OOPSE/libmdtools/Shake.hpp

#ifndef _SHAKE_H_
#define _SHAKE_H_
#include "ConstraintAlgorithm.hpp"
#include "ConstraintPair.hpp"

class DCShakeFunctor : public CallbackFunctor{
  public:
    DCShakeFunctor(SimInfo* rhs) : CallbackFunctor(rhs){}
  protected:
    virtual int operator()(ConstraintAtom* consAtom1, ConstraintAtom* consAtom2);
    virtual int operator()(ConstraintAtom* consAtom,ConstraintRigidBody* consRB); 
    virtual int operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2);
};

class JCShakeFunctor : public CallbackFunctor{
  public:
    JCShakeFunctor(SimInfo* rhs) : CallbackFunctor(rhs){}  
  protected:
    virtual int operator()(ConstraintAtom* consAtom1, ConstraintAtom* consAtom2);
    virtual int operator()(ConstraintAtom* consAtom,ConstraintRigidBody* consRB); 
    virtual int operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2);
};


//SHAKE constraint algorithm
//Reference:
//[1] J.P. Ryckaert, G.Ciccotti and H.J.C. Berendsen, J. Comput. Phys., 23, 327 (1977)
//[2] 
//[3]
class Shake : public ConstraintAlgorithm{
  public:
    Shake(SimInfo* rhs) : ConstraintAlgorithm(rhs){
      registerCallback(typeid(DistanceConstraintPair), new DCShakeFunctor(rhs));  
      registerCallback(typeid(JointConstraintPair), new JCShakeFunctor(rhs));  
    }  
};

////////////////////////////////////////////////////////////////////////////////
//Declaration of ShakeMinAlgorithm
////////////////////////////////////////////////////////////////////////////////
//class ShakeMinAlgorithm will encapsulate preConstraint, ShakeMinR and ShakeMinF
class ShakeFrameWork : public ConsAlgoFramework{
  public:
    ShakeFrameWork(SimInfo* rhs) : ConsAlgoFramework(rhs){
      shakeAlgo = new Shake(rhs);
     
    }
    
    ~ShakeFrameWork(){
      delete shakeAlgo;
    }
    
    int doShake(){
       shakeAlgo->doConstrain();
       return shakeAlgo->haveError()? -1 : 1;
    }
    
  private:
    Shake* shakeAlgo;

};
#endif //end ifndef _SHAKE_H_
Revision:	1248
Committed:	Fri Jun 4 19:30:05 2004 UTC (20 years, 10 months ago) by tim
File size:	1978 byte(s)
Log Message:	constraint algorithm for minimization is working
#	Content
1	#ifndef _SHAKE_H_
2	#define _SHAKE_H_
3	#include "ConstraintAlgorithm.hpp"
4	#include "ConstraintPair.hpp"
5
6	class DCShakeFunctor : public CallbackFunctor{
7	public:
8	DCShakeFunctor(SimInfo* rhs) : CallbackFunctor(rhs){}
9	protected:
10	virtual int operator()(ConstraintAtom* consAtom1, ConstraintAtom* consAtom2);
11	virtual int operator()(ConstraintAtom* consAtom,ConstraintRigidBody* consRB);
12	virtual int operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2);
13	};
14
15	class JCShakeFunctor : public CallbackFunctor{
16	public:
17	JCShakeFunctor(SimInfo* rhs) : CallbackFunctor(rhs){}
18	protected:
19	virtual int operator()(ConstraintAtom* consAtom1, ConstraintAtom* consAtom2);
20	virtual int operator()(ConstraintAtom* consAtom,ConstraintRigidBody* consRB);
21	virtual int operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2);
22	};
23
24
25	//SHAKE constraint algorithm
26	//Reference:
27	//[1] J.P. Ryckaert, G.Ciccotti and H.J.C. Berendsen, J. Comput. Phys., 23, 327 (1977)
28	//[2]
29	//[3]
30	class Shake : public ConstraintAlgorithm{
31	public:
32	Shake(SimInfo* rhs) : ConstraintAlgorithm(rhs){
33	registerCallback(typeid(DistanceConstraintPair), new DCShakeFunctor(rhs));
34	registerCallback(typeid(JointConstraintPair), new JCShakeFunctor(rhs));
35	}
36	};
37
38	////////////////////////////////////////////////////////////////////////////////
39	//Declaration of ShakeMinAlgorithm
40	////////////////////////////////////////////////////////////////////////////////
41	//class ShakeMinAlgorithm will encapsulate preConstraint, ShakeMinR and ShakeMinF
42	class ShakeFrameWork : public ConsAlgoFramework{
43	public:
44	ShakeFrameWork(SimInfo* rhs) : ConsAlgoFramework(rhs){
45	shakeAlgo = new Shake(rhs);
46
47	}
48
49	~ShakeFrameWork(){
50	delete shakeAlgo;
51	}
52
53	int doShake(){
54	shakeAlgo->doConstrain();
55	return shakeAlgo->haveError()? -1 : 1;
56	}
57
58	private:
59	Shake* shakeAlgo;
60
61	};
62	#endif //end ifndef _SHAKE_H_