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 693 by tim, Wed Aug 13 19:21:53 2003 UTC vs.
Revision 1330 by gezelter, Fri Jul 16 16:29:44 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  
25 <
25 > class VelVerletConsFramework;
26   template<typename T = BaseIntegrator> class Integrator : public T {
27  
28   public:
29    Integrator( SimInfo *theInfo, ForceFields* the_ff );
30    virtual ~Integrator();
31    void integrate( void );
32 +  virtual double  getConservedQuantity(void);
33 +  virtual string getAdditionalParameters(void);
34  
31 –
35   protected:
36 <  
36 >
37    virtual void integrateStep( int calcPot, int calcStress );
38 <  virtual void preMove( void );
38 >  //virtual void preMove( void );
39    virtual void moveA( void );
40    virtual void moveB( void );
41 <  virtual void constrainA( void );
42 <  virtual void constrainB( void );
41 >  //virtual void constrainA( void );
42 >  //virtual void constrainB( void );
43    virtual int  readyCheck( void ) { return 1; }
44  
45 <  virtual void calcForce( int calcPot, int calcStress );  
45 >  virtual void resetIntegrator( void ) { }
46 >
47 >  virtual void calcForce( int calcPot, int calcStress );
48    virtual void thermalize();
49 <  
50 <  void checkConstraints( void );
51 <  void rotate( int axes1, int axes2, double angle, double j[3],
52 <               double A[3][3] );
53 <              
49 >
50 >  virtual bool stopIntegrator() {return false;}
51 >
52 >  virtual void rotationPropagation( StuntDouble* sd, double ji[3] );
53 >
54 >  //void checkConstraints( void );
55 >  void rotate( int axes1, int axes2, double angle, double j[3],
56 >         double A[3][3] );
57 >
58    ForceFields* myFF;
59  
60    SimInfo *info; // all the info we'll ever need
61 +  vector<StuntDouble*> integrableObjects;
62    int nAtoms;  /* the number of atoms */
63    int oldAtoms;
64    Atom **atoms; /* array of atom pointers */
65    Molecule* molecules;
66    int nMols;
67  
68 <  int isConstrained; // boolean to know whether the systems contains
59 <                     // constraints.
60 <  int nConstrained;  // counter for number of constraints
61 <  int *constrainedA; // the i of a constraint pair
62 <  int *constrainedB; // the j of a constraint pair
63 <  double *constrainedDsqr; // the square of the constraint distance
64 <  
65 <  int* moving; // tells whether we are moving atom i
66 <  int* moved;  // tells whether we have moved atom i
67 <  double* oldPos; // pre constrained positions
68 >  VelVerletConsFramework* consFramework;
69  
70 +  //int isConstrained; // boolean to know whether the systems contains constraints.
71 +  //int nConstrained;  // counter for number of constraints
72 +  //int *constrainedA; // the i of a constraint pair
73 +  //int *constrainedB; // the j of a constraint pair
74 +  //double *constrainedDsqr; // the square of the constraint distance
75 +
76 +  //int* moving; // tells whether we are moving atom i
77 +  //int* moved;  // tells whether we have moved atom i
78 +  //double* oldPos; // pre constrained positions
79 +
80    short isFirst; /*boolean for the first time integrate is called */
81 <  
81 >
82    double dt;
83    double dt2;
84  
85    Thermo *tStats;
86    StatWriter*  statOut;
87    DumpWriter*  dumpOut;
88 <  
88 >
89   };
90  
91   typedef Integrator<BaseIntegrator> RealIntegrator;
92  
93 + // ansi instantiation
94 + // template class Integrator<BaseIntegrator>;
95 +
96 +
97   template<typename T> class NVE : public T {
98  
99   public:
100    NVE ( SimInfo *theInfo, ForceFields* the_ff ):
101      T( theInfo, the_ff ){}
102 <  virtual ~NVE(){}  
102 >  virtual ~NVE(){}
103   };
104  
105  
# Line 93 | Line 108 | template<typename T> class NVT : public T { (public)
108   public:
109  
110    NVT ( SimInfo *theInfo, ForceFields* the_ff);
111 <  virtual ~NVT() {}
111 >  virtual ~NVT();
112  
113    void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
114    void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
115 +  void setChiTolerance(double tol) {chiTolerance = tol;}
116 +  virtual double  getConservedQuantity(void);
117 +  virtual string getAdditionalParameters(void);
118  
119   protected:
120  
# Line 105 | Line 123 | template<typename T> class NVT : public T { (public)
123  
124    virtual int readyCheck();
125  
126 +  virtual void resetIntegrator( void );
127 +
128    // chi is a propagated degree of freedom.
129  
130    double chi;
131  
132 +  //integral of chi(t)dt
133 +  double integralOfChidt;
134 +
135    // targetTemp must be set.  tauThermostat must also be set;
136  
137    double targetTemp;
138    double tauThermostat;
139 <  
139 >
140    short int have_tau_thermostat, have_target_temp;
141  
142 +  double *oldVel;
143 +  double *oldJi;
144 +
145 +  double chiTolerance;
146 +  short int have_chi_tolerance;
147 +
148   };
149  
150  
151  
152 < template<typename T> class NPTi : public T{
152 > template<typename T> class NPT : public T{
153  
154   public:
155  
156 <  NPTi ( SimInfo *theInfo, ForceFields* the_ff);
157 <  virtual ~NPTi() {};
156 >  NPT ( SimInfo *theInfo, ForceFields* the_ff);
157 >  virtual ~NPT();
158  
159    virtual void integrateStep( int calcPot, int calcStress ){
160      calcStress = 1;
161      T::integrateStep( calcPot, calcStress );
162    }
163  
164 +  virtual double getConservedQuantity(void) = 0;
165 +  virtual string getAdditionalParameters(void) = 0;
166 +  
167 +  double myTauThermo( void ) { return tauThermostat; }
168 +  double myTauBaro( void ) { return tauBarostat; }
169 +
170    void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
171    void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
172    void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
173    void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
174 +  void setChiTolerance(double tol) {chiTolerance = tol; have_chi_tolerance = 1;}
175 +  void setPosIterTolerance(double tol) {posIterTolerance = tol; have_pos_iter_tolerance = 1;}
176 +  void setEtaTolerance(double tol) {etaTolerance = tol; have_eta_tolerance = 1;}
177  
178   protected:
179  
# Line 144 | Line 182 | template<typename T> class NPTi : public T{ (protected
182  
183    virtual int readyCheck();
184  
185 <  // chi and eta are the propagated degrees of freedom
185 >  virtual void resetIntegrator( void );
186  
187 <  double chi;
188 <  double eta;
189 <  double NkBT;
187 >  virtual void getVelScaleA( double sc[3], double vel[3] ) = 0;
188 >  virtual void getVelScaleB( double sc[3], int index ) = 0;
189 >  virtual void getPosScale(double pos[3], double COM[3],
190 >                           int index, double sc[3]) = 0;
191  
192 <  // targetTemp, targetPressure, and tauBarostat must be set.  
154 <  // One of qmass or tauThermostat must be set;
192 >  virtual void calcVelScale( void ) = 0;
193  
194 <  double targetTemp;
195 <  double targetPressure;
158 <  double tauThermostat;
159 <  double tauBarostat;
194 >  virtual bool chiConverged( void );
195 >  virtual bool etaConverged( void ) = 0;
196  
197 <  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
198 <  short int have_target_pressure;
197 >  virtual void evolveChiA( void );
198 >  virtual void evolveEtaA( void ) = 0;
199 >  virtual void evolveChiB( void );
200 >  virtual void evolveEtaB( void ) = 0;
201  
202 < };
202 >  virtual void scaleSimBox( void ) = 0;
203  
204 < template<typename T> class NPTim : public T{
167 <
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;}
204 >  void accIntegralOfChidt(void) { integralOfChidt += dt * chi;}
205  
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 –
206    // chi and eta are the propagated degrees of freedom
207  
208 +  double oldChi;
209 +  double prevChi;
210    double chi;
196 –  double eta;
211    double NkBT;
212 +  double fkBT;
213  
214 <  // targetTemp, targetPressure, and tauBarostat must be set.  
214 >  double tt2, tb2;
215 >  double instaTemp, instaPress, instaVol;
216 >  double press[3][3];
217 >
218 >  int Nparticles;
219 >
220 >  double integralOfChidt;
221 >
222 >  // targetTemp, targetPressure, and tauBarostat must be set.
223    // One of qmass or tauThermostat must be set;
224  
225    double targetTemp;
# Line 207 | Line 230 | template<typename T> class NPTim : public T{ (protecte
230    short int have_tau_thermostat, have_tau_barostat, have_target_temp;
231    short int have_target_pressure;
232  
233 +  double *oldPos;
234 +  double *oldVel;
235 +  double *oldJi;
236 +
237 +  double chiTolerance;
238 +  short int have_chi_tolerance;
239 +  double posIterTolerance;
240 +  short int have_pos_iter_tolerance;
241 +  double etaTolerance;
242 +  short int have_eta_tolerance;
243 +
244   };
245  
246 < template<typename T> class NPTf : public T{
246 > template<typename T> class NPTi : public T{
247  
248   public:
249 +  NPTi( SimInfo *theInfo, ForceFields* the_ff);
250 +  ~NPTi();
251  
252 <  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
253 <  virtual ~NPTf() {};
252 >  virtual double getConservedQuantity(void);
253 >  virtual void resetIntegrator(void);
254 >  virtual string getAdditionalParameters(void);
255 > protected:
256  
219 –  virtual void integrateStep( int calcPot, int calcStress ){
220 –    calcStress = 1;
221 –    T::integrateStep( calcPot, calcStress );
222 –  }
257  
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;}
258  
259 < protected:
259 >  virtual void evolveEtaA(void);
260 >  virtual void evolveEtaB(void);
261  
262 <  virtual void  moveA( void );
232 <  virtual void moveB( void );
262 >  virtual bool etaConverged( void );
263  
264 <  virtual int readyCheck();
264 >  virtual void scaleSimBox( void );
265  
266 <  // chi and eta are the propagated degrees of freedom
266 >  virtual void getVelScaleA( double sc[3], double vel[3] );
267 >  virtual void getVelScaleB( double sc[3], int index );
268 >  virtual void getPosScale(double pos[3], double COM[3],
269 >                           int index, double sc[3]);
270  
271 <  double chi;
239 <  double eta[3][3];
240 <  double NkBT;
271 >  virtual void calcVelScale( void );
272  
273 <  // targetTemp, targetPressure, and tauBarostat must be set.  
274 <  // One of qmass or tauThermostat must be set;
273 >  double eta, oldEta, prevEta;
274 >  double vScale;
275 > };
276  
277 <  double targetTemp;
246 <  double targetPressure;
247 <  double tauThermostat;
248 <  double tauBarostat;
277 > template<typename T> class NPTf : public T{
278  
279 <  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
251 <  short int have_target_pressure;
279 > public:
280  
281 +  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
282 +  virtual ~NPTf();
283 +
284 +  virtual double getConservedQuantity(void);
285 +  virtual string getAdditionalParameters(void);
286 +  virtual void resetIntegrator(void);
287 +
288 + protected:
289 +
290 +  virtual void evolveEtaA(void);
291 +  virtual void evolveEtaB(void);
292 +
293 +  virtual bool etaConverged( void );
294 +
295 +  virtual void scaleSimBox( void );
296 +
297 +  virtual void getVelScaleA( double sc[3], double vel[3] );
298 +  virtual void getVelScaleB( double sc[3], int index );
299 +  virtual void getPosScale(double pos[3], double COM[3],
300 +                           int index, double sc[3]);
301 +
302 +  virtual void calcVelScale( void );
303 +
304 +  double eta[3][3];
305 +  double oldEta[3][3];
306 +  double prevEta[3][3];
307 +  double vScale[3][3];
308   };
309  
310 < template<typename T> class NPTfm : public T{
310 > template<typename T> class NPTxyz : public T{
311  
312   public:
313  
314 <  NPTfm ( SimInfo *theInfo, ForceFields* the_ff);
315 <  virtual ~NPTfm() {};
314 >  NPTxyz ( SimInfo *theInfo, ForceFields* the_ff);
315 >  virtual ~NPTxyz();
316  
317 <  virtual void integrateStep( int calcPot, int calcStress ){
318 <    calcStress = 1;
319 <    T::integrateStep( calcPot, calcStress );
265 <  }
266 <
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;}
317 >  virtual double getConservedQuantity(void);
318 >  virtual string getAdditionalParameters(void);
319 >  virtual void resetIntegrator(void);
320  
321   protected:
322  
323 <  virtual void  moveA( void );
324 <  virtual void moveB( void );
323 >  virtual void evolveEtaA(void);
324 >  virtual void evolveEtaB(void);
325  
326 <  virtual int readyCheck();
326 >  virtual bool etaConverged( void );
327  
328 <  Molecule* myMolecules;
280 <  Atom** myAtoms;
328 >  virtual void scaleSimBox( void );
329  
330 <  // chi and eta are the propagated degrees of freedom
330 >  virtual void getVelScaleA( double sc[3], double vel[3] );
331 >  virtual void getVelScaleB( double sc[3], int index );
332 >  virtual void getPosScale(double pos[3], double COM[3],
333 >                           int index, double sc[3]);
334  
335 <  double chi;
335 >  virtual void calcVelScale( void );
336 >
337    double eta[3][3];
338 <  double NkBT;
338 >  double oldEta[3][3];
339 >  double prevEta[3][3];
340 >  double vScale[3][3];
341 > };
342  
288 –  // targetTemp, targetPressure, and tauBarostat must be set.  
289 –  // One of qmass or tauThermostat must be set;
343  
344 <  double targetTemp;
292 <  double targetPressure;
293 <  double tauThermostat;
294 <  double tauBarostat;
344 > template<typename T> class ZConstraint : public T {
345  
346 <  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
347 <  short int have_target_pressure;
346 >  public:
347 >  class ForceSubtractionPolicy{
348 >    public:
349 >      ForceSubtractionPolicy(ZConstraint<T>* integrator) {zconsIntegrator = integrator;}
350  
351 < };
351 >      virtual void update() = 0;
352 >      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
353 >      virtual double getZFOfMovingMols(Atom* atom, double totalForce) = 0;
354 >      virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
355 >      virtual double getHFOfUnconsMols(Atom* atom, double totalForce) = 0;
356  
357 < template<typename T> class ZConstraint : public T {
357 >   protected:
358 >     ZConstraint<T>* zconsIntegrator;
359 >  };
360  
361 +  class PolicyByNumber : public ForceSubtractionPolicy{
362 +
363 +    public:
364 +      PolicyByNumber(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}
365 +      virtual void update();
366 +      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
367 +      virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
368 +      virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
369 +      virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
370 +
371 +    private:
372 +      int totNumOfMovingAtoms;
373 +  };
374 +
375 +  class PolicyByMass : public ForceSubtractionPolicy{
376 +
377 +    public:
378 +      PolicyByMass(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}
379 +
380 +      virtual void update();
381 +      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
382 +      virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
383 +      virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
384 +      virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
385 +
386 +   private:
387 +     double totMassOfMovingAtoms;
388 +  };
389 +
390   public:
391  
392    ZConstraint( SimInfo *theInfo, ForceFields* the_ff);
393    ~ZConstraint();
394 <    
394 >
395    void setZConsTime(double time)                  {this->zconsTime = time;}
396    void getZConsTime()                             {return zconsTime;}
397 <  
398 <  void setIndexOfAllZConsMols(vector<int> index)  {indexOfAllZConsMols = index;}
399 <  void getIndexOfAllZConsMols()                   {return indexOfAllZConsMols;}
400 <  
401 <  void setZConsOutput(const char * fileName)      {zconsOutput = fileName;}
397 >
398 >  void setIndexOfAllZConsMols(vector<int> index) {indexOfAllZConsMols = index;}
399 >  void getIndexOfAllZConsMols()                  {return indexOfAllZConsMols;}
400 >
401 >  void setZConsOutput(const char * fileName)          {zconsOutput = fileName;}
402    string getZConsOutput()                         {return zconsOutput;}
403 <  
403 >
404    virtual void integrate();
318 –  
405  
406 +
407   #ifdef IS_MPI
408 <  virtual void update(); //which is called to indicate the molecules' migration
408 >  virtual void update();                      //which is called to indicate the molecules' migration
409   #endif
410  
411 +  enum ZConsState {zcsMoving, zcsFixed};
412 +
413 +  vector<Molecule*> zconsMols;              //z-constraint molecules array
414 +  vector<ZConsState> states;                 //state of z-constraint molecules
415 +
416 +
417 +
418 +  int totNumOfUnconsAtoms;              //total number of uncontraint atoms
419 +  double totalMassOfUncons;                //total mas of unconstraint molecules
420 +
421 +
422   protected:
423  
326 –  enum ZConsState {zcsMoving, zcsFixed};
424  
425  
426 <
330 <  virtual void calcForce( int calcPot, int calcStress );
426 >  virtual void calcForce( int calcPot, int calcStress );
427    virtual void thermalize(void);
428 <  
428 >
429    void zeroOutVel();
430    void doZconstraintForce();
431 <  void doHarmonic();
431 >  void doHarmonic(vector<double>& resPos);
432    bool checkZConsState();
433  
434    bool haveFixedZMols();
# Line 343 | Line 439 | template<typename T> class ZConstraint : public T { (p
439    int isZConstraintMol(Molecule* mol);
440  
441  
442 <  double zconsTime;
443 <  double zconsTol;
444 <  double zForceConst;
445 <  
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;
442 >  double zconsTime;                              //sample time
443 >  double zconsTol;                                 //tolerance of z-contratint
444 >  double zForceConst;                           //base force constant term
445 >                                                          //which is estimate by OOPSE
446  
447 <  vector<ZConsParaItem>* parameters;
448 <  
447 >
448 >  vector<double> massOfZConsMols;       //mass of z-constraint molecule
449 >  vector<double> kz;                              //force constant array
450 >
451 >  vector<double> zPos;                          //
452 >
453 >
454 >  vector<Molecule*> unconsMols;           //unconstraint molecules array
455 >  vector<double> massOfUnconsMols;    //mass array of unconstraint molecules
456 >
457 >
458 >  vector<ZConsParaItem>* parameters; //
459 >
460    vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels
461  
462 <  int* indexOfZConsMols;                   //index of local Z-Constraint Molecules  
463 <  double* fz;
464 <  
368 <  int totNumOfUnconsAtoms;
462 >  vector<int> indexOfZConsMols;                   //index of local Z-Constraint Molecules
463 >  vector<double> fz;
464 >  vector<double> curZPos;
465  
466 <  int whichDirection;                           //constraint direction
466 >  bool usingSMD;
467 >  vector<double> prevCantPos;
468 >  vector<double> cantPos;
469 >  vector<double> cantVel;
470 >
471 >  double zconsFixTime;  
472 >  double zconsGap;
473 >  bool hasZConsGap;
474 >  vector<double> endFixTime;
475    
476 +  int whichDirection;                           //constraint direction
477 +
478   private:
373 –  
374 –  string zconsOutput;
375 –  ZConsWriter* fzOut;
479  
480 <  double calcCOMVel();
481 <  double calcCOMVel2();
480 >  string zconsOutput;                         //filename of zconstraint output
481 >  ZConsWriter* fzOut;                         //z-constraint writer
482  
483 +  double curZconsTime;
484 +
485 +  double calcMovingMolsCOMVel();
486 +  double calcSysCOMVel();
487 +  double calcTotalForce();
488 +  void updateZPos();
489 +  void updateCantPos();
490 +  
491 +  ForceSubtractionPolicy* forcePolicy; //force subtraction policy
492 +  friend class ForceSubtractionPolicy;
493 +
494   };
495  
496 +
497 + //Sympletic quaternion Scheme Integrator
498 + //Reference:
499 + // T.F. Miller, M. Eleftheriou, P. Pattnaik, A. Ndirango, D. Newns and G.J. Martyna
500 + //Symplectic quaternion Scheme for biophysical molecular dynamics
501 + //116(20), 8649, J. Chem. Phys. (2002)
502 + template<typename T> class SQSIntegrator : public T{
503 +  public:
504 +    virtual void moveA();
505 +    virtual void moveB();
506 +  protected:
507 +    void freeRotor();
508 +    void rotate(int k, double dt);
509 +    
510 + };
511   #endif

Diff Legend

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