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root/OpenMD/trunk/src/primitives/Torsion.hpp
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Comparing trunk/src/primitives/Torsion.hpp (file contents):
Revision 494 by tim, Wed Apr 13 22:43:43 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 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 < /**
63 < * @class Torsion Torsion.hpp "types/Torsion.hpp"
64 < */
65 < class Torsion {
66 <    public:
67 <        Torsion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, TorsionType* tt);
68 <        virtual ~Torsion() {}
69 <        virtual void calcForce();
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 >   */
72 >  class Torsion {
73 >  public:
74 >    Torsion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, TorsionType* tt);
75 >    virtual ~Torsion() {}
76 >    virtual void calcForce(RealType& angle);
77          
78 <        double getPotential() {
79 <            return potential_;
80 <        }
78 >    RealType getPotential() {
79 >      return potential_;
80 >    }
81  
82 <        Atom* getAtomA() {
83 <            return atom1_;
84 <        }
82 >    Atom* getAtomA() {
83 >      return atom1_;
84 >    }
85  
86 <        Atom* getAtomB() {
87 <            return atom2_;
88 <        }
86 >    Atom* getAtomB() {
87 >      return atom2_;
88 >    }
89  
90 <        Atom* getAtomC() {
91 <            return atom3_;
92 <        }
90 >    Atom* getAtomC() {
91 >      return atom3_;
92 >    }
93  
94 <        Atom* getAtomD() {
95 <            return atom4_;
96 <        }
94 >    Atom* getAtomD() {
95 >      return atom4_;
96 >    }
97  
98 <        TorsionType * getTorsionType() {
99 <            return torsionType_;
100 <        }
98 >    TorsionType * getTorsionType() {
99 >      return torsionType_;
100 >    }
101          
102 <    protected:
102 >  protected:
103  
104 <        Atom* atom1_;
105 <        Atom* atom2_;
106 <        Atom* atom3_;
107 <        Atom* atom4_;
104 >    Atom* atom1_;
105 >    Atom* atom2_;
106 >    Atom* atom3_;
107 >    Atom* atom4_;
108  
109 <        TorsionType* torsionType_;
109 >    TorsionType* torsionType_;
110  
111 <        double potential_;
112 < };    
111 >    RealType potential_;
112 >  };    
113  
114   }
115   #endif //PRIMITIVES_TORSION_HPP

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