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, 3 months 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
#	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	tim	1254	private:
14			double getEffInvMass(ConstraintRigidBody* consRB, double bondDir[3]);
15			void integrate(ConstraintRigidBody* consRB, double force[3]);
16	tim	1232	};
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	tim	1248	int doShake(){
57			shakeAlgo->doConstrain();
58			return shakeAlgo->haveError()? -1 : 1;
59	tim	1232	}
60
61			private:
62			Shake* shakeAlgo;
63
64			};
65			#endif //end ifndef _SHAKE_H_