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 (21 years, 5 months ago) by tim
File size:	1978 byte(s)
Log Message:	constraint algorithm for minimization is working
#	User	Rev	Content
1	tim	1232	#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	tim	1248	int doShake(){
54			shakeAlgo->doConstrain();
55			return shakeAlgo->haveError()? -1 : 1;
56	tim	1232	}
57
58			private:
59			Shake* shakeAlgo;
60
61			};
62			#endif //end ifndef _SHAKE_H_