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);
  private:
    double getEffInvMass(ConstraintRigidBody* consRB, double bondDir[3]);
    void integrate(ConstraintRigidBody* consRB, double force[3]);
};

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:	1254
Committed:	Wed Jun 9 16:16:33 2004 UTC (20 years ago) by tim
File size:	2129 byte(s)
Log Message:	1. adding some useful math classes(Mat3x3d, Vector3d, Quaternion, Euler3) these classes use anonymous union and struct to support double[3], double[3][3] and double[4] 2. adding roll constraint algorithm
#	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	private:
14	double getEffInvMass(ConstraintRigidBody* consRB, double bondDir[3]);
15	void integrate(ConstraintRigidBody* consRB, double force[3]);
16	};
17
18	class JCShakeFunctor : public CallbackFunctor{
19	public:
20	JCShakeFunctor(SimInfo* rhs) : CallbackFunctor(rhs){}
21	protected:
22	virtual int operator()(ConstraintAtom* consAtom1, ConstraintAtom* consAtom2);
23	virtual int operator()(ConstraintAtom* consAtom,ConstraintRigidBody* consRB);
24	virtual int operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2);
25	};
26
27
28	//SHAKE constraint algorithm
29	//Reference:
30	//[1] J.P. Ryckaert, G.Ciccotti and H.J.C. Berendsen, J. Comput. Phys., 23, 327 (1977)
31	//[2]
32	//[3]
33	class Shake : public ConstraintAlgorithm{
34	public:
35	Shake(SimInfo* rhs) : ConstraintAlgorithm(rhs){
36	registerCallback(typeid(DistanceConstraintPair), new DCShakeFunctor(rhs));
37	registerCallback(typeid(JointConstraintPair), new JCShakeFunctor(rhs));
38	}
39	};
40
41	////////////////////////////////////////////////////////////////////////////////
42	//Declaration of ShakeMinAlgorithm
43	////////////////////////////////////////////////////////////////////////////////
44	//class ShakeMinAlgorithm will encapsulate preConstraint, ShakeMinR and ShakeMinF
45	class ShakeFrameWork : public ConsAlgoFramework{
46	public:
47	ShakeFrameWork(SimInfo* rhs) : ConsAlgoFramework(rhs){
48	shakeAlgo = new Shake(rhs);
49
50	}
51
52	~ShakeFrameWork(){
53	delete shakeAlgo;
54	}
55
56	int doShake(){
57	shakeAlgo->doConstrain();
58	return shakeAlgo->haveError()? -1 : 1;
59	}
60
61	private:
62	Shake* shakeAlgo;
63
64	};
65	#endif //end ifndef _SHAKE_H_