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root/OpenMD/branches/development/src/primitives/Bend.hpp
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Comparing trunk/src/primitives/Bend.hpp (file contents):
Revision 490 by tim, Wed Apr 13 18:41:17 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 52 | Line 52 | namespace oopse {
52   #include "primitives/Atom.hpp"
53   #include "types/BendType.hpp"
54   namespace oopse {
55 + struct BendData {
56 +    RealType angle;
57 +    RealType potential;
58 + };
59  
60 < class Bend {
61 <    public:
62 <        Bend(Atom* atom1, Atom* atom2, Atom* atom3, BendType* bt)
63 <            : atom1_(atom1), atom2_(atom2), atom3_(atom3), bendType_(bt) {}
60 > struct BendDataSet {
61 >    RealType deltaV;
62 >    BendData prev;
63 >    BendData curr;
64 > };
65  
66 <        virtual ~Bend() {}
67 <        virtual void calcForce();
66 >  class Bend {
67 >  public:
68 >    Bend(Atom* atom1, Atom* atom2, Atom* atom3, BendType* bt)
69 >      : atom1_(atom1), atom2_(atom2), atom3_(atom3), bendType_(bt) {}
70 >
71 >    virtual ~Bend() {}
72 >    virtual void calcForce(RealType& angle);
73          
74 <        double getPotential() {
75 <            return potential_;
76 <        }
74 >    RealType getPotential() {
75 >      return potential_;
76 >    }
77  
78 <        Atom* getAtomA() {
79 <            return atom1_;
80 <        }
78 >    Atom* getAtomA() {
79 >      return atom1_;
80 >    }
81  
82 <        Atom* getAtomB() {
83 <            return atom2_;
84 <        }
82 >    Atom* getAtomB() {
83 >      return atom2_;
84 >    }
85  
86 <        Atom* getAtomC() {
87 <            return atom3_;
88 <        }
86 >    Atom* getAtomC() {
87 >      return atom3_;
88 >    }
89  
90 <        BendType * getBendType() {
91 <            return bendType_;
92 <        }
90 >    BendType * getBendType() {
91 >      return bendType_;
92 >    }
93  
94 <    protected:
94 >  protected:
95          
96 <        double potential_;
97 <        Atom* atom1_;
98 <        Atom* atom2_;
99 <        Atom* atom3_;
100 <        BendType* bendType_; /**< bend type */
96 >    RealType potential_;
97 >    Atom* atom1_;
98 >    Atom* atom2_;
99 >    Atom* atom3_;
100 >    BendType* bendType_; /**< bend type */
101  
102 < };    
102 >  };    
103  
104  
105  

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