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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 699 by tim, Fri Aug 15 19:24:13 2003 UTC vs.
Revision 1161 by tim, Tue May 11 21:44:05 2004 UTC

# Line 4 | Line 4
4   #include <string>
5   #include <vector>
6   #include "Atom.hpp"
7 + #include "StuntDouble.hpp"
8   #include "Molecule.hpp"
9   #include "SRI.hpp"
10   #include "AbstractClasses.hpp"
# Line 20 | Line 21 | const double tol = 1.0e-6;
21   const int maxIteration = 300;
22   const double tol = 1.0e-6;
23  
23 –
24   template<typename T = BaseIntegrator> class Integrator : public T {
25  
26   public:
27    Integrator( SimInfo *theInfo, ForceFields* the_ff );
28    virtual ~Integrator();
29    void integrate( void );
30 +  virtual double  getConservedQuantity(void);
31 +  virtual string getAdditionalParameters(void);
32  
31 –
33   protected:
34 <  
34 >
35    virtual void integrateStep( int calcPot, int calcStress );
36    virtual void preMove( void );
37    virtual void moveA( void );
# Line 39 | Line 40 | template<typename T = BaseIntegrator> class Integrator
40    virtual void constrainB( void );
41    virtual int  readyCheck( void ) { return 1; }
42  
43 <  virtual void calcForce( int calcPot, int calcStress );  
43 >  virtual void resetIntegrator( void ) { }
44 >
45 >  virtual void calcForce( int calcPot, int calcStress );
46    virtual void thermalize();
47 <  
47 >
48 >  virtual bool stopIntegrator() {return false;}
49 >
50 >  virtual void rotationPropagation( StuntDouble* sd, double ji[3] );
51 >
52    void checkConstraints( void );
53 <  void rotate( int axes1, int axes2, double angle, double j[3],
54 <               double A[3][3] );
55 <              
53 >  void rotate( int axes1, int axes2, double angle, double j[3],
54 >         double A[3][3] );
55 >
56    ForceFields* myFF;
57  
58    SimInfo *info; // all the info we'll ever need
59 +  vector<StuntDouble*> integrableObjects;
60    int nAtoms;  /* the number of atoms */
61    int oldAtoms;
62    Atom **atoms; /* array of atom pointers */
# Line 56 | Line 64 | template<typename T = BaseIntegrator> class Integrator
64    int nMols;
65  
66    int isConstrained; // boolean to know whether the systems contains
67 <                     // constraints.
68 <  int nConstrained;  // counter for number of constraints
69 <  int *constrainedA; // the i of a constraint pair
70 <  int *constrainedB; // the j of a constraint pair
71 <  double *constrainedDsqr; // the square of the constraint distance
72 <  
67 >         // constraints.
68 >  int nConstrained;  // counter for number of constraints
69 >  int *constrainedA; // the i of a constraint pair
70 >  int *constrainedB; // the j of a constraint pair
71 >  double *constrainedDsqr; // the square of the constraint distance
72 >
73    int* moving; // tells whether we are moving atom i
74    int* moved;  // tells whether we have moved atom i
75 <  double* oldPos; // pre constrained positions
75 >  double* oldPos; // pre constrained positions
76  
77    short isFirst; /*boolean for the first time integrate is called */
78 <  
78 >
79    double dt;
80    double dt2;
81  
82    Thermo *tStats;
83    StatWriter*  statOut;
84    DumpWriter*  dumpOut;
85 <  
85 >
86   };
87  
88   typedef Integrator<BaseIntegrator> RealIntegrator;
89  
90 + // ansi instantiation
91 + template class Integrator<BaseIntegrator>;
92 +
93   template<typename T> class NVE : public T {
94  
95   public:
96    NVE ( SimInfo *theInfo, ForceFields* the_ff ):
97      T( theInfo, the_ff ){}
98 <  virtual ~NVE(){}  
98 >  virtual ~NVE(){}
99   };
100  
101  
# Line 93 | Line 104 | template<typename T> class NVT : public T { (public)
104   public:
105  
106    NVT ( SimInfo *theInfo, ForceFields* the_ff);
107 <  virtual ~NVT() {}
107 >  virtual ~NVT();
108  
109    void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
110    void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
111 +  void setChiTolerance(double tol) {chiTolerance = tol;}
112 +  virtual double  getConservedQuantity(void);
113 +  virtual string getAdditionalParameters(void);
114  
115   protected:
116  
# Line 105 | Line 119 | template<typename T> class NVT : public T { (public)
119  
120    virtual int readyCheck();
121  
122 +  virtual void resetIntegrator( void );
123 +
124    // chi is a propagated degree of freedom.
125  
126    double chi;
127  
128 +  //integral of chi(t)dt
129 +  double integralOfChidt;
130 +
131    // targetTemp must be set.  tauThermostat must also be set;
132  
133    double targetTemp;
134    double tauThermostat;
135 <  
135 >
136    short int have_tau_thermostat, have_target_temp;
137  
138 +  double *oldVel;
139 +  double *oldJi;
140 +
141 +  double chiTolerance;
142 +  short int have_chi_tolerance;
143 +
144   };
145  
146  
147  
148 < template<typename T> class NPTi : public T{
148 > template<typename T> class NPT : public T{
149  
150   public:
151  
152 <  NPTi ( SimInfo *theInfo, ForceFields* the_ff);
153 <  virtual ~NPTi() {};
152 >  NPT ( SimInfo *theInfo, ForceFields* the_ff);
153 >  virtual ~NPT();
154  
155    virtual void integrateStep( int calcPot, int calcStress ){
156      calcStress = 1;
157      T::integrateStep( calcPot, calcStress );
158    }
159  
160 +  virtual double getConservedQuantity(void) = 0;
161 +  virtual string getAdditionalParameters(void) = 0;
162 +  
163 +  double myTauThermo( void ) { return tauThermostat; }
164 +  double myTauBaro( void ) { return tauBarostat; }
165 +
166    void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
167    void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
168    void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
169    void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
170 +  void setChiTolerance(double tol) {chiTolerance = tol; have_chi_tolerance = 1;}
171 +  void setPosIterTolerance(double tol) {posIterTolerance = tol; have_pos_iter_tolerance = 1;}
172 +  void setEtaTolerance(double tol) {etaTolerance = tol; have_eta_tolerance = 1;}
173  
174   protected:
175  
# Line 144 | Line 178 | template<typename T> class NPTi : public T{ (protected
178  
179    virtual int readyCheck();
180  
181 +  virtual void resetIntegrator( void );
182 +
183 +  virtual void getVelScaleA( double sc[3], double vel[3] ) = 0;
184 +  virtual void getVelScaleB( double sc[3], int index ) = 0;
185 +  virtual void getPosScale(double pos[3], double COM[3],
186 +                           int index, double sc[3]) = 0;
187 +
188 +  virtual void calcVelScale( void ) = 0;
189 +
190 +  virtual bool chiConverged( void );
191 +  virtual bool etaConverged( void ) = 0;
192 +
193 +  virtual void evolveChiA( void );
194 +  virtual void evolveEtaA( void ) = 0;
195 +  virtual void evolveChiB( void );
196 +  virtual void evolveEtaB( void ) = 0;
197 +
198 +  virtual void scaleSimBox( void ) = 0;
199 +
200 +  void accIntegralOfChidt(void) { integralOfChidt += dt * chi;}
201 +
202    // chi and eta are the propagated degrees of freedom
203  
204 +  double oldChi;
205 +  double prevChi;
206    double chi;
150 –  double eta;
207    double NkBT;
208 +  double fkBT;
209  
210 <  // targetTemp, targetPressure, and tauBarostat must be set.  
210 >  double tt2, tb2;
211 >  double instaTemp, instaPress, instaVol;
212 >  double press[3][3];
213 >
214 >  int Nparticles;
215 >
216 >  double integralOfChidt;
217 >
218 >  // targetTemp, targetPressure, and tauBarostat must be set.
219    // One of qmass or tauThermostat must be set;
220  
221    double targetTemp;
# Line 161 | Line 226 | template<typename T> class NPTi : public T{ (protected
226    short int have_tau_thermostat, have_tau_barostat, have_target_temp;
227    short int have_target_pressure;
228  
229 +  double *oldPos;
230 +  double *oldVel;
231 +  double *oldJi;
232 +
233 +  double chiTolerance;
234 +  short int have_chi_tolerance;
235 +  double posIterTolerance;
236 +  short int have_pos_iter_tolerance;
237 +  double etaTolerance;
238 +  short int have_eta_tolerance;
239 +
240   };
241  
242 < template<typename T> class NPTim : public T{
242 > template<typename T> class NPTi : public T{
243  
244   public:
245 +  NPTi( SimInfo *theInfo, ForceFields* the_ff);
246 +  ~NPTi();
247  
248 <  NPTim ( SimInfo *theInfo, ForceFields* the_ff);
249 <  virtual ~NPTim() {};
248 >  virtual double getConservedQuantity(void);
249 >  virtual void resetIntegrator(void);
250 >  virtual string getAdditionalParameters(void);
251 > protected:
252  
173 –  virtual void integrateStep( int calcPot, int calcStress ){
174 –    calcStress = 1;
175 –    T::integrateStep( calcPot, calcStress );
176 –  }
253  
178 –  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
179 –  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
180 –  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
181 –  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
254  
255 < protected:
256 <
185 <  virtual void moveA( void );
186 <  virtual void moveB( void );
255 >  virtual void evolveEtaA(void);
256 >  virtual void evolveEtaB(void);
257  
258 <  virtual int readyCheck();
258 >  virtual bool etaConverged( void );
259  
260 <  Molecule* myMolecules;
191 <  Atom** myAtoms;
260 >  virtual void scaleSimBox( void );
261  
262 <  // chi and eta are the propagated degrees of freedom
262 >  virtual void getVelScaleA( double sc[3], double vel[3] );
263 >  virtual void getVelScaleB( double sc[3], int index );
264 >  virtual void getPosScale(double pos[3], double COM[3],
265 >                           int index, double sc[3]);
266  
267 <  double chi;
196 <  double eta;
197 <  double NkBT;
267 >  virtual void calcVelScale( void );
268  
269 <  // targetTemp, targetPressure, and tauBarostat must be set.  
270 <  // One of qmass or tauThermostat must be set;
201 <
202 <  double targetTemp;
203 <  double targetPressure;
204 <  double tauThermostat;
205 <  double tauBarostat;
206 <
207 <  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
208 <  short int have_target_pressure;
209 <
269 >  double eta, oldEta, prevEta;
270 >  double vScale;
271   };
272  
273   template<typename T> class NPTf : public T{
# Line 214 | Line 275 | template<typename T> class NPTf : public T{ (public)
275   public:
276  
277    NPTf ( SimInfo *theInfo, ForceFields* the_ff);
278 <  virtual ~NPTf() {};
278 >  virtual ~NPTf();
279  
280 <  virtual void integrateStep( int calcPot, int calcStress ){
281 <    calcStress = 1;
282 <    T::integrateStep( calcPot, calcStress );
222 <  }
280 >  virtual double getConservedQuantity(void);
281 >  virtual string getAdditionalParameters(void);
282 >  virtual void resetIntegrator(void);
283  
224 –  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
225 –  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
226 –  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
227 –  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
228 –
284   protected:
285  
286 <  virtual void  moveA( void );
287 <  virtual void moveB( void );
286 >  virtual void evolveEtaA(void);
287 >  virtual void evolveEtaB(void);
288  
289 <  virtual int readyCheck();
289 >  virtual bool etaConverged( void );
290  
291 <  // chi and eta are the propagated degrees of freedom
291 >  virtual void scaleSimBox( void );
292  
293 <  double chi;
294 <  double eta[3][3];
295 <  double NkBT;
293 >  virtual void getVelScaleA( double sc[3], double vel[3] );
294 >  virtual void getVelScaleB( double sc[3], int index );
295 >  virtual void getPosScale(double pos[3], double COM[3],
296 >                           int index, double sc[3]);
297  
298 <  // targetTemp, targetPressure, and tauBarostat must be set.  
243 <  // One of qmass or tauThermostat must be set;
298 >  virtual void calcVelScale( void );
299  
300 <  double targetTemp;
301 <  double targetPressure;
302 <  double tauThermostat;
303 <  double tauBarostat;
249 <
250 <  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
251 <  short int have_target_pressure;
252 <
300 >  double eta[3][3];
301 >  double oldEta[3][3];
302 >  double prevEta[3][3];
303 >  double vScale[3][3];
304   };
305  
306 < template<typename T> class NPTfm : public T{
306 > template<typename T> class NPTxyz : public T{
307  
308   public:
309  
310 <  NPTfm ( SimInfo *theInfo, ForceFields* the_ff);
311 <  virtual ~NPTfm() {};
310 >  NPTxyz ( SimInfo *theInfo, ForceFields* the_ff);
311 >  virtual ~NPTxyz();
312  
313 <  virtual void integrateStep( int calcPot, int calcStress ){
314 <    calcStress = 1;
315 <    T::integrateStep( calcPot, calcStress );
265 <  }
313 >  virtual double getConservedQuantity(void);
314 >  virtual string getAdditionalParameters(void);
315 >  virtual void resetIntegrator(void);
316  
267 –  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
268 –  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
269 –  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
270 –  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
271 –
317   protected:
318 <
319 <  virtual void  moveA( void );
320 <  virtual void moveB( void );
276 <
277 <  virtual int readyCheck();
278 <
279 <  Molecule* myMolecules;
280 <  Atom** myAtoms;
281 <
282 <  // chi and eta are the propagated degrees of freedom
283 <
284 <  double chi;
285 <  double eta[3][3];
286 <  double NkBT;
287 <
288 <  // targetTemp, targetPressure, and tauBarostat must be set.  
289 <  // One of qmass or tauThermostat must be set;
290 <
291 <  double targetTemp;
292 <  double targetPressure;
293 <  double tauThermostat;
294 <  double tauBarostat;
295 <
296 <  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
297 <  short int have_target_pressure;
298 <
299 < };
300 <
301 < template<typename T> class ZConstraint : public T {
302 <        
303 <  public:      
304 <  class ForceSubstractionPolicy{
305 <    public:
306 <      ForceSubstractionPolicy(ZConstraint<T>* integrator) {zconsIntegrator = integrator;}
318 >
319 >  virtual void evolveEtaA(void);
320 >  virtual void evolveEtaB(void);
321  
322 <                virtual void update() = 0;              
322 >  virtual bool etaConverged( void );
323 >
324 >  virtual void scaleSimBox( void );
325 >
326 >  virtual void getVelScaleA( double sc[3], double vel[3] );
327 >  virtual void getVelScaleB( double sc[3], int index );
328 >  virtual void getPosScale(double pos[3], double COM[3],
329 >                           int index, double sc[3]);
330 >
331 >  virtual void calcVelScale( void );
332 >
333 >  double eta[3][3];
334 >  double oldEta[3][3];
335 >  double prevEta[3][3];
336 >  double vScale[3][3];
337 > };
338 >
339 >
340 > template<typename T> class ZConstraint : public T {
341 >
342 >  public:
343 >  class ForceSubtractionPolicy{
344 >    public:
345 >      ForceSubtractionPolicy(ZConstraint<T>* integrator) {zconsIntegrator = integrator;}
346 >
347 >      virtual void update() = 0;
348        virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
349        virtual double getZFOfMovingMols(Atom* atom, double totalForce) = 0;
350 <           virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
351 <                virtual double getHFOfUnconsMols(Atom* atom, double totalForce) = 0;
352 <                
353 <         protected:
354 <           ZConstraint<T>* zconsIntegrator;;
350 >      virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
351 >      virtual double getHFOfUnconsMols(Atom* atom, double totalForce) = 0;
352 >
353 >   protected:
354 >     ZConstraint<T>* zconsIntegrator;
355    };
356  
357 <  class PolicyByNumber : ForceSubstractionPolicy{
357 >  class PolicyByNumber : public ForceSubtractionPolicy{
358 >
359      public:
360 <                PolicyByNumber(ZConstraint<T>* integrator) :ForceSubstractionPolicy(integrator) {}              
361 <                virtual void update();          
360 >      PolicyByNumber(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}
361 >      virtual void update();
362        virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
363        virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
364 <           virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
365 <                virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
366 <                
364 >      virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
365 >      virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
366 >
367      private:
368 <                int totNumOfMovingAtoms;
368 >      int totNumOfMovingAtoms;
369    };
370  
371 <  class PolicyByMass :ForceSubstractionPolicy{
371 >  class PolicyByMass : public ForceSubtractionPolicy{
372 >
373      public:
374 <      PolicyByMass(ZConstraint<T>* integrator) :ForceSubstractionPolicy(integrator) {}  
375 <                        
376 <                virtual void update();          
374 >      PolicyByMass(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}
375 >
376 >      virtual void update();
377        virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
378        virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
379 <           virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
380 <                virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
379 >      virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
380 >      virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
381  
382 <         private:
383 <           double totMassOfMovingAtoms;
382 >   private:
383 >     double totMassOfMovingAtoms;
384    };
385  
386   public:
387  
388    ZConstraint( SimInfo *theInfo, ForceFields* the_ff);
389    ~ZConstraint();
390 <    
390 >
391    void setZConsTime(double time)                  {this->zconsTime = time;}
392    void getZConsTime()                             {return zconsTime;}
393 <  
394 <  void setIndexOfAllZConsMols(vector<int> index)  {indexOfAllZConsMols = index;}
395 <  void getIndexOfAllZConsMols()                   {return indexOfAllZConsMols;}
396 <  
397 <  void setZConsOutput(const char * fileName)      {zconsOutput = fileName;}
393 >
394 >  void setIndexOfAllZConsMols(vector<int> index) {indexOfAllZConsMols = index;}
395 >  void getIndexOfAllZConsMols()                  {return indexOfAllZConsMols;}
396 >
397 >  void setZConsOutput(const char * fileName)          {zconsOutput = fileName;}
398    string getZConsOutput()                         {return zconsOutput;}
399 <  
399 >
400    virtual void integrate();
360 –  
401  
402 +
403   #ifdef IS_MPI
404 <  virtual void update(); //which is called to indicate the molecules' migration
404 >  virtual void update();                      //which is called to indicate the molecules' migration
405   #endif
406  
407 +  enum ZConsState {zcsMoving, zcsFixed};
408 +
409 +  vector<Molecule*> zconsMols;              //z-constraint molecules array
410 +  vector<ZConsState> states;                 //state of z-constraint molecules
411 +
412 +
413 +
414 +  int totNumOfUnconsAtoms;              //total number of uncontraint atoms
415 +  double totalMassOfUncons;                //total mas of unconstraint molecules
416 +
417 +
418   protected:
419  
368 –  enum ZConsState {zcsMoving, zcsFixed};
420  
421  
422 <
372 <  virtual void calcForce( int calcPot, int calcStress );
422 >  virtual void calcForce( int calcPot, int calcStress );
423    virtual void thermalize(void);
424 <  
424 >
425    void zeroOutVel();
426    void doZconstraintForce();
427 <  void doHarmonic();
427 >  void doHarmonic(vector<double>& resPos);
428    bool checkZConsState();
429  
430    bool haveFixedZMols();
# Line 385 | Line 435 | template<typename T> class ZConstraint : public T { (p
435    int isZConstraintMol(Molecule* mol);
436  
437  
438 <  double zconsTime;
439 <  double zconsTol;
440 <  double zForceConst;
441 <  
392 <  vector<Molecule*> zconsMols;
393 <  vector<double> massOfZConsMols;
394 <  vector<double> kz;
395 <  vector<ZConsState> states;
396 <  vector<double> zPos;
397 <  
398 <  
399 <  vector<Molecule*> unconsMols;
400 <  vector<double> massOfUnconsMols;
401 <  double totalMassOfUncons;
438 >  double zconsTime;                              //sample time
439 >  double zconsTol;                                 //tolerance of z-contratint
440 >  double zForceConst;                           //base force constant term
441 >                                                          //which is estimate by OOPSE
442  
443 <  vector<ZConsParaItem>* parameters;
444 <  
443 >
444 >  vector<double> massOfZConsMols;       //mass of z-constraint molecule
445 >  vector<double> kz;                              //force constant array
446 >
447 >  vector<double> zPos;                          //
448 >
449 >
450 >  vector<Molecule*> unconsMols;           //unconstraint molecules array
451 >  vector<double> massOfUnconsMols;    //mass array of unconstraint molecules
452 >
453 >
454 >  vector<ZConsParaItem>* parameters; //
455 >
456    vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels
457  
458 <  int* indexOfZConsMols;                   //index of local Z-Constraint Molecules  
459 <  double* fz;
460 <  double* curZPos;
410 <  
411 <  int totNumOfUnconsAtoms;
458 >  vector<int> indexOfZConsMols;                   //index of local Z-Constraint Molecules
459 >  vector<double> fz;
460 >  vector<double> curZPos;
461  
462 <  int whichDirection;                           //constraint direction
462 >  bool usingSMD;
463 >  vector<double> prevCantPos;
464 >  vector<double> cantPos;
465 >  vector<double> cantVel;
466 >
467 >  double zconsFixTime;  
468 >  double zconsGap;
469 >  bool hasZConsGap;
470 >  vector<double> endFixTime;
471    
472 +  int whichDirection;                           //constraint direction
473 +
474   private:
416 –  
417 –  string zconsOutput;
418 –  ZConsWriter* fzOut;
475  
476 +  string zconsOutput;                         //filename of zconstraint output
477 +  ZConsWriter* fzOut;                         //z-constraint writer
478 +
479    double curZconsTime;
480  
481    double calcMovingMolsCOMVel();
482    double calcSysCOMVel();
483    double calcTotalForce();
484 <        
485 <  ForceSubstractionPolicy* forcePolicy;
486 <  friend class ForceSubstractionPolicy;
484 >  void updateZPos();
485 >  void updateCantPos();
486 >  
487 >  ForceSubtractionPolicy* forcePolicy; //force subtraction policy
488 >  friend class ForceSubtractionPolicy;
489  
490   };
491  
492 + /*
493 + template<typename T> class SingleZConstrain : public T{
494 +
495 +
496 + };
497 + */
498 +
499 + template<typename T> class NonEquMD : public T {
500 +  public:
501 +    
502 +
503 +
504 + };
505 +
506 +
507 + //
508 + template<typename T> class SingleZConstraint : public T{
509 +  public:
510 +    SingleZConstraint(SimInfo *theInfo, ForceFields* the_ff);
511 +    ~SingleZConstraint();
512 +    
513 +    bool stopIntegrator();
514 +    
515 +  protected:
516 +    
517 + };
518 +
519 + //Steered Molecular Dynamics, curret implement only support one steered molecule
520 + template<typename T> class SMD : public T{
521 +  public:
522 +    SMD( SimInfo *theInfo, ForceFields* the_ff);
523 +    ~SMD();
524 +  
525 +    virtual void integrate();
526 +    virtual void calcForce( int calcPot, int calcStress );  
527 +    bool stopIntegrator();
528 +  private:
529 +    
530 + };
531 +
532 + //By using state pattern, Coordinate Drive is responsible for switching back and forth between
533 + //Driven Molecular Dynamics and ZConstraint Method.
534 + template<typename T> class CoordinateDriver : public T {
535 +  public:
536 +    typedef T ParentIntegrator;
537 +
538 +    CoordinateDriver(SimInfo*, ForceFields*, BaseIntegrator*, BaseIntegrator*);
539 +    ~CoordinateDriver();
540 +    
541 +    virtual void integrate();
542 +
543 +  private:    
544 +    BaseIntegrator* zconsIntegrator;
545 +    BaseIntegrator* drivenIntegrator;
546 +    
547 + };
548 +
549   #endif

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