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root/OpenMD/trunk/src/primitives/Bend.hpp
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Comparing trunk/src/primitives/Bend.hpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

# 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 + struct BendDataSet {
61 +    RealType deltaV;
62 +    BendData prev;
63 +    BendData curr;
64 + };
65 +
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();
72 >    virtual void calcForce(RealType& angle);
73          
74 <    double getPotential() {
74 >    RealType getPotential() {
75        return potential_;
76      }
77  
# Line 83 | Line 93 | namespace oopse {
93  
94    protected:
95          
96 <    double potential_;
96 >    RealType potential_;
97      Atom* atom1_;
98      Atom* atom2_;
99      Atom* atom3_;

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