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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 682 by tim, Tue Aug 12 17:51:33 2003 UTC vs.
Revision 1180 by chrisfen, Thu May 20 20:24:07 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 12 | Line 13
13   #include "Thermo.hpp"
14   #include "ReadWrite.hpp"
15   #include "ZConsWriter.hpp"
16 + #include "Restraints.hpp"
17  
18   using namespace std;
19   const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K
# Line 20 | Line 22 | const double tol = 1.0e-6;
22   const int maxIteration = 300;
23   const double tol = 1.0e-6;
24  
23 –
25   template<typename T = BaseIntegrator> class Integrator : public T {
26  
27   public:
28    Integrator( SimInfo *theInfo, ForceFields* the_ff );
29    virtual ~Integrator();
30    void integrate( void );
31 +  virtual double  getConservedQuantity(void);
32 +  virtual string getAdditionalParameters(void);
33  
31 –
34   protected:
35 <  
35 >
36    virtual void integrateStep( int calcPot, int calcStress );
37    virtual void preMove( void );
38    virtual void moveA( void );
# Line 39 | Line 41 | template<typename T = BaseIntegrator> class Integrator
41    virtual void constrainB( void );
42    virtual int  readyCheck( void ) { return 1; }
43  
44 <  virtual void calcForce( int calcPot, int calcStress );  
44 >  virtual void resetIntegrator( void ) { }
45 >
46 >  virtual void calcForce( int calcPot, int calcStress );
47    virtual void thermalize();
48 <  
48 >
49 >  virtual bool stopIntegrator() {return false;}
50 >
51 >  virtual void rotationPropagation( StuntDouble* sd, double ji[3] );
52 >
53    void checkConstraints( void );
54 <  void rotate( int axes1, int axes2, double angle, double j[3],
55 <               double A[3][3] );
56 <              
54 >  void rotate( int axes1, int axes2, double angle, double j[3],
55 >         double A[3][3] );
56 >
57    ForceFields* myFF;
58  
59    SimInfo *info; // all the info we'll ever need
60 +  vector<StuntDouble*> integrableObjects;
61    int nAtoms;  /* the number of atoms */
62    int oldAtoms;
63    Atom **atoms; /* array of atom pointers */
# Line 56 | Line 65 | template<typename T = BaseIntegrator> class Integrator
65    int nMols;
66  
67    int isConstrained; // boolean to know whether the systems contains
68 <                     // constraints.
69 <  int nConstrained;  // counter for number of constraints
70 <  int *constrainedA; // the i of a constraint pair
71 <  int *constrainedB; // the j of a constraint pair
72 <  double *constrainedDsqr; // the square of the constraint distance
73 <  
68 >         // constraints.
69 >  int nConstrained;  // counter for number of constraints
70 >  int *constrainedA; // the i of a constraint pair
71 >  int *constrainedB; // the j of a constraint pair
72 >  double *constrainedDsqr; // the square of the constraint distance
73 >
74    int* moving; // tells whether we are moving atom i
75    int* moved;  // tells whether we have moved atom i
76 <  double* oldPos; // pre constrained positions
76 >  double* oldPos; // pre constrained positions
77  
78    short isFirst; /*boolean for the first time integrate is called */
79 <  
79 >
80    double dt;
81    double dt2;
82  
83    Thermo *tStats;
84    StatWriter*  statOut;
85    DumpWriter*  dumpOut;
86 <  
86 >
87 >  int i; // just an int
88   };
89  
90   typedef Integrator<BaseIntegrator> RealIntegrator;
91  
92 + // ansi instantiation
93 + template class Integrator<BaseIntegrator>;
94 +
95   template<typename T> class NVE : public T {
96  
97   public:
98    NVE ( SimInfo *theInfo, ForceFields* the_ff ):
99      T( theInfo, the_ff ){}
100 <  virtual ~NVE(){}  
100 >  virtual ~NVE(){}
101   };
102  
103  
# Line 93 | Line 106 | template<typename T> class NVT : public T { (public)
106   public:
107  
108    NVT ( SimInfo *theInfo, ForceFields* the_ff);
109 <  virtual ~NVT() {}
109 >  virtual ~NVT();
110  
111    void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
112    void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
113 +  void setChiTolerance(double tol) {chiTolerance = tol;}
114 +  virtual double  getConservedQuantity(void);
115 +  virtual string getAdditionalParameters(void);
116  
117   protected:
118  
# Line 105 | Line 121 | template<typename T> class NVT : public T { (public)
121  
122    virtual int readyCheck();
123  
124 +  virtual void resetIntegrator( void );
125 +
126    // chi is a propagated degree of freedom.
127  
128    double chi;
129  
130 +  //integral of chi(t)dt
131 +  double integralOfChidt;
132 +
133    // targetTemp must be set.  tauThermostat must also be set;
134  
135    double targetTemp;
136    double tauThermostat;
137 <  
137 >
138    short int have_tau_thermostat, have_target_temp;
139  
140 +  double *oldVel;
141 +  double *oldJi;
142 +
143 +  double chiTolerance;
144 +  short int have_chi_tolerance;
145 +
146   };
147  
148  
149  
150 < template<typename T> class NPTi : public T{
150 > template<typename T> class NPT : public T{
151  
152   public:
153  
154 <  NPTi ( SimInfo *theInfo, ForceFields* the_ff);
155 <  virtual ~NPTi() {};
154 >  NPT ( SimInfo *theInfo, ForceFields* the_ff);
155 >  virtual ~NPT();
156  
157    virtual void integrateStep( int calcPot, int calcStress ){
158      calcStress = 1;
159      T::integrateStep( calcPot, calcStress );
160    }
161  
162 +  virtual double getConservedQuantity(void) = 0;
163 +  virtual string getAdditionalParameters(void) = 0;
164 +  
165 +  double myTauThermo( void ) { return tauThermostat; }
166 +  double myTauBaro( void ) { return tauBarostat; }
167 +
168    void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
169    void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
170    void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
171    void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
172 +  void setChiTolerance(double tol) {chiTolerance = tol; have_chi_tolerance = 1;}
173 +  void setPosIterTolerance(double tol) {posIterTolerance = tol; have_pos_iter_tolerance = 1;}
174 +  void setEtaTolerance(double tol) {etaTolerance = tol; have_eta_tolerance = 1;}
175  
176   protected:
177  
# Line 144 | Line 180 | template<typename T> class NPTi : public T{ (protected
180  
181    virtual int readyCheck();
182  
183 <  // chi and eta are the propagated degrees of freedom
183 >  virtual void resetIntegrator( void );
184  
185 <  double chi;
186 <  double eta;
187 <  double NkBT;
185 >  virtual void getVelScaleA( double sc[3], double vel[3] ) = 0;
186 >  virtual void getVelScaleB( double sc[3], int index ) = 0;
187 >  virtual void getPosScale(double pos[3], double COM[3],
188 >                           int index, double sc[3]) = 0;
189  
190 <  // targetTemp, targetPressure, and tauBarostat must be set.  
154 <  // One of qmass or tauThermostat must be set;
190 >  virtual void calcVelScale( void ) = 0;
191  
192 <  double targetTemp;
193 <  double targetPressure;
158 <  double tauThermostat;
159 <  double tauBarostat;
192 >  virtual bool chiConverged( void );
193 >  virtual bool etaConverged( void ) = 0;
194  
195 <  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
196 <  short int have_target_pressure;
195 >  virtual void evolveChiA( void );
196 >  virtual void evolveEtaA( void ) = 0;
197 >  virtual void evolveChiB( void );
198 >  virtual void evolveEtaB( void ) = 0;
199  
200 < };
200 >  virtual void scaleSimBox( void ) = 0;
201  
202 < template<typename T> class NPTim : public T{
202 >  void accIntegralOfChidt(void) { integralOfChidt += dt * chi;}
203  
168 – public:
169 –
170 –  NPTim ( SimInfo *theInfo, ForceFields* the_ff);
171 –  virtual ~NPTim() {};
172 –
173 –  virtual void integrateStep( int calcPot, int calcStress ){
174 –    calcStress = 1;
175 –    T::integrateStep( calcPot, calcStress );
176 –  }
177 –
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;}
182 –
183 – protected:
184 –
185 –  virtual void moveA( void );
186 –  virtual void moveB( void );
187 –
188 –  virtual int readyCheck();
189 –
190 –  Molecule* myMolecules;
191 –  Atom** myAtoms;
192 –
204    // chi and eta are the propagated degrees of freedom
205  
206 +  double oldChi;
207 +  double prevChi;
208    double chi;
196 –  double eta;
209    double NkBT;
210 +  double fkBT;
211  
212 <  // targetTemp, targetPressure, and tauBarostat must be set.  
212 >  double tt2, tb2;
213 >  double instaTemp, instaPress, instaVol;
214 >  double press[3][3];
215 >
216 >  int Nparticles;
217 >
218 >  double integralOfChidt;
219 >
220 >  // targetTemp, targetPressure, and tauBarostat must be set.
221    // One of qmass or tauThermostat must be set;
222  
223    double targetTemp;
# Line 207 | Line 228 | template<typename T> class NPTim : public T{ (protecte
228    short int have_tau_thermostat, have_tau_barostat, have_target_temp;
229    short int have_target_pressure;
230  
231 +  double *oldPos;
232 +  double *oldVel;
233 +  double *oldJi;
234 +
235 +  double chiTolerance;
236 +  short int have_chi_tolerance;
237 +  double posIterTolerance;
238 +  short int have_pos_iter_tolerance;
239 +  double etaTolerance;
240 +  short int have_eta_tolerance;
241 +
242   };
243  
244 < template<typename T> class NPTf : public T{
244 > template<typename T> class NPTi : public T{
245  
246   public:
247 +  NPTi( SimInfo *theInfo, ForceFields* the_ff);
248 +  ~NPTi();
249  
250 <  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
251 <  virtual ~NPTf() {};
250 >  virtual double getConservedQuantity(void);
251 >  virtual void resetIntegrator(void);
252 >  virtual string getAdditionalParameters(void);
253 > protected:
254  
219 –  virtual void integrateStep( int calcPot, int calcStress ){
220 –    calcStress = 1;
221 –    T::integrateStep( calcPot, calcStress );
222 –  }
255  
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;}
256  
257 < protected:
257 >  virtual void evolveEtaA(void);
258 >  virtual void evolveEtaB(void);
259  
260 <  virtual void  moveA( void );
232 <  virtual void moveB( void );
260 >  virtual bool etaConverged( void );
261  
262 <  virtual int readyCheck();
262 >  virtual void scaleSimBox( void );
263  
264 <  // chi and eta are the propagated degrees of freedom
264 >  virtual void getVelScaleA( double sc[3], double vel[3] );
265 >  virtual void getVelScaleB( double sc[3], int index );
266 >  virtual void getPosScale(double pos[3], double COM[3],
267 >                           int index, double sc[3]);
268  
269 <  double chi;
239 <  double eta[3][3];
240 <  double NkBT;
269 >  virtual void calcVelScale( void );
270  
271 <  // targetTemp, targetPressure, and tauBarostat must be set.  
272 <  // One of qmass or tauThermostat must be set;
271 >  double eta, oldEta, prevEta;
272 >  double vScale;
273 > };
274  
275 <  double targetTemp;
246 <  double targetPressure;
247 <  double tauThermostat;
248 <  double tauBarostat;
275 > template<typename T> class NPTf : public T{
276  
277 <  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
251 <  short int have_target_pressure;
277 > public:
278  
279 +  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
280 +  virtual ~NPTf();
281 +
282 +  virtual double getConservedQuantity(void);
283 +  virtual string getAdditionalParameters(void);
284 +  virtual void resetIntegrator(void);
285 +
286 + protected:
287 +
288 +  virtual void evolveEtaA(void);
289 +  virtual void evolveEtaB(void);
290 +
291 +  virtual bool etaConverged( void );
292 +
293 +  virtual void scaleSimBox( void );
294 +
295 +  virtual void getVelScaleA( double sc[3], double vel[3] );
296 +  virtual void getVelScaleB( double sc[3], int index );
297 +  virtual void getPosScale(double pos[3], double COM[3],
298 +                           int index, double sc[3]);
299 +
300 +  virtual void calcVelScale( void );
301 +
302 +  double eta[3][3];
303 +  double oldEta[3][3];
304 +  double prevEta[3][3];
305 +  double vScale[3][3];
306   };
307  
308 < template<typename T> class NPTfm : public T{
308 > template<typename T> class NPTxyz : public T{
309  
310   public:
311  
312 <  NPTfm ( SimInfo *theInfo, ForceFields* the_ff);
313 <  virtual ~NPTfm() {};
312 >  NPTxyz ( SimInfo *theInfo, ForceFields* the_ff);
313 >  virtual ~NPTxyz();
314  
315 <  virtual void integrateStep( int calcPot, int calcStress ){
316 <    calcStress = 1;
317 <    T::integrateStep( calcPot, calcStress );
265 <  }
315 >  virtual double getConservedQuantity(void);
316 >  virtual string getAdditionalParameters(void);
317 >  virtual void resetIntegrator(void);
318  
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 –
319   protected:
320  
321 <  virtual void  moveA( void );
322 <  virtual void moveB( void );
321 >  virtual void evolveEtaA(void);
322 >  virtual void evolveEtaB(void);
323  
324 <  virtual int readyCheck();
324 >  virtual bool etaConverged( void );
325  
326 <  Molecule* myMolecules;
280 <  Atom** myAtoms;
326 >  virtual void scaleSimBox( void );
327  
328 <  // chi and eta are the propagated degrees of freedom
328 >  virtual void getVelScaleA( double sc[3], double vel[3] );
329 >  virtual void getVelScaleB( double sc[3], int index );
330 >  virtual void getPosScale(double pos[3], double COM[3],
331 >                           int index, double sc[3]);
332  
333 <  double chi;
333 >  virtual void calcVelScale( void );
334 >
335    double eta[3][3];
336 <  double NkBT;
336 >  double oldEta[3][3];
337 >  double prevEta[3][3];
338 >  double vScale[3][3];
339 > };
340  
288 –  // targetTemp, targetPressure, and tauBarostat must be set.  
289 –  // One of qmass or tauThermostat must be set;
341  
342 <  double targetTemp;
292 <  double targetPressure;
293 <  double tauThermostat;
294 <  double tauBarostat;
342 > template<typename T> class ZConstraint : public T {
343  
344 <  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
345 <  short int have_target_pressure;
344 >  public:
345 >  class ForceSubtractionPolicy{
346 >    public:
347 >      ForceSubtractionPolicy(ZConstraint<T>* integrator) {zconsIntegrator = integrator;}
348  
349 < };
349 >      virtual void update() = 0;
350 >      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
351 >      virtual double getZFOfMovingMols(Atom* atom, double totalForce) = 0;
352 >      virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
353 >      virtual double getHFOfUnconsMols(Atom* atom, double totalForce) = 0;
354  
355 < template<typename T> class ZConstraint : public T {
355 >   protected:
356 >     ZConstraint<T>* zconsIntegrator;
357 >  };
358  
359 +  class PolicyByNumber : public ForceSubtractionPolicy{
360 +
361 +    public:
362 +      PolicyByNumber(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}
363 +      virtual void update();
364 +      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
365 +      virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
366 +      virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
367 +      virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
368 +
369 +    private:
370 +      int totNumOfMovingAtoms;
371 +  };
372 +
373 +  class PolicyByMass : public ForceSubtractionPolicy{
374 +
375 +    public:
376 +      PolicyByMass(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}
377 +
378 +      virtual void update();
379 +      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
380 +      virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
381 +      virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
382 +      virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
383 +
384 +   private:
385 +     double totMassOfMovingAtoms;
386 +  };
387 +
388   public:
389  
390    ZConstraint( SimInfo *theInfo, ForceFields* the_ff);
391    ~ZConstraint();
392 <    
392 >
393    void setZConsTime(double time)                  {this->zconsTime = time;}
394    void getZConsTime()                             {return zconsTime;}
395 <  
396 <  void setIndexOfAllZConsMols(vector<int> index)  {indexOfAllZConsMols = index;}
397 <  void getIndexOfAllZConsMols()                   {return indexOfAllZConsMols;}
398 <  
399 <  void setZConsOutput(const char * fileName)      {zconsOutput = fileName;}
395 >
396 >  void setIndexOfAllZConsMols(vector<int> index) {indexOfAllZConsMols = index;}
397 >  void getIndexOfAllZConsMols()                  {return indexOfAllZConsMols;}
398 >
399 >  void setZConsOutput(const char * fileName)          {zconsOutput = fileName;}
400    string getZConsOutput()                         {return zconsOutput;}
401 <  
401 >
402    virtual void integrate();
318 –  
403  
404 +
405   #ifdef IS_MPI
406 <  virtual void update(); //which is called to indicate the molecules' migration
406 >  virtual void update();                      //which is called to indicate the molecules' migration
407   #endif
408  
409 +  enum ZConsState {zcsMoving, zcsFixed};
410 +
411 +  vector<Molecule*> zconsMols;              //z-constraint molecules array
412 +  vector<ZConsState> states;                 //state of z-constraint molecules
413 +
414 +
415 +
416 +  int totNumOfUnconsAtoms;              //total number of uncontraint atoms
417 +  double totalMassOfUncons;                //total mas of unconstraint molecules
418 +
419 +
420   protected:
421  
326 –  enum ZConsState {zcsMoving, zcsFixed};
422  
423  
424 <
330 <  virtual void calcForce( int calcPot, int calcStress );
424 >  virtual void calcForce( int calcPot, int calcStress );
425    virtual void thermalize(void);
426 <  
426 >
427    void zeroOutVel();
428    void doZconstraintForce();
429 <  void doHarmonic();
429 >  void doHarmonic(vector<double>& resPos);
430    bool checkZConsState();
431  
432    bool haveFixedZMols();
# Line 343 | Line 437 | template<typename T> class ZConstraint : public T { (p
437    int isZConstraintMol(Molecule* mol);
438  
439  
440 <  double zconsTime;
441 <  double zconsTol;
442 <  double zForceConst;
443 <  
350 <  vector<Molecule*> zconsMols;
351 <  vector<double> massOfZConsMols;
352 <  vector<double> kz;
353 <  vector<ZConsState> states;
354 <  vector<double> zPos;
355 <  
356 <  
357 <  vector<Molecule*> unconsMols;
358 <  vector<double> massOfUnconsMols;
359 <  double totalMassOfUncons;
440 >  double zconsTime;                              //sample time
441 >  double zconsTol;                                 //tolerance of z-contratint
442 >  double zForceConst;                           //base force constant term
443 >                                                          //which is estimate by OOPSE
444  
445 <  vector<ZConsParaItem>* parameters;
446 <  
445 >
446 >  vector<double> massOfZConsMols;       //mass of z-constraint molecule
447 >  vector<double> kz;                              //force constant array
448 >
449 >  vector<double> zPos;                          //
450 >
451 >
452 >  vector<Molecule*> unconsMols;           //unconstraint molecules array
453 >  vector<double> massOfUnconsMols;    //mass array of unconstraint molecules
454 >
455 >
456 >  vector<ZConsParaItem>* parameters; //
457 >
458    vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels
459  
460 <  int* indexOfZConsMols;                   //index of local Z-Constraint Molecules  
461 <  double* fz;
462 <  
368 <  int totNumOfUnconsAtoms;
460 >  vector<int> indexOfZConsMols;                   //index of local Z-Constraint Molecules
461 >  vector<double> fz;
462 >  vector<double> curZPos;
463  
464 <  int whichDirection;                           //constraint direction
464 >  bool usingSMD;
465 >  vector<double> prevCantPos;
466 >  vector<double> cantPos;
467 >  vector<double> cantVel;
468 >
469 >  double zconsFixTime;  
470 >  double zconsGap;
471 >  bool hasZConsGap;
472 >  vector<double> endFixTime;
473    
474 +  int whichDirection;                           //constraint direction
475 +
476   private:
477 +
478 +  string zconsOutput;                         //filename of zconstraint output
479 +  ZConsWriter* fzOut;                         //z-constraint writer
480 +
481 +  double curZconsTime;
482 +
483 +  double calcMovingMolsCOMVel();
484 +  double calcSysCOMVel();
485 +  double calcTotalForce();
486 +  void updateZPos();
487 +  void updateCantPos();
488    
489 <  string zconsOutput;
490 <  ZConsWriter* fzOut;
489 >  ForceSubtractionPolicy* forcePolicy; //force subtraction policy
490 >  friend class ForceSubtractionPolicy;
491  
492 + };
493  
494 + /*
495 + template<typename T> class SingleZConstrain : public T{
496 +
497 +
498   };
499 + */
500  
501 + template<typename T> class NonEquMD : public T {
502 +  public:
503 +    
504 +
505 +
506 + };
507 +
508 +
509 + //
510 + template<typename T> class SingleZConstraint : public T{
511 +  public:
512 +    SingleZConstraint(SimInfo *theInfo, ForceFields* the_ff);
513 +    ~SingleZConstraint();
514 +    
515 +    bool stopIntegrator();
516 +    
517 +  protected:
518 +    
519 + };
520 +
521 + //Steered Molecular Dynamics, curret implement only support one steered molecule
522 + template<typename T> class SMD : public T{
523 +  public:
524 +    SMD( SimInfo *theInfo, ForceFields* the_ff);
525 +    ~SMD();
526 +  
527 +    virtual void integrate();
528 +    virtual void calcForce( int calcPot, int calcStress );  
529 +    bool stopIntegrator();
530 +  private:
531 +    
532 + };
533 +
534 + //By using state pattern, Coordinate Drive is responsible for switching back and forth between
535 + //Driven Molecular Dynamics and ZConstraint Method.
536 + template<typename T> class CoordinateDriver : public T {
537 +  public:
538 +    typedef T ParentIntegrator;
539 +
540 +    CoordinateDriver(SimInfo*, ForceFields*, BaseIntegrator*, BaseIntegrator*);
541 +    ~CoordinateDriver();
542 +    
543 +    virtual void integrate();
544 +
545 +  private:    
546 +    BaseIntegrator* zconsIntegrator;
547 +    BaseIntegrator* drivenIntegrator;
548 +    
549 + };
550 +
551   #endif

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