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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 749 by tim, Wed Nov 16 23:10:02 2005 UTC

# Line 54 | Line 54 | namespace oopse {
54   #include "types/TorsionType.hpp"
55  
56   namespace oopse {
57 + struct TorsionData {
58 +    double angle;
59 +    double potential;
60 + };
61  
62 + struct TorsionDataSet {
63 +    double 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(double& angle);
77          
78      double getPotential() {
79        return potential_;

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