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root/OpenMD/trunk/src/primitives/Torsion.hpp
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Comparing trunk/src/primitives/Torsion.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 54 | Line 54 | namespace oopse {
54   #include "types/TorsionType.hpp"
55  
56   namespace oopse {
57 + struct TorsionData {
58 +    RealType angle;
59 +    RealType potential;
60 + };
61  
62 + struct TorsionDataSet {
63 +    RealType deltaV;
64 +    TorsionData prev;
65 +    TorsionData curr;
66 + };
67 +
68 +
69    /**
70     * @class Torsion Torsion.hpp "types/Torsion.hpp"
71     */
# Line 62 | Line 73 | namespace oopse {
73    public:
74      Torsion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, TorsionType* tt);
75      virtual ~Torsion() {}
76 <    virtual void calcForce();
76 >    virtual void calcForce(RealType& angle);
77          
78 <    double getPotential() {
78 >    RealType getPotential() {
79        return potential_;
80      }
81  
# Line 97 | Line 108 | namespace oopse {
108  
109      TorsionType* torsionType_;
110  
111 <    double potential_;
111 >    RealType potential_;
112    };    
113  
114   }

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