src/integrators/Integrator.hpp

#ifndef _INTEGRATOR_H_
#define _INTEGRATOR_H_

#include <string>
#include <vector>
#include "Atom.hpp"
#include "StuntDouble.hpp"
#include "Molecule.hpp"
#include "SRI.hpp"
#include "AbstractClasses.hpp"
#include "SimInfo.hpp"
#include "ForceFields.hpp"
#include "Thermo.hpp"
#include "ReadWrite.hpp"
#include "ZConsWriter.hpp"
#include "Restraints.hpp"

using namespace std;
const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K
const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
const double p_convert = 1.63882576e8; //converts amu*fs^-2*Ang^-1 -> atm
const int maxIteration = 300;
const double tol = 1.0e-6;

class VelVerletConsFramework;
template<typename T = BaseIntegrator> class Integrator : public T {

public:
  Integrator( SimInfo *theInfo, ForceFields* the_ff );
  virtual ~Integrator();
  void integrate( void );
  virtual double  getConservedQuantity(void);
  virtual string getAdditionalParameters(void);

protected:

  virtual void integrateStep( int calcPot, int calcStress );
  virtual void preMove( void );
  virtual void moveA( void );
  virtual void moveB( void );
  virtual void constrainA( void );
  virtual void constrainB( void );
  virtual int  readyCheck( void ) { return 1; }

  virtual void resetIntegrator( void ) { }

  virtual void calcForce( int calcPot, int calcStress );
  virtual void thermalize();

  virtual bool stopIntegrator() {return false;}

  virtual void rotationPropagation( StuntDouble* sd, double ji[3] );

  void checkConstraints( void );
  void rotate( int axes1, int axes2, double angle, double j[3],
         double A[3][3] );

  ForceFields* myFF;

  SimInfo *info; // all the info we'll ever need
  vector<StuntDouble*> integrableObjects;
  int nAtoms;  /* the number of atoms */
  int oldAtoms;
  Atom **atoms; /* array of atom pointers */
  Molecule* molecules;
  int nMols;


  int isConstrained; // boolean to know whether the systems contains constraints.
  int nConstrained;  // counter for number of constraints
  int *constrainedA; // the i of a constraint pair
  int *constrainedB; // the j of a constraint pair
  double *constrainedDsqr; // the square of the constraint distance

  int* moving; // tells whether we are moving atom i
  int* moved;  // tells whether we have moved atom i
  double* oldPos; // pre constrained positions

  short isFirst; /*boolean for the first time integrate is called */

  double dt;
  double dt2;

  Thermo *tStats;
  StatWriter*  statOut;
  DumpWriter*  dumpOut;

};

typedef Integrator<BaseIntegrator> RealIntegrator;

// ansi instantiation
// template class Integrator<BaseIntegrator>;


template<typename T> class NVE : public T {

public:
  NVE ( SimInfo *theInfo, ForceFields* the_ff ):
    T( theInfo, the_ff ){}
  virtual ~NVE(){}
};


template<typename T> class NVT : public T {

public:

  NVT ( SimInfo *theInfo, ForceFields* the_ff);
  virtual ~NVT();

  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
  void setChiTolerance(double tol) {chiTolerance = tol;}
  virtual double  getConservedQuantity(void);
  virtual string getAdditionalParameters(void);

protected:

  virtual void moveA( void );
  virtual void moveB( void );

  virtual int readyCheck();

  virtual void resetIntegrator( void );

  // chi is a propagated degree of freedom.

  double chi;

  //integral of chi(t)dt
  double integralOfChidt;

  // targetTemp must be set.  tauThermostat must also be set;

  double targetTemp;
  double tauThermostat;

  short int have_tau_thermostat, have_target_temp;

  double *oldVel;
  double *oldJi;

  double chiTolerance;
  short int have_chi_tolerance;

};


template<typename T> class NPT : public T{

public:

  NPT ( SimInfo *theInfo, ForceFields* the_ff);
  virtual ~NPT();

  virtual void integrateStep( int calcPot, int calcStress ){
    calcStress = 1;
    T::integrateStep( calcPot, calcStress );
  }

  virtual double getConservedQuantity(void) = 0;
  virtual string getAdditionalParameters(void) = 0;
  
  double myTauThermo( void ) { return tauThermostat; }
  double myTauBaro( void ) { return tauBarostat; }

  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
  void setChiTolerance(double tol) {chiTolerance = tol; have_chi_tolerance = 1;}
  void setPosIterTolerance(double tol) {posIterTolerance = tol; have_pos_iter_tolerance = 1;}
  void setEtaTolerance(double tol) {etaTolerance = tol; have_eta_tolerance = 1;}

protected:

  virtual void  moveA( void );
  virtual void moveB( void );

  virtual int readyCheck();

  virtual void resetIntegrator( void );

  virtual void getVelScaleA( double sc[3], double vel[3] ) = 0;
  virtual void getVelScaleB( double sc[3], int index ) = 0;
  virtual void getPosScale(double pos[3], double COM[3],
                           int index, double sc[3]) = 0;

  virtual void calcVelScale( void ) = 0;

  virtual bool chiConverged( void );
  virtual bool etaConverged( void ) = 0;

  virtual void evolveChiA( void );
  virtual void evolveEtaA( void ) = 0;
  virtual void evolveChiB( void );
  virtual void evolveEtaB( void ) = 0;

  virtual void scaleSimBox( void ) = 0;

  void accIntegralOfChidt(void) { integralOfChidt += dt * chi;}

  // chi and eta are the propagated degrees of freedom

  double oldChi;
  double prevChi;
  double chi;
  double NkBT;
  double fkBT;

  double tt2, tb2;
  double instaTemp, instaPress, instaVol;
  double press[3][3];

  int Nparticles;

  double integralOfChidt;

  // targetTemp, targetPressure, and tauBarostat must be set.
  // One of qmass or tauThermostat must be set;

  double targetTemp;
  double targetPressure;
  double tauThermostat;
  double tauBarostat;

  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
  short int have_target_pressure;

  double *oldPos;
  double *oldVel;
  double *oldJi;

  double chiTolerance;
  short int have_chi_tolerance;
  double posIterTolerance;
  short int have_pos_iter_tolerance;
  double etaTolerance;
  short int have_eta_tolerance;

};

template<typename T> class NPTi : public T{

public:
  NPTi( SimInfo *theInfo, ForceFields* the_ff);
  ~NPTi();

  virtual double getConservedQuantity(void);
  virtual void resetIntegrator(void);
  virtual string getAdditionalParameters(void);
protected:


  virtual void evolveEtaA(void);
  virtual void evolveEtaB(void);

  virtual bool etaConverged( void );

  virtual void scaleSimBox( void );

  virtual void getVelScaleA( double sc[3], double vel[3] );
  virtual void getVelScaleB( double sc[3], int index );
  virtual void getPosScale(double pos[3], double COM[3],
                           int index, double sc[3]);

  virtual void calcVelScale( void );

  double eta, oldEta, prevEta;
  double vScale;
};

template<typename T> class NPTf : public T{

public:

  NPTf ( SimInfo *theInfo, ForceFields* the_ff);
  virtual ~NPTf();

  virtual double getConservedQuantity(void);
  virtual string getAdditionalParameters(void);
  virtual void resetIntegrator(void);

protected:

  virtual void evolveEtaA(void);
  virtual void evolveEtaB(void);

  virtual bool etaConverged( void );

  virtual void scaleSimBox( void );

  virtual void getVelScaleA( double sc[3], double vel[3] );
  virtual void getVelScaleB( double sc[3], int index );
  virtual void getPosScale(double pos[3], double COM[3],
                           int index, double sc[3]);

  virtual void calcVelScale( void );

  double eta[3][3];
  double oldEta[3][3];
  double prevEta[3][3];
  double vScale[3][3];
};

template<typename T> class NPTxyz : public T{

public:

  NPTxyz ( SimInfo *theInfo, ForceFields* the_ff);
  virtual ~NPTxyz();

  virtual double getConservedQuantity(void);
  virtual string getAdditionalParameters(void);
  virtual void resetIntegrator(void);

protected:

  virtual void evolveEtaA(void);
  virtual void evolveEtaB(void);

  virtual bool etaConverged( void );

  virtual void scaleSimBox( void );

  virtual void getVelScaleA( double sc[3], double vel[3] );
  virtual void getVelScaleB( double sc[3], int index );
  virtual void getPosScale(double pos[3], double COM[3],
                           int index, double sc[3]);

  virtual void calcVelScale( void );

  double eta[3][3];
  double oldEta[3][3];
  double prevEta[3][3];
  double vScale[3][3];
};


template<typename T> class ZConstraint : public T {

  public:
  class ForceSubtractionPolicy{
    public:
      ForceSubtractionPolicy(ZConstraint<T>* integrator) {zconsIntegrator = integrator;}

      virtual void update() = 0;
      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
      virtual double getZFOfMovingMols(Atom* atom, double totalForce) = 0;
      virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
      virtual double getHFOfUnconsMols(Atom* atom, double totalForce) = 0;

   protected:
     ZConstraint<T>* zconsIntegrator;
  };

  class PolicyByNumber : public ForceSubtractionPolicy{

    public:
      PolicyByNumber(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}
      virtual void update();
      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
      virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
      virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
      virtual double getHFOfUnconsMols(Atom* atom, double totalForce);

    private:
      int totNumOfMovingAtoms;
  };

  class PolicyByMass : public ForceSubtractionPolicy{

    public:
      PolicyByMass(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}

      virtual void update();
      virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
      virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
      virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
      virtual double getHFOfUnconsMols(Atom* atom, double totalForce);

   private:
     double totMassOfMovingAtoms;
  };

public:

  ZConstraint( SimInfo *theInfo, ForceFields* the_ff);
  ~ZConstraint();

  void setZConsTime(double time)                  {this->zconsTime = time;}
  void getZConsTime()                             {return zconsTime;}

  void setIndexOfAllZConsMols(vector<int> index) {indexOfAllZConsMols = index;}
  void getIndexOfAllZConsMols()                  {return indexOfAllZConsMols;}

  void setZConsOutput(const char * fileName)          {zconsOutput = fileName;}
  string getZConsOutput()                         {return zconsOutput;}

  virtual void integrate();


#ifdef IS_MPI
  virtual void update();                      //which is called to indicate the molecules' migration
#endif

  enum ZConsState {zcsMoving, zcsFixed};

  vector<Molecule*> zconsMols;              //z-constraint molecules array
  vector<ZConsState> states;                 //state of z-constraint molecules


  int totNumOfUnconsAtoms;              //total number of uncontraint atoms
  double totalMassOfUncons;                //total mas of unconstraint molecules


protected:


  virtual void calcForce( int calcPot, int calcStress );
  virtual void thermalize(void);

  void zeroOutVel();
  void doZconstraintForce();
  void doHarmonic(vector<double>& resPos);
  bool checkZConsState();

  bool haveFixedZMols();
  bool haveMovingZMols();

  double calcZSys();

  int isZConstraintMol(Molecule* mol);


  double zconsTime;                              //sample time
  double zconsTol;                                 //tolerance of z-contratint
  double zForceConst;                           //base force constant term
                                                          //which is estimate by OOPSE


  vector<double> massOfZConsMols;       //mass of z-constraint molecule
  vector<double> kz;                              //force constant array

  vector<double> zPos;                          //


  vector<Molecule*> unconsMols;           //unconstraint molecules array
  vector<double> massOfUnconsMols;    //mass array of unconstraint molecules


  vector<ZConsParaItem>* parameters; //

  vector<int> indexOfAllZConsMols;     //index of All Z-Constraint Molecuels

  vector<int> indexOfZConsMols;                   //index of local Z-Constraint Molecules
  vector<double> fz;
  vector<double> curZPos;

  bool usingSMD;
  vector<double> prevCantPos;
  vector<double> cantPos;
  vector<double> cantVel;

  double zconsFixTime;  
  double zconsGap;
  bool hasZConsGap;
  vector<double> endFixTime;
  
  int whichDirection;                           //constraint direction

private:

  string zconsOutput;                         //filename of zconstraint output
  ZConsWriter* fzOut;                         //z-constraint writer

  double curZconsTime;

  double calcMovingMolsCOMVel();
  double calcSysCOMVel();
  double calcTotalForce();
  void updateZPos();
  void updateCantPos();
  
  ForceSubtractionPolicy* forcePolicy; //force subtraction policy
  friend class ForceSubtractionPolicy;

};


//Sympletic quaternion Scheme Integrator
//Reference:
// T.F. Miller, M. Eleftheriou, P. Pattnaik, A. Ndirango, D. Newns and G.J. Martyna
//Symplectic quaternion Scheme for biophysical molecular dynamics
//116(20), 8649, J. Chem. Phys. (2002)
template<typename T> class SQSIntegrator : public T{
  public:
    virtual void moveA();
    virtual void moveB();
  protected:
    void freeRotor();
    void rotate(int k, double dt);
    
};
#endif
Revision:	2
Committed:	Fri Sep 24 04:16:43 2004 UTC (21 years, 1 month ago) by gezelter
File size:	13661 byte(s)
Log Message:	Import of OOPSE v. 2.0
#	User	Rev	Content
1	gezelter	2	#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			#include "Restraints.hpp"
17
18			using namespace std;
19			const double kB = 8.31451e-7;// boltzmann constant amuAng^2fs^-2/K
20			const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
21			const double p_convert = 1.63882576e8; //converts amufs^-2Ang^-1 -> atm
22			const int maxIteration = 300;
23			const double tol = 1.0e-6;
24
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
35			protected:
36
37			virtual void integrateStep( int calcPot, int calcStress );
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 );
43			virtual int readyCheck( void ) { return 1; }
44
45			virtual void resetIntegrator( void ) { }
46
47			virtual void calcForce( int calcPot, int calcStress );
48			virtual void thermalize();
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
69			int isConstrained; // boolean to know whether the systems contains constraints.
70			int nConstrained; // counter for number of constraints
71			int *constrainedA; // the i of a constraint pair
72			int *constrainedB; // the j of a constraint pair
73			double *constrainedDsqr; // the square of the constraint distance
74
75			int* moving; // tells whether we are moving atom i
76			int* moved; // tells whether we have moved atom i
77			double* oldPos; // pre constrained positions
78
79			short isFirst; /boolean for the first time integrate is called /
80
81			double dt;
82			double dt2;
83
84			Thermo *tStats;
85			StatWriter* statOut;
86			DumpWriter* dumpOut;
87
88			};
89
90			typedef Integrator<BaseIntegrator> RealIntegrator;
91
92			// ansi instantiation
93			// template class Integrator<BaseIntegrator>;
94
95
96			template<typename T> class NVE : public T {
97
98			public:
99			NVE ( SimInfo theInfo, ForceFields the_ff ):
100			T( theInfo, the_ff ){}
101			virtual ~NVE(){}
102			};
103
104
105			template<typename T> class NVT : public T {
106
107			public:
108
109			NVT ( SimInfo theInfo, ForceFields the_ff);
110			virtual ~NVT();
111
112			void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
113			void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
114			void setChiTolerance(double tol) {chiTolerance = tol;}
115			virtual double getConservedQuantity(void);
116			virtual string getAdditionalParameters(void);
117
118			protected:
119
120			virtual void moveA( void );
121			virtual void moveB( void );
122
123			virtual int readyCheck();
124
125			virtual void resetIntegrator( void );
126
127			// chi is a propagated degree of freedom.
128
129			double chi;
130
131			//integral of chi(t)dt
132			double integralOfChidt;
133
134			// targetTemp must be set. tauThermostat must also be set;
135
136			double targetTemp;
137			double tauThermostat;
138
139			short int have_tau_thermostat, have_target_temp;
140
141			double *oldVel;
142			double *oldJi;
143
144			double chiTolerance;
145			short int have_chi_tolerance;
146
147			};
148
149
150
151			template<typename T> class NPT : public T{
152
153			public:
154
155			NPT ( SimInfo theInfo, ForceFields the_ff);
156			virtual ~NPT();
157
158			virtual void integrateStep( int calcPot, int calcStress ){
159			calcStress = 1;
160			T::integrateStep( calcPot, calcStress );
161			}
162
163			virtual double getConservedQuantity(void) = 0;
164			virtual string getAdditionalParameters(void) = 0;
165
166			double myTauThermo( void ) { return tauThermostat; }
167			double myTauBaro( void ) { return tauBarostat; }
168
169			void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
170			void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
171			void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
172			void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
173			void setChiTolerance(double tol) {chiTolerance = tol; have_chi_tolerance = 1;}
174			void setPosIterTolerance(double tol) {posIterTolerance = tol; have_pos_iter_tolerance = 1;}
175			void setEtaTolerance(double tol) {etaTolerance = tol; have_eta_tolerance = 1;}
176
177			protected:
178
179			virtual void moveA( void );
180			virtual void moveB( void );
181
182			virtual int readyCheck();
183
184			virtual void resetIntegrator( void );
185
186			virtual void getVelScaleA( double sc[3], double vel[3] ) = 0;
187			virtual void getVelScaleB( double sc[3], int index ) = 0;
188			virtual void getPosScale(double pos[3], double COM[3],
189			int index, double sc[3]) = 0;
190
191			virtual void calcVelScale( void ) = 0;
192
193			virtual bool chiConverged( void );
194			virtual bool etaConverged( void ) = 0;
195
196			virtual void evolveChiA( void );
197			virtual void evolveEtaA( void ) = 0;
198			virtual void evolveChiB( void );
199			virtual void evolveEtaB( void ) = 0;
200
201			virtual void scaleSimBox( void ) = 0;
202
203			void accIntegralOfChidt(void) { integralOfChidt += dt * chi;}
204
205			// chi and eta are the propagated degrees of freedom
206
207			double oldChi;
208			double prevChi;
209			double chi;
210			double NkBT;
211			double fkBT;
212
213			double tt2, tb2;
214			double instaTemp, instaPress, instaVol;
215			double press[3][3];
216
217			int Nparticles;
218
219			double integralOfChidt;
220
221			// targetTemp, targetPressure, and tauBarostat must be set.
222			// One of qmass or tauThermostat must be set;
223
224			double targetTemp;
225			double targetPressure;
226			double tauThermostat;
227			double tauBarostat;
228
229			short int have_tau_thermostat, have_tau_barostat, have_target_temp;
230			short int have_target_pressure;
231
232			double *oldPos;
233			double *oldVel;
234			double *oldJi;
235
236			double chiTolerance;
237			short int have_chi_tolerance;
238			double posIterTolerance;
239			short int have_pos_iter_tolerance;
240			double etaTolerance;
241			short int have_eta_tolerance;
242
243			};
244
245			template<typename T> class NPTi : public T{
246
247			public:
248			NPTi( SimInfo theInfo, ForceFields the_ff);
249			~NPTi();
250
251			virtual double getConservedQuantity(void);
252			virtual void resetIntegrator(void);
253			virtual string getAdditionalParameters(void);
254			protected:
255
256
257
258			virtual void evolveEtaA(void);
259			virtual void evolveEtaB(void);
260
261			virtual bool etaConverged( void );
262
263			virtual void scaleSimBox( void );
264
265			virtual void getVelScaleA( double sc[3], double vel[3] );
266			virtual void getVelScaleB( double sc[3], int index );
267			virtual void getPosScale(double pos[3], double COM[3],
268			int index, double sc[3]);
269
270			virtual void calcVelScale( void );
271
272			double eta, oldEta, prevEta;
273			double vScale;
274			};
275
276			template<typename T> class NPTf : public T{
277
278			public:
279
280			NPTf ( SimInfo theInfo, ForceFields the_ff);
281			virtual ~NPTf();
282
283			virtual double getConservedQuantity(void);
284			virtual string getAdditionalParameters(void);
285			virtual void resetIntegrator(void);
286
287			protected:
288
289			virtual void evolveEtaA(void);
290			virtual void evolveEtaB(void);
291
292			virtual bool etaConverged( void );
293
294			virtual void scaleSimBox( void );
295
296			virtual void getVelScaleA( double sc[3], double vel[3] );
297			virtual void getVelScaleB( double sc[3], int index );
298			virtual void getPosScale(double pos[3], double COM[3],
299			int index, double sc[3]);
300
301			virtual void calcVelScale( void );
302
303			double eta[3][3];
304			double oldEta[3][3];
305			double prevEta[3][3];
306			double vScale[3][3];
307			};
308
309			template<typename T> class NPTxyz : public T{
310
311			public:
312
313			NPTxyz ( SimInfo theInfo, ForceFields the_ff);
314			virtual ~NPTxyz();
315
316			virtual double getConservedQuantity(void);
317			virtual string getAdditionalParameters(void);
318			virtual void resetIntegrator(void);
319
320			protected:
321
322			virtual void evolveEtaA(void);
323			virtual void evolveEtaB(void);
324
325			virtual bool etaConverged( void );
326
327			virtual void scaleSimBox( void );
328
329			virtual void getVelScaleA( double sc[3], double vel[3] );
330			virtual void getVelScaleB( double sc[3], int index );
331			virtual void getPosScale(double pos[3], double COM[3],
332			int index, double sc[3]);
333
334			virtual void calcVelScale( void );
335
336			double eta[3][3];
337			double oldEta[3][3];
338			double prevEta[3][3];
339			double vScale[3][3];
340			};
341
342
343			template<typename T> class ZConstraint : public T {
344
345			public:
346			class ForceSubtractionPolicy{
347			public:
348			ForceSubtractionPolicy(ZConstraint<T>* integrator) {zconsIntegrator = integrator;}
349
350			virtual void update() = 0;
351			virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
352			virtual double getZFOfMovingMols(Atom* atom, double totalForce) = 0;
353			virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) = 0;
354			virtual double getHFOfUnconsMols(Atom* atom, double totalForce) = 0;
355
356			protected:
357			ZConstraint<T>* zconsIntegrator;
358			};
359
360			class PolicyByNumber : public ForceSubtractionPolicy{
361
362			public:
363			PolicyByNumber(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}
364			virtual void update();
365			virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
366			virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
367			virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
368			virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
369
370			private:
371			int totNumOfMovingAtoms;
372			};
373
374			class PolicyByMass : public ForceSubtractionPolicy{
375
376			public:
377			PolicyByMass(ZConstraint<T>* integrator) :ForceSubtractionPolicy(integrator) {}
378
379			virtual void update();
380			virtual double getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce) ;
381			virtual double getZFOfMovingMols(Atom* atom, double totalForce) ;
382			virtual double getHFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce);
383			virtual double getHFOfUnconsMols(Atom* atom, double totalForce);
384
385			private:
386			double totMassOfMovingAtoms;
387			};
388
389			public:
390
391			ZConstraint( SimInfo theInfo, ForceFields the_ff);
392			~ZConstraint();
393
394			void setZConsTime(double time) {this->zconsTime = time;}
395			void getZConsTime() {return zconsTime;}
396
397			void setIndexOfAllZConsMols(vector<int> index) {indexOfAllZConsMols = index;}
398			void getIndexOfAllZConsMols() {return indexOfAllZConsMols;}
399
400			void setZConsOutput(const char * fileName) {zconsOutput = fileName;}
401			string getZConsOutput() {return zconsOutput;}
402
403			virtual void integrate();
404
405
406			#ifdef IS_MPI
407			virtual void update(); //which is called to indicate the molecules' migration
408			#endif
409
410			enum ZConsState {zcsMoving, zcsFixed};
411
412			vector<Molecule*> zconsMols; //z-constraint molecules array
413			vector<ZConsState> states; //state of z-constraint molecules
414
415
416
417			int totNumOfUnconsAtoms; //total number of uncontraint atoms
418			double totalMassOfUncons; //total mas of unconstraint molecules
419
420
421			protected:
422
423
424
425			virtual void calcForce( int calcPot, int calcStress );
426			virtual void thermalize(void);
427
428			void zeroOutVel();
429			void doZconstraintForce();
430			void doHarmonic(vector<double>& resPos);
431			bool checkZConsState();
432
433			bool haveFixedZMols();
434			bool haveMovingZMols();
435
436			double calcZSys();
437
438			int isZConstraintMol(Molecule* mol);
439
440
441			double zconsTime; //sample time
442			double zconsTol; //tolerance of z-contratint
443			double zForceConst; //base force constant term
444			//which is estimate by OOPSE
445
446
447			vector<double> massOfZConsMols; //mass of z-constraint molecule
448			vector<double> kz; //force constant array
449
450			vector<double> zPos; //
451
452
453			vector<Molecule*> unconsMols; //unconstraint molecules array
454			vector<double> massOfUnconsMols; //mass array of unconstraint molecules
455
456
457			vector<ZConsParaItem>* parameters; //
458
459			vector<int> indexOfAllZConsMols; //index of All Z-Constraint Molecuels
460
461			vector<int> indexOfZConsMols; //index of local Z-Constraint Molecules
462			vector<double> fz;
463			vector<double> curZPos;
464
465			bool usingSMD;
466			vector<double> prevCantPos;
467			vector<double> cantPos;
468			vector<double> cantVel;
469
470			double zconsFixTime;
471			double zconsGap;
472			bool hasZConsGap;
473			vector<double> endFixTime;
474
475			int whichDirection; //constraint direction
476
477			private:
478
479			string zconsOutput; //filename of zconstraint output
480			ZConsWriter* fzOut; //z-constraint writer
481
482			double curZconsTime;
483
484			double calcMovingMolsCOMVel();
485			double calcSysCOMVel();
486			double calcTotalForce();
487			void updateZPos();
488			void updateCantPos();
489
490			ForceSubtractionPolicy* forcePolicy; //force subtraction policy
491			friend class ForceSubtractionPolicy;
492
493			};
494
495
496			//Sympletic quaternion Scheme Integrator
497			//Reference:
498			// T.F. Miller, M. Eleftheriou, P. Pattnaik, A. Ndirango, D. Newns and G.J. Martyna
499			//Symplectic quaternion Scheme for biophysical molecular dynamics
500			//116(20), 8649, J. Chem. Phys. (2002)
501			template<typename T> class SQSIntegrator : public T{
502			public:
503			virtual void moveA();
504			virtual void moveB();
505			protected:
506			void freeRotor();
507			void rotate(int k, double dt);
508
509			};
510			#endif