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root/group/trunk/OOPSE/libmdtools/Rattle.hpp
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Comparing trunk/OOPSE/libmdtools/Rattle.hpp (file contents):
Revision 1232 by tim, Thu Jun 3 21:51:55 2004 UTC vs.
Revision 1268 by tim, Fri Jun 11 17:16:21 2004 UTC

# Line 7 | Line 7
7   //Rattle Constraint Algorithn
8   //Reference
9   //H.C. Andersen, J. Comput. Phys. 54, 24(1983)
10 – //RattleA and Shake are identical
11 – typedef Shake RattleA;
10  
11 + class DCRattleAFunctor : public CallbackFunctor{
12 +  public:
13 +    DCRattleAFunctor(SimInfo* rhs) : CallbackFunctor(rhs){}
14 +  protected:
15 +    virtual int operator()(ConstraintAtom* consAtom1, ConstraintAtom* consAtom2);
16 +    virtual int operator()(ConstraintAtom* consAtom,ConstraintRigidBody* consRB);
17 +    virtual int operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2);
18 + };
19 +
20 + class JCRattleAFunctor : public CallbackFunctor{
21 +  public:
22 +    JCRattleAFunctor(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 + //SHAKE constraint algorithm
31 + //Reference:
32 + //[1] J.P. Ryckaert, G.Ciccotti and H.J.C. Berendsen, J. Comput. Phys., 23, 327 (1977)
33 + //[2]
34 + //[3]
35 + class RattleA : public ConstraintAlgorithm{
36 +  public:
37 +    RattleA(SimInfo* rhs) : ConstraintAlgorithm(rhs){
38 +      registerCallback(typeid(DistanceConstraintPair), new DCRattleAFunctor(rhs));  
39 +      registerCallback(typeid(JointConstraintPair), new JCRattleAFunctor(rhs));  
40 +    }  
41 + };
42 +
43   ////////////////////////////////////////////////////////////////////////////////
44   //Declaration of DCRattleBFunctor
45   ////////////////////////////////////////////////////////////////////////////////
# Line 49 | Line 79 | class RattleB : public ConstraintAlgorithm{
79   //Declaration of RattleAlgorithm
80   ////////////////////////////////////////////////////////////////////////////////
81   //class RattleAlgorithm will encapsulate preConstraint, RattleA and RattleB
82 < class RattleFramework : public ConsAlgoFramework{
82 > //actually, we could use factory pattern to seperate the creation process
83 > class RattleFramework : public VelVerletConsFramework{
84    public:
85 <    RattleFramework(SimInfo* rhs) : ConsAlgoFramework(rhs){
85 >    RattleFramework(SimInfo* rhs) : VelVerletConsFramework(rhs){
86        raAlgo = new RattleA(rhs);
87        rbAlgo = new RattleB(rhs);      
88      }
# Line 61 | Line 92 | class RattleFramework : public ConsAlgoFramework{
92        delete rbAlgo;
93      }
94      
95 <    void doRattleA(){
95 >    virtual int doConstrainA(){
96        raAlgo->doConstrain();
97 +      return raAlgo->haveError()? -1 : 1;
98 +
99      }
100      
101 <   void doRattleB(){
101 >   virtual int doConstrainB(){
102        rbAlgo->doConstrain();
103 +      return rbAlgo->haveError()? -1 : 1;
104 +
105     }
106    private:
107      RattleA* raAlgo;

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