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 767 by tim, Tue Sep 16 20:02:11 2003 UTC vs.
Revision 987 by tim, Tue Jan 27 19:15:20 2004 UTC

# Line 28 | Line 28 | template<typename T = BaseIntegrator> class Integrator
28    virtual ~Integrator();
29    void integrate( void );
30    virtual double  getConservedQuantity(void);
31 +  virtual string getAdditionalParameters(void);
32  
33   protected:
34 <  
34 >
35    virtual void integrateStep( int calcPot, int calcStress );
36    virtual void preMove( void );
37    virtual void moveA( void );
# Line 40 | Line 41 | template<typename T = BaseIntegrator> class Integrator
41    virtual int  readyCheck( void ) { return 1; }
42  
43    virtual void resetIntegrator( void ) { }
44 <
45 <  virtual void calcForce( int calcPot, int calcStress );  
44 >
45 >  virtual void calcForce( int calcPot, int calcStress );
46    virtual void thermalize();
47 <  
47 >
48 >  virtual void rotationPropagation( DirectionalAtom* dAtom, double ji[3] );
49 >
50    void checkConstraints( void );
51 <  void rotate( int axes1, int axes2, double angle, double j[3],
51 >  void rotate( int axes1, int axes2, double angle, double j[3],
52           double A[3][3] );
53 <        
53 >
54    ForceFields* myFF;
55  
56    SimInfo *info; // all the info we'll ever need
# Line 59 | Line 62 | template<typename T = BaseIntegrator> class Integrator
62  
63    int isConstrained; // boolean to know whether the systems contains
64           // constraints.
65 <  int nConstrained;  // counter for number of constraints
66 <  int *constrainedA; // the i of a constraint pair
67 <  int *constrainedB; // the j of a constraint pair
68 <  double *constrainedDsqr; // the square of the constraint distance
69 <  
65 >  int nConstrained;  // counter for number of constraints
66 >  int *constrainedA; // the i of a constraint pair
67 >  int *constrainedB; // the j of a constraint pair
68 >  double *constrainedDsqr; // the square of the constraint distance
69 >
70    int* moving; // tells whether we are moving atom i
71    int* moved;  // tells whether we have moved atom i
72 <  double* oldPos; // pre constrained positions
72 >  double* oldPos; // pre constrained positions
73  
74    short isFirst; /*boolean for the first time integrate is called */
75 <  
75 >
76    double dt;
77    double dt2;
78  
79    Thermo *tStats;
80    StatWriter*  statOut;
81    DumpWriter*  dumpOut;
82 <  
82 >
83   };
84  
85   typedef Integrator<BaseIntegrator> RealIntegrator;
# Line 86 | Line 89 | template<typename T> class NVE : public T { (public)
89   public:
90    NVE ( SimInfo *theInfo, ForceFields* the_ff ):
91      T( theInfo, the_ff ){}
92 <  virtual ~NVE(){}  
92 >  virtual ~NVE(){}
93   };
94  
95  
# Line 101 | Line 104 | template<typename T> class NVT : public T { (public)
104    void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
105    void setChiTolerance(double tol) {chiTolerance = tol;}
106    virtual double  getConservedQuantity(void);
107 +  virtual string getAdditionalParameters(void);
108  
109   protected:
110  
# Line 122 | Line 126 | template<typename T> class NVT : public T { (public)
126  
127    double targetTemp;
128    double tauThermostat;
129 <  
129 >
130    short int have_tau_thermostat, have_target_temp;
131  
132    double *oldVel;
# Line 135 | Line 139 | template<typename T> class NPTi : public T{
139  
140  
141  
142 < template<typename T> class NPTi : public T{
142 > template<typename T> class NPT : public T{
143  
144   public:
145  
146 <  NPTi ( SimInfo *theInfo, ForceFields* the_ff);
147 <  virtual ~NPTi();
148 <  
146 >  NPT ( SimInfo *theInfo, ForceFields* the_ff);
147 >  virtual ~NPT();
148 >
149    virtual void integrateStep( int calcPot, int calcStress ){
150      calcStress = 1;
151      T::integrateStep( calcPot, calcStress );
148 –    /* accIntegralOfChidt(); */
152    }
153  
154 <  virtual double getConservedQuantity(void);
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;}
# Line 167 | Line 174 | template<typename T> class NPTi : public T{ (protected
174  
175    virtual void resetIntegrator( void );
176  
177 +  virtual void getVelScaleA( double sc[3], double vel[3] ) = 0;
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;
186 +
187 +  virtual void evolveChiA( void );
188 +  virtual void evolveEtaA( void ) = 0;
189 +  virtual void evolveChiB( void );
190 +  virtual void evolveEtaB( void ) = 0;
191 +
192 +  virtual void scaleSimBox( void ) = 0;
193 +
194    void accIntegralOfChidt(void) { integralOfChidt += dt * chi;}
195  
196    // chi and eta are the propagated degrees of freedom
197  
198 +  double oldChi;
199 +  double prevChi;
200    double chi;
175 –  double eta;
201    double NkBT;
202    double fkBT;
203  
204 +  double tt2, tb2;
205 +  double instaTemp, instaPress, instaVol;
206 +  double press[3][3];
207 +
208    int Nparticles;
209  
210    double integralOfChidt;
211  
212 <  // targetTemp, targetPressure, and tauBarostat must be set.  
212 >  // targetTemp, targetPressure, and tauBarostat must be set.
213    // One of qmass or tauThermostat must be set;
214  
215    double targetTemp;
# Line 204 | Line 233 | template<typename T> class NPTim : public T{
233  
234   };
235  
236 < template<typename T> class NPTim : public T{
236 > template<typename T> class NPTi : public T{
237  
238   public:
239 <
240 <  NPTim ( SimInfo *theInfo, ForceFields* the_ff);
212 <  virtual ~NPTim() {}
239 >  NPTi( SimInfo *theInfo, ForceFields* the_ff);
240 >  ~NPTi();
241  
214 –  virtual void integrateStep( int calcPot, int calcStress ){
215 –    calcStress = 1;
216 –    T::integrateStep( calcPot, calcStress );
217 –    accIntegralOfChidt();  
218 –  }
219 –
242    virtual double getConservedQuantity(void);
243 <
244 <  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
223 <  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
224 <  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
225 <  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
226 <  void setChiTolerance(double tol) {chiTolerance = tol;}
227 <  void setPosIterTolerance(double tol) {posIterTolerance = tol;}
228 <
243 >  virtual void resetIntegrator(void);
244 >  virtual string getAdditionalParameters(void);
245   protected:
246  
231 –  virtual void moveA( void );
232 –  virtual void moveB( void );
247  
234 –  virtual int readyCheck();
248  
249 <  virtual void resetIntegrator( void );
249 >  virtual void evolveEtaA(void);
250 >  virtual void evolveEtaB(void);
251  
252 <  void accIntegralOfChidt(void) { integralOfChidt += dt * chi;}
239 <  
240 <  Molecule* myMolecules;
241 <  Atom** myAtoms;
252 >  virtual bool etaConverged( void );
253  
254 <  // chi and eta are the propagated degrees of freedom
254 >  virtual void scaleSimBox( void );
255  
256 <  double chi;
257 <  double eta;
258 <  double NkBT;
259 <  double integralOfChidt;
256 >  virtual void getVelScaleA( double sc[3], double vel[3] );
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 <  // targetTemp, targetPressure, and tauBarostat must be set.  
251 <  // One of qmass or tauThermostat must be set;
261 >  virtual void calcVelScale( void );
262  
263 <  double targetTemp;
264 <  double targetPressure;
255 <  double tauThermostat;
256 <  double tauBarostat;
257 <
258 <  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
259 <  short int have_target_pressure;
260 <  double chiTolerance;
261 <  short int have_chi_tolerance;
262 <  double posIterTolerance;
263 <  short int have_pos_iter_tolerance;
264 <
263 >  double eta, oldEta, prevEta;
264 >  double vScale;
265   };
266  
267 < template<typename T> class NPTzm : public T{
267 > template<typename T> class NPTf : public T{
268  
269   public:
270  
271 <  NPTzm ( SimInfo *theInfo, ForceFields* the_ff);
272 <  virtual ~NPTzm() {};
271 >  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
272 >  virtual ~NPTf();
273  
274 <  virtual void integrateStep( int calcPot, int calcStress ){
275 <    calcStress = 1;
276 <    T::integrateStep( calcPot, calcStress );
277 <  }
274 >  virtual double getConservedQuantity(void);
275 >  virtual string getAdditionalParameters(void);
276 >  virtual void resetIntegrator(void);
277  
279 –  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
280 –  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
281 –  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
282 –  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
283 –
278   protected:
279  
280 <  virtual void moveA( void );
281 <  virtual void moveB( void );
280 >  virtual void evolveEtaA(void);
281 >  virtual void evolveEtaB(void);
282  
283 <  virtual int readyCheck();
283 >  virtual bool etaConverged( void );
284  
285 <  virtual void resetIntegrator( void );
285 >  virtual void scaleSimBox( void );
286  
287 <  Molecule* myMolecules;
288 <  Atom** myAtoms;
287 >  virtual void getVelScaleA( double sc[3], double vel[3] );
288 >  virtual void getVelScaleB( double sc[3], int index );
289 >  virtual void getPosScale(double pos[3], double COM[3],
290 >                           int index, double sc[3]);
291  
292 <  // chi and eta are the propagated degrees of freedom
292 >  virtual void calcVelScale( void );
293  
294 <  double chi;
295 <  double eta;
296 <  double etaZ;
297 <  double NkBT;
302 <
303 <  // targetTemp, targetPressure, and tauBarostat must be set.  
304 <  // One of qmass or tauThermostat must be set;
305 <
306 <  double targetTemp;
307 <  double targetPressure;
308 <  double tauThermostat;
309 <  double tauBarostat;
310 <
311 <  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
312 <  short int have_target_pressure;
313 <
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 NPTf : public T{
300 > template<typename T> class NPTxyz : public T{
301  
302   public:
303  
304 <  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
305 <  virtual ~NPTf();
304 >  NPTxyz ( SimInfo *theInfo, ForceFields* the_ff);
305 >  virtual ~NPTxyz();
306  
323 –  virtual void integrateStep( int calcPot, int calcStress ){
324 –    calcStress = 1;
325 –    T::integrateStep( calcPot, calcStress );
326 –  }
327 –  
307    virtual double getConservedQuantity(void);
308 +  virtual string getAdditionalParameters(void);
309 +  virtual void resetIntegrator(void);
310  
330 –  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
331 –  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
332 –  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
333 –  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
334 –  void setChiTolerance(double tol) {chiTolerance = tol;}
335 –  void setPosIterTolerance(double tol) {posIterTolerance = tol;}
336 –
311   protected:
312  
313 <  virtual void  moveA( void );
314 <  virtual void moveB( void );
313 >  virtual void evolveEtaA(void);
314 >  virtual void evolveEtaB(void);
315  
316 <  virtual void resetIntegrator( void );
316 >  virtual bool etaConverged( void );
317  
318 <  virtual int readyCheck();
318 >  virtual void scaleSimBox( void );
319  
320 +  virtual void getVelScaleA( double sc[3], double vel[3] );
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 <  // chi and eta are the propagated degrees of freedom
325 >  virtual void calcVelScale( void );
326  
349 –  double chi;
327    double eta[3][3];
328 <  double NkBT;
329 <  double fkBT;
330 <
354 <  int Nparticles;
355 <
356 <  double *oldPos;
357 <  double *oldVel;
358 <  double *oldJi;
359 <
360 <  double integralOfChidt;
361 <  
362 <  // targetTemp, targetPressure, and tauBarostat must be set.  
363 <  // One of qmass or tauThermostat must be set;
364 <
365 <  double targetTemp;
366 <  double targetPressure;
367 <  double tauThermostat;
368 <  double tauBarostat;
369 <
370 <  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
371 <  short int have_target_pressure;
372 <  double chiTolerance;
373 <  short int have_chi_tolerance;
374 <  double posIterTolerance;
375 <  short int have_pos_iter_tolerance;
376 <  double etaTolerance;
377 <  short int have_eta_tolerance;
378 < };
379 <
380 < template<typename T> class NPTxym : public T{
381 <
382 < public:
383 <
384 <  NPTxym ( SimInfo *theInfo, ForceFields* the_ff);
385 <  virtual ~NPTxym() {};
386 <
387 <  virtual void integrateStep( int calcPot, int calcStress ){
388 <    calcStress = 1;
389 <    T::integrateStep( calcPot, calcStress );
390 <  }
391 <
392 <  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
393 <  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
394 <  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
395 <  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
396 <
397 < protected:
398 <
399 <  virtual void moveA( void );
400 <  virtual void moveB( void );
401 <
402 <  virtual int readyCheck();
403 <
404 <  virtual void resetIntegrator( void );
405 <
406 <  Molecule* myMolecules;
407 <  Atom** myAtoms;
408 <
409 <  // chi and eta are the propagated degrees of freedom
410 <
411 <  double chi;
412 <  double eta;
413 <  double etaX;
414 <  double etaY;
415 <  double NkBT;
416 <
417 <  // targetTemp, targetPressure, and tauBarostat must be set.  
418 <  // One of qmass or tauThermostat must be set;
419 <
420 <  double targetTemp;
421 <  double targetPressure;
422 <  double tauThermostat;
423 <  double tauBarostat;
424 <
425 <  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
426 <  short int have_target_pressure;
427 <
328 >  double oldEta[3][3];
329 >  double prevEta[3][3];
330 >  double vScale[3][3];
331   };
332  
333  
431 – template<typename T> class NPTfm : public T{
432 –
433 – public:
434 –
435 –  NPTfm ( SimInfo *theInfo, ForceFields* the_ff);
436 –  virtual ~NPTfm() {};
437 –
438 –  virtual void integrateStep( int calcPot, int calcStress ){
439 –    calcStress = 1;
440 –    T::integrateStep( calcPot, calcStress );
441 –    accIntegralOfChidt();
442 –  }
443 –
444 –  virtual double getConservedQuantity(void);
445 –  
446 –  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
447 –  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
448 –  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
449 –  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
450 –  void setChiTolerance(double tol) {chiTolerance = tol;}
451 –  void setPosIterTolerance(double tol) {posIterTolerance = tol;}
452 –
453 – protected:
454 –
455 –  virtual void  moveA( void );
456 –  virtual void moveB( void );
457 –
458 –  virtual void resetIntegrator( void );
459 –
460 –  virtual int readyCheck();
461 –
462 –  void accIntegralOfChidt(void) { integralOfChidt += dt * chi;}
463 –
464 –  Molecule* myMolecules;
465 –  Atom** myAtoms;
466 –
467 –  // chi and eta are the propagated degrees of freedom
468 –
469 –  double chi;
470 –  double eta[3][3];
471 –  double NkBT;
472 –  double integralOfChidt;
473 –
474 –  // targetTemp, targetPressure, and tauBarostat must be set.  
475 –  // One of qmass or tauThermostat must be set;
476 –
477 –  double targetTemp;
478 –  double targetPressure;
479 –  double tauThermostat;
480 –  double tauBarostat;
481 –
482 –  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
483 –  short int have_target_pressure;
484 –  double chiTolerance;
485 –  short int have_chi_tolerance;
486 –  double posIterTolerance;
487 –  short int have_pos_iter_tolerance;
488 –
489 – };
490 –
491 –
492 – template<typename T> class NPTpr : public T{
493 –
494 – public:
495 –
496 –  NPTpr ( SimInfo *theInfo, ForceFields* the_ff);
497 –  virtual ~NPTpr() {};
498 –
499 –  virtual void integrateStep( int calcPot, int calcStress ){
500 –    calcStress = 1;
501 –    T::integrateStep( calcPot, calcStress );
502 –  }
503 –
504 –  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
505 –  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
506 –  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
507 –  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
508 –  void setChiTolerance(double tol) {chiTolerance = tol;}
509 –  void setPosIterTolerance(double tol) {posIterTolerance = tol;}
510 –
511 – protected:
512 –
513 –  virtual void  moveA( void );
514 –  virtual void moveB( void );
515 –
516 –  virtual int readyCheck();
517 –
518 –  virtual void resetIntegrator( void );
519 –
520 –  // chi and eta are the propagated degrees of freedom
521 –
522 –  double chi;
523 –  double eta[3][3];
524 –  double NkBT;
525 –
526 –  // targetTemp, targetPressure, and tauBarostat must be set.  
527 –  // One of qmass or tauThermostat must be set;
528 –
529 –  double targetTemp;
530 –  double targetPressure;
531 –  double tauThermostat;
532 –  double tauBarostat;
533 –
534 –  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
535 –  short int have_target_pressure;
536 –  double chiTolerance;
537 –  short int have_chi_tolerance;
538 –  double posIterTolerance;
539 –  short int have_pos_iter_tolerance;
540 –
541 – };
542 –
543 –
334   template<typename T> class ZConstraint : public T {
335 <  
336 <  public:
335 >
336 >  public:
337    class ForceSubtractionPolicy{
338      public:
339        ForceSubtractionPolicy(ZConstraint<T>* integrator) {zconsIntegrator = integrator;}
340  
341 <      virtual void update() = 0;    
341 >      virtual void update() = 0;
342        virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
343        virtual double getZFOfMovingMols(Atom* atom, double totalForce) = 0;
344        virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
345        virtual double getHFOfUnconsMols(Atom* atom, double totalForce) = 0;
346 <    
346 >
347     protected:
348 <     ZConstraint<T>* zconsIntegrator;;
348 >     ZConstraint<T>* zconsIntegrator;
349    };
350  
351    class PolicyByNumber : public ForceSubtractionPolicy{
352  
353      public:
354 <      PolicyByNumber(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}    
355 <      virtual void update();    
354 >      PolicyByNumber(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}
355 >      virtual void update();
356        virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
357        virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
358        virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
359        virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
360 <    
360 >
361      private:
362        int totNumOfMovingAtoms;
363    };
# Line 575 | Line 365 | template<typename T> class ZConstraint : public T {
365    class PolicyByMass : public ForceSubtractionPolicy{
366  
367      public:
368 <      PolicyByMass(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}  
369 <      
370 <      virtual void update();    
368 >      PolicyByMass(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}
369 >
370 >      virtual void update();
371        virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
372        virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
373        virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
# Line 591 | Line 381 | template<typename T> class ZConstraint : public T {
381  
382    ZConstraint( SimInfo *theInfo, ForceFields* the_ff);
383    ~ZConstraint();
384 <    
384 >
385    void setZConsTime(double time)                  {this->zconsTime = time;}
386    void getZConsTime()                             {return zconsTime;}
387 <  
387 >
388    void setIndexOfAllZConsMols(vector<int> index) {indexOfAllZConsMols = index;}
389    void getIndexOfAllZConsMols()                  {return indexOfAllZConsMols;}
390 <  
390 >
391    void setZConsOutput(const char * fileName)          {zconsOutput = fileName;}
392    string getZConsOutput()                         {return zconsOutput;}
393 <  
393 >
394    virtual void integrate();
605 –  
395  
396 +
397   #ifdef IS_MPI
398    virtual void update();                      //which is called to indicate the molecules' migration
399   #endif
400  
401 +  enum ZConsState {zcsMoving, zcsFixed};
402 +
403 +  vector<Molecule*> zconsMols;              //z-constraint molecules array
404 +  vector<ZConsState> states;                 //state of z-constraint molecules
405 +
406 +
407 +
408 +  int totNumOfUnconsAtoms;              //total number of uncontraint atoms
409 +  double totalMassOfUncons;                //total mas of unconstraint molecules
410 +
411 +
412   protected:
413  
414 <  enum ZConsState {zcsMoving, zcsFixed};  
415 <
416 <  virtual void calcForce( int calcPot, int calcStress );
414 >
415 >
416 >  virtual void calcForce( int calcPot, int calcStress );
417    virtual void thermalize(void);
418 <  
418 >
419    void zeroOutVel();
420    void doZconstraintForce();
421    void doHarmonic();
# Line 632 | Line 433 | template<typename T> class ZConstraint : public T {
433    double zconsTol;                                 //tolerance of z-contratint
434    double zForceConst;                           //base force constant term
435                                                            //which is estimate by OOPSE
436 <  
437 <  vector<Molecule*> zconsMols;              //z-constraint molecules array
438 <  vector<double> massOfZConsMols;       //mass of z-constraint molecule
436 >
437 >
438 >  vector<double> massOfZConsMols;       //mass of z-constraint molecule
439    vector<double> kz;                              //force constant array
440 <  vector<ZConsState> states;                 //state of z-constraint molecules
440 >
441    vector<double> zPos;                          //
442 <  
443 <  
442 >
443 >
444    vector<Molecule*> unconsMols;           //unconstraint molecules array
445    vector<double> massOfUnconsMols;    //mass array of unconstraint molecules
645 –  double totalMassOfUncons;                //total mas of unconstraint molecules
446  
447 +
448    vector<ZConsParaItem>* parameters; //
449 <  
449 >
450    vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels
451  
452 <  int* indexOfZConsMols;                   //index of local Z-Constraint Molecules  
452 >  int* indexOfZConsMols;                   //index of local Z-Constraint Molecules
453    double* fz;
454    double* curZPos;
654 –  
655 –  int totNumOfUnconsAtoms;              //total number of uncontraint atoms
455  
456 <  int whichDirection;                           //constraint direction
457 <  
456 >
457 >
458 >  int whichDirection;                           //constraint direction
459 >
460   private:
461 <  
461 >
462    string zconsOutput;                         //filename of zconstraint output
463    ZConsWriter* fzOut;                         //z-constraint writer
464  
465 <  double curZconsTime;                      
465 >  double curZconsTime;
466  
467    double calcMovingMolsCOMVel();
468    double calcSysCOMVel();
469    double calcTotalForce();
470 <  
470 >
471    ForceSubtractionPolicy* forcePolicy; //force subtraction policy
472    friend class ForceSubtractionPolicy;
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

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines