OOPSE/libmdtools/ShakeMin.hpp

#ifndef _SHAKEMIN_H_
#define _SHAKEMIN_H_

#include "ConstraintAlgorithm.hpp"
#include "ConstraintPair.hpp"
////////////////////////////////////////////////////////////////////////////////
//Declaration of DCShakeMinRFunctor
////////////////////////////////////////////////////////////////////////////////
class DCShakeRMinFunctor : public CallbackFunctor{
  public:
     DCShakeRMinFunctor(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);
};
////////////////////////////////////////////////////////////////////////////////
//Declaration of JCShakeMinRFunctor
////////////////////////////////////////////////////////////////////////////////
class JCShakeRMInFunctor : public CallbackFunctor{
  public:
     JCShakeRMInFunctor(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);
};

////////////////////////////////////////////////////////////////////////////////
//Declaration of ShakeMinR
////////////////////////////////////////////////////////////////////////////////
//constraint the bond during energy minimization
//only works for steepest descent and conjugate gradient algorithm
class ShakeMinR : public ConstraintAlgorithm{
  public:
    ShakeMinR(SimInfo* rhs) : ConstraintAlgorithm(rhs){
      registerCallback(typeid(DistanceConstraintPair), new DCShakeRMinFunctor(rhs));  
      registerCallback(typeid(JointConstraintPair), new JCShakeRMInFunctor(rhs));  
    }  
};

////////////////////////////////////////////////////////////////////////////////
//Declaration of DCShakeMinFFunctor
////////////////////////////////////////////////////////////////////////////////

class DCShakeMinFFunctor : public CallbackFunctor{
  public:
     DCShakeMinFFunctor(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);
};

////////////////////////////////////////////////////////////////////////////////
//Declaration of JCShakeMinFFunctor
////////////////////////////////////////////////////////////////////////////////
class JCShakeMinFFunctor : public CallbackFunctor{
  public:
     JCShakeMinFFunctor(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);
};

////////////////////////////////////////////////////////////////////////////////
//Declaration of ShakeMinF
////////////////////////////////////////////////////////////////////////////////
//remove the force component along the bond direction during energy minimization
class ShakeMinF : public ConstraintAlgorithm{
  public:
    ShakeMinF(SimInfo* rhs) : ConstraintAlgorithm(rhs){
      registerCallback(typeid(DistanceConstraintPair), new DCShakeMinFFunctor(rhs));  
      registerCallback(typeid(JointConstraintPair), new JCShakeMinFFunctor(rhs));  
    }  

};

////////////////////////////////////////////////////////////////////////////////
//Declaration of ShakeMinAlgorithm
////////////////////////////////////////////////////////////////////////////////
//class ShakeMinAlgorithm will encapsulate preConstraint, ShakeMinR and ShakeMinF
class ShakeMinFramework : public ConsAlgoFramework{
  public:
    ShakeMinFramework(SimInfo* rhs) : ConsAlgoFramework(rhs){
      srAlgo = new ShakeMinR(rhs);
      sfAlgo = new ShakeMinF(rhs);      
    }
    
    ~ShakeMinFramework(){
      delete srAlgo;
      delete sfAlgo;
    }
    
    int doShakeR(){
      srAlgo->doConstrain();
      return srAlgo->haveError()? -1 : 1;
    }
    
   int doShakeF(){
      sfAlgo->doConstrain();
      return sfAlgo->haveError()? -1 : 1;
   }
  private:
    ShakeMinR* srAlgo;
    ShakeMinF* sfAlgo;
};
#endif //end ifndef _SHAKEMIN_H_
Revision:	1248
Committed:	Fri Jun 4 19:30:05 2004 UTC (20 years, 1 month ago) by tim
File size:	4501 byte(s)
Log Message:	constraint algorithm for minimization is working
#	Content
1	#ifndef _SHAKEMIN_H_
2	#define _SHAKEMIN_H_
3
4	#include "ConstraintAlgorithm.hpp"
5	#include "ConstraintPair.hpp"
6	////////////////////////////////////////////////////////////////////////////////
7	//Declaration of DCShakeMinRFunctor
8	////////////////////////////////////////////////////////////////////////////////
9	class DCShakeRMinFunctor : public CallbackFunctor{
10	public:
11	DCShakeRMinFunctor(SimInfo* rhs) : CallbackFunctor(rhs){}
12	protected:
13	virtual int operator()(ConstraintAtom* consAtom1, ConstraintAtom* consAtom2);
14	virtual int operator()(ConstraintAtom* consAtom,ConstraintRigidBody* consRB);
15	virtual int operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2);
16	};
17	////////////////////////////////////////////////////////////////////////////////
18	//Declaration of JCShakeMinRFunctor
19	////////////////////////////////////////////////////////////////////////////////
20	class JCShakeRMInFunctor : public CallbackFunctor{
21	public:
22	JCShakeRMInFunctor(SimInfo* rhs) : CallbackFunctor(rhs){}
23	protected:
24	virtual int operator()(ConstraintAtom* consAtom1, ConstraintAtom* consAtom2);
25	virtual int operator()(ConstraintAtom* consAtom,ConstraintRigidBody* consRB);
26	virtual int operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2);
27	};
28
29	////////////////////////////////////////////////////////////////////////////////
30	//Declaration of ShakeMinR
31	////////////////////////////////////////////////////////////////////////////////
32	//constraint the bond during energy minimization
33	//only works for steepest descent and conjugate gradient algorithm
34	class ShakeMinR : public ConstraintAlgorithm{
35	public:
36	ShakeMinR(SimInfo* rhs) : ConstraintAlgorithm(rhs){
37	registerCallback(typeid(DistanceConstraintPair), new DCShakeRMinFunctor(rhs));
38	registerCallback(typeid(JointConstraintPair), new JCShakeRMInFunctor(rhs));
39	}
40	};
41
42	////////////////////////////////////////////////////////////////////////////////
43	//Declaration of DCShakeMinFFunctor
44	////////////////////////////////////////////////////////////////////////////////
45
46	class DCShakeMinFFunctor : public CallbackFunctor{
47	public:
48	DCShakeMinFFunctor(SimInfo* rhs) : CallbackFunctor(rhs){}
49	protected:
50	virtual int operator()(ConstraintAtom* consAtom1, ConstraintAtom* consAtom2);
51	virtual int operator()(ConstraintAtom* consAtom,ConstraintRigidBody* consRB);
52	virtual int operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2);
53	};
54
55	////////////////////////////////////////////////////////////////////////////////
56	//Declaration of JCShakeMinFFunctor
57	////////////////////////////////////////////////////////////////////////////////
58	class JCShakeMinFFunctor : public CallbackFunctor{
59	public:
60	JCShakeMinFFunctor(SimInfo* rhs) : CallbackFunctor(rhs){}
61	protected:
62	virtual int operator()(ConstraintAtom* consAtom1, ConstraintAtom* consAtom2);
63	virtual int operator()(ConstraintAtom* consAtom,ConstraintRigidBody* consRB);
64	virtual int operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2);
65	};
66
67	////////////////////////////////////////////////////////////////////////////////
68	//Declaration of ShakeMinF
69	////////////////////////////////////////////////////////////////////////////////
70	//remove the force component along the bond direction during energy minimization
71	class ShakeMinF : public ConstraintAlgorithm{
72	public:
73	ShakeMinF(SimInfo* rhs) : ConstraintAlgorithm(rhs){
74	registerCallback(typeid(DistanceConstraintPair), new DCShakeMinFFunctor(rhs));
75	registerCallback(typeid(JointConstraintPair), new JCShakeMinFFunctor(rhs));
76	}
77
78	};
79
80	////////////////////////////////////////////////////////////////////////////////
81	//Declaration of ShakeMinAlgorithm
82	////////////////////////////////////////////////////////////////////////////////
83	//class ShakeMinAlgorithm will encapsulate preConstraint, ShakeMinR and ShakeMinF
84	class ShakeMinFramework : public ConsAlgoFramework{
85	public:
86	ShakeMinFramework(SimInfo* rhs) : ConsAlgoFramework(rhs){
87	srAlgo = new ShakeMinR(rhs);
88	sfAlgo = new ShakeMinF(rhs);
89	}
90
91	~ShakeMinFramework(){
92	delete srAlgo;
93	delete sfAlgo;
94	}
95
96	int doShakeR(){
97	srAlgo->doConstrain();
98	return srAlgo->haveError()? -1 : 1;
99	}
100
101	int doShakeF(){
102	sfAlgo->doConstrain();
103	return sfAlgo->haveError()? -1 : 1;
104	}
105	private:
106	ShakeMinR* srAlgo;
107	ShakeMinF* sfAlgo;
108	};
109	#endif //end ifndef _SHAKEMIN_H_