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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 559 by mmeineke, Thu Jun 19 22:02:44 2003 UTC vs.
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC

# Line 1 | Line 1
1   #ifndef _INTEGRATOR_H_
2   #define _INTEGRATOR_H_
3  
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"
11   #include "SimInfo.hpp"
12   #include "ForceFields.hpp"
13   #include "Thermo.hpp"
14   #include "ReadWrite.hpp"
15 + #include "ZConsWriter.hpp"
16  
17 < class Integrator : public BaseIntegrator {
17 > using namespace std;
18 > const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K
19 > const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
20 > const double p_convert = 1.63882576e8; //converts amu*fs^-2*Ang^-1 -> atm
21 > const int maxIteration = 300;
22 > const double tol = 1.0e-6;
23  
24 + template<typename T = BaseIntegrator> class Integrator : public T {
25 +
26   public:
27 <  Integrator( SimInfo &theInfo, ForceFields* the_ff );
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  
19 –
33   protected:
34  
22 –  
35    virtual void integrateStep( int calcPot, int calcStress );
36    virtual void preMove( void );
37    virtual void moveA( void );
# Line 27 | Line 39 | class Integrator : public BaseIntegrator { (protected)
39    virtual void constrainA( void );
40    virtual void constrainB( void );
41    virtual int  readyCheck( void ) { return 1; }
30 –  
31 –  void checkConstraints( void );
32 –  void rotate( int axes1, int axes2, double angle, double j[3],
33 –               double A[3][3] );
42  
43 +  virtual void resetIntegrator( void ) { }
44  
45 +  virtual void calcForce( int calcPot, int calcStress );
46 +  virtual void thermalize();
47 +
48 +  virtual void rotationPropagation( StuntDouble* sd, double ji[3] );
49 +
50 +  void checkConstraints( void );
51 +  void rotate( int axes1, int axes2, double angle, double j[3],
52 +         double A[3][3] );
53 +
54    ForceFields* myFF;
55  
56    SimInfo *info; // all the info we'll ever need
57 +  vector<StuntDouble*> integrableObjects;
58    int nAtoms;  /* the number of atoms */
59    int oldAtoms;
60    Atom **atoms; /* array of atom pointers */
# Line 43 | Line 62 | class Integrator : public BaseIntegrator { (protected)
62    int nMols;
63  
64    int isConstrained; // boolean to know whether the systems contains
65 <                     // constraints.
66 <  int nConstrained;  // counter for number of constraints
67 <  int *constrainedA; // the i of a constraint pair
68 <  int *constrainedB; // the j of a constraint pair
69 <  double *constrainedDsqr; // the square of the constraint distance
70 <  
65 >         // constraints.
66 >  int nConstrained;  // counter for number of constraints
67 >  int *constrainedA; // the i of a constraint pair
68 >  int *constrainedB; // the j of a constraint pair
69 >  double *constrainedDsqr; // the square of the constraint distance
70 >
71    int* moving; // tells whether we are moving atom i
72    int* moved;  // tells whether we have moved atom i
73 <  double* prePos; // pre constrained positions
73 >  double* oldPos; // pre constrained positions
74  
75    short isFirst; /*boolean for the first time integrate is called */
76 <  
76 >
77    double dt;
78    double dt2;
60 –  const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
79  
62 –  const int maxIteration = 300;
63 –  const double tol = 1.0e-6;
64 –
65 –  
66 –  double* pos;
67 –  double* vel;
68 –  double* frc;
69 –  double* trq;
70 –  double* Amat;
71 –  
72 –
73 –
80    Thermo *tStats;
81    StatWriter*  statOut;
82    DumpWriter*  dumpOut;
83 <  
83 >
84   };
85  
86 < class NVE : public Integrator{
86 > typedef Integrator<BaseIntegrator> RealIntegrator;
87  
88 <  NVE ( void ):
89 <    Integrator( theInfo, the_ff ){}
88 > template<typename T> class NVE : public T {
89 >
90 > public:
91 >  NVE ( SimInfo *theInfo, ForceFields* the_ff ):
92 >    T( theInfo, the_ff ){}
93    virtual ~NVE(){}
94 + };
95  
96 +
97 + template<typename T> class NVT : public T {
98 +
99 + public:
100 +
101 +  NVT ( SimInfo *theInfo, ForceFields* the_ff);
102 +  virtual ~NVT();
103 +
104 +  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
105 +  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
106 +  void setChiTolerance(double tol) {chiTolerance = tol;}
107 +  virtual double  getConservedQuantity(void);
108 +  virtual string getAdditionalParameters(void);
109 +
110 + protected:
111 +
112 +  virtual void moveA( void );
113 +  virtual void moveB( void );
114 +
115 +  virtual int readyCheck();
116 +
117 +  virtual void resetIntegrator( void );
118 +
119 +  // chi is a propagated degree of freedom.
120 +
121 +  double chi;
122 +
123 +  //integral of chi(t)dt
124 +  double integralOfChidt;
125 +
126 +  // targetTemp must be set.  tauThermostat must also be set;
127 +
128 +  double targetTemp;
129 +  double tauThermostat;
130 +
131 +  short int have_tau_thermostat, have_target_temp;
132 +
133 +  double *oldVel;
134 +  double *oldJi;
135 +
136 +  double chiTolerance;
137 +  short int have_chi_tolerance;
138 +
139 + };
140 +
141 +
142 +
143 + template<typename T> class NPT : public T{
144 +
145 + public:
146 +
147 +  NPT ( SimInfo *theInfo, ForceFields* the_ff);
148 +  virtual ~NPT();
149 +
150 +  virtual void integrateStep( int calcPot, int calcStress ){
151 +    calcStress = 1;
152 +    T::integrateStep( calcPot, calcStress );
153 +  }
154 +
155 +  virtual double getConservedQuantity(void) = 0;
156 +  virtual string getAdditionalParameters(void) = 0;
157    
158 +  double myTauThermo( void ) { return tauThermostat; }
159 +  double myTauBaro( void ) { return tauBarostat; }
160  
161 +  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
162 +  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
163 +  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
164 +  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
165 +  void setChiTolerance(double tol) {chiTolerance = tol; have_chi_tolerance = 1;}
166 +  void setPosIterTolerance(double tol) {posIterTolerance = tol; have_pos_iter_tolerance = 1;}
167 +  void setEtaTolerance(double tol) {etaTolerance = tol; have_eta_tolerance = 1;}
168 +
169 + protected:
170 +
171 +  virtual void  moveA( void );
172 +  virtual void moveB( void );
173 +
174 +  virtual int readyCheck();
175 +
176 +  virtual void resetIntegrator( void );
177 +
178 +  virtual void getVelScaleA( double sc[3], double vel[3] ) = 0;
179 +  virtual void getVelScaleB( double sc[3], int index ) = 0;
180 +  virtual void getPosScale(double pos[3], double COM[3],
181 +                           int index, double sc[3]) = 0;
182 +
183 +  virtual void calcVelScale( void ) = 0;
184 +
185 +  virtual bool chiConverged( void );
186 +  virtual bool etaConverged( void ) = 0;
187 +
188 +  virtual void evolveChiA( void );
189 +  virtual void evolveEtaA( void ) = 0;
190 +  virtual void evolveChiB( void );
191 +  virtual void evolveEtaB( void ) = 0;
192 +
193 +  virtual void scaleSimBox( void ) = 0;
194 +
195 +  void accIntegralOfChidt(void) { integralOfChidt += dt * chi;}
196 +
197 +  // chi and eta are the propagated degrees of freedom
198 +
199 +  double oldChi;
200 +  double prevChi;
201 +  double chi;
202 +  double NkBT;
203 +  double fkBT;
204 +
205 +  double tt2, tb2;
206 +  double instaTemp, instaPress, instaVol;
207 +  double press[3][3];
208 +
209 +  int Nparticles;
210 +
211 +  double integralOfChidt;
212 +
213 +  // targetTemp, targetPressure, and tauBarostat must be set.
214 +  // One of qmass or tauThermostat must be set;
215 +
216 +  double targetTemp;
217 +  double targetPressure;
218 +  double tauThermostat;
219 +  double tauBarostat;
220 +
221 +  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
222 +  short int have_target_pressure;
223 +
224 +  double *oldPos;
225 +  double *oldVel;
226 +  double *oldJi;
227 +
228 +  double chiTolerance;
229 +  short int have_chi_tolerance;
230 +  double posIterTolerance;
231 +  short int have_pos_iter_tolerance;
232 +  double etaTolerance;
233 +  short int have_eta_tolerance;
234 +
235   };
236  
237 < class NVT : public Integrator{
237 > template<typename T> class NPTi : public T{
238  
239 <  NVT ( SimInfo &theInfo, ForceFields* the_ff ) :
240 <    Integrator( theInfo, the_ff );
241 <  virtual ~NVT();
239 > public:
240 >  NPTi( SimInfo *theInfo, ForceFields* the_ff);
241 >  ~NPTi();
242  
243 +  virtual double getConservedQuantity(void);
244 +  virtual void resetIntegrator(void);
245 +  virtual string getAdditionalParameters(void);
246   protected:
247 <  virtual moveA( void );
248 <  virtual moveB( void );
247 >
248 >
249 >
250 >  virtual void evolveEtaA(void);
251 >  virtual void evolveEtaB(void);
252 >
253 >  virtual bool etaConverged( void );
254 >
255 >  virtual void scaleSimBox( void );
256 >
257 >  virtual void getVelScaleA( double sc[3], double vel[3] );
258 >  virtual void getVelScaleB( double sc[3], int index );
259 >  virtual void getPosScale(double pos[3], double COM[3],
260 >                           int index, double sc[3]);
261  
262 +  virtual void calcVelScale( void );
263 +
264 +  double eta, oldEta, prevEta;
265 +  double vScale;
266   };
267  
268 + template<typename T> class NPTf : public T{
269 +
270 + public:
271 +
272 +  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
273 +  virtual ~NPTf();
274 +
275 +  virtual double getConservedQuantity(void);
276 +  virtual string getAdditionalParameters(void);
277 +  virtual void resetIntegrator(void);
278 +
279 + protected:
280 +
281 +  virtual void evolveEtaA(void);
282 +  virtual void evolveEtaB(void);
283 +
284 +  virtual bool etaConverged( void );
285 +
286 +  virtual void scaleSimBox( void );
287 +
288 +  virtual void getVelScaleA( double sc[3], double vel[3] );
289 +  virtual void getVelScaleB( double sc[3], int index );
290 +  virtual void getPosScale(double pos[3], double COM[3],
291 +                           int index, double sc[3]);
292 +
293 +  virtual void calcVelScale( void );
294 +
295 +  double eta[3][3];
296 +  double oldEta[3][3];
297 +  double prevEta[3][3];
298 +  double vScale[3][3];
299 + };
300 +
301 + template<typename T> class NPTxyz : public T{
302 +
303 + public:
304 +
305 +  NPTxyz ( SimInfo *theInfo, ForceFields* the_ff);
306 +  virtual ~NPTxyz();
307 +
308 +  virtual double getConservedQuantity(void);
309 +  virtual string getAdditionalParameters(void);
310 +  virtual void resetIntegrator(void);
311 +
312 + protected:
313 +
314 +  virtual void evolveEtaA(void);
315 +  virtual void evolveEtaB(void);
316 +
317 +  virtual bool etaConverged( void );
318 +
319 +  virtual void scaleSimBox( void );
320 +
321 +  virtual void getVelScaleA( double sc[3], double vel[3] );
322 +  virtual void getVelScaleB( double sc[3], int index );
323 +  virtual void getPosScale(double pos[3], double COM[3],
324 +                           int index, double sc[3]);
325 +
326 +  virtual void calcVelScale( void );
327 +
328 +  double eta[3][3];
329 +  double oldEta[3][3];
330 +  double prevEta[3][3];
331 +  double vScale[3][3];
332 + };
333 +
334 +
335 + template<typename T> class ZConstraint : public T {
336 +
337 +  public:
338 +  class ForceSubtractionPolicy{
339 +    public:
340 +      ForceSubtractionPolicy(ZConstraint<T>* integrator) {zconsIntegrator = integrator;}
341 +
342 +      virtual void update() = 0;
343 +      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
344 +      virtual double getZFOfMovingMols(Atom* atom, double totalForce) = 0;
345 +      virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
346 +      virtual double getHFOfUnconsMols(Atom* atom, double totalForce) = 0;
347 +
348 +   protected:
349 +     ZConstraint<T>* zconsIntegrator;
350 +  };
351 +
352 +  class PolicyByNumber : public ForceSubtractionPolicy{
353 +
354 +    public:
355 +      PolicyByNumber(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}
356 +      virtual void update();
357 +      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
358 +      virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
359 +      virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
360 +      virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
361 +
362 +    private:
363 +      int totNumOfMovingAtoms;
364 +  };
365 +
366 +  class PolicyByMass : public ForceSubtractionPolicy{
367 +
368 +    public:
369 +      PolicyByMass(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}
370 +
371 +      virtual void update();
372 +      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
373 +      virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
374 +      virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
375 +      virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
376 +
377 +   private:
378 +     double totMassOfMovingAtoms;
379 +  };
380 +
381 + public:
382 +
383 +  ZConstraint( SimInfo *theInfo, ForceFields* the_ff);
384 +  ~ZConstraint();
385 +
386 +  void setZConsTime(double time)                  {this->zconsTime = time;}
387 +  void getZConsTime()                             {return zconsTime;}
388 +
389 +  void setIndexOfAllZConsMols(vector<int> index) {indexOfAllZConsMols = index;}
390 +  void getIndexOfAllZConsMols()                  {return indexOfAllZConsMols;}
391 +
392 +  void setZConsOutput(const char * fileName)          {zconsOutput = fileName;}
393 +  string getZConsOutput()                         {return zconsOutput;}
394 +
395 +  virtual void integrate();
396 +
397 +
398 + #ifdef IS_MPI
399 +  virtual void update();                      //which is called to indicate the molecules' migration
400 + #endif
401 +
402 +  enum ZConsState {zcsMoving, zcsFixed};
403 +
404 +  vector<Molecule*> zconsMols;              //z-constraint molecules array
405 +  vector<ZConsState> states;                 //state of z-constraint molecules
406 +
407 +
408 +
409 +  int totNumOfUnconsAtoms;              //total number of uncontraint atoms
410 +  double totalMassOfUncons;                //total mas of unconstraint molecules
411 +
412 +
413 + protected:
414 +
415 +
416 +
417 +  virtual void calcForce( int calcPot, int calcStress );
418 +  virtual void thermalize(void);
419 +
420 +  void zeroOutVel();
421 +  void doZconstraintForce();
422 +  void doHarmonic(vector<double>& resPos);
423 +  bool checkZConsState();
424 +
425 +  bool haveFixedZMols();
426 +  bool haveMovingZMols();
427 +
428 +  double calcZSys();
429 +
430 +  int isZConstraintMol(Molecule* mol);
431 +
432 +
433 +  double zconsTime;                              //sample time
434 +  double zconsTol;                                 //tolerance of z-contratint
435 +  double zForceConst;                           //base force constant term
436 +                                                          //which is estimate by OOPSE
437 +
438 +
439 +  vector<double> massOfZConsMols;       //mass of z-constraint molecule
440 +  vector<double> kz;                              //force constant array
441 +
442 +  vector<double> zPos;                          //
443 +
444 +
445 +  vector<Molecule*> unconsMols;           //unconstraint molecules array
446 +  vector<double> massOfUnconsMols;    //mass array of unconstraint molecules
447 +
448 +
449 +  vector<ZConsParaItem>* parameters; //
450 +
451 +  vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels
452 +
453 +  vector<int> indexOfZConsMols;                   //index of local Z-Constraint Molecules
454 +  vector<double> fz;
455 +  vector<double> curZPos;
456 +
457 +  bool usingSMD;
458 +  vector<double> cantPos;
459 +  vector<double> cantVel;
460 +
461 +  double zconsFixTime;  
462 +  double zconsGap;
463 +  bool hasZConsGap;
464 +  vector<double> endFixTime;
465    
466 +  int whichDirection;                           //constraint direction
467  
468 + private:
469  
470 +  string zconsOutput;                         //filename of zconstraint output
471 +  ZConsWriter* fzOut;                         //z-constraint writer
472 +
473 +  double curZconsTime;
474 +
475 +  double calcMovingMolsCOMVel();
476 +  double calcSysCOMVel();
477 +  double calcTotalForce();
478 +  void updateZPos();
479 +  void updateCantPos();
480 +  
481 +  ForceSubtractionPolicy* forcePolicy; //force subtraction policy
482 +  friend class ForceSubtractionPolicy;
483 +
484 + };
485 +
486 + /*
487 + //Steered Molecular Dynamics
488 + template<typename T> class SMD : public T{
489 +  public:
490 +    SMD( SimInfo *theInfo, ForceFields* the_ff);
491 +    ~SMD();
492 +  
493 +   virtual void integrate();
494 +  virtual void calcForce( int calcPot, int calcStress );  
495 + };
496 + */
497   #endif

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