ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/primitives/Torsion.hpp
(Generate patch)

Comparing trunk/src/primitives/Torsion.hpp (file contents):
Revision 494 by tim, Wed Apr 13 22:43:43 2005 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 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 6 | Line 6
6   * redistribute this software in source and binary code form, provided
7   * that the following conditions are met:
8   *
9 < * 1. Acknowledgement of the program authors must be made in any
10 < *    publication of scientific results based in part on use of the
11 < *    program.  An acceptable form of acknowledgement is citation of
12 < *    the article in which the program was described (Matthew
13 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 < *    Parallel Simulation Engine for Molecular Dynamics,"
16 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 < *
18 < * 2. Redistributions of source code must retain the above copyright
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
12 > * 2. Redistributions in binary form must reproduce the above copyright
13   *    notice, this list of conditions and the following disclaimer in the
14   *    documentation and/or other materials provided with the
15   *    distribution.
# Line 37 | Line 28
28   * arising out of the use of or inability to use software, even if the
29   * University of Notre Dame has been advised of the possibility of
30   * such damages.
31 + *
32 + * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33 + * research, please cite the appropriate papers when you publish your
34 + * work.  Good starting points are:
35 + *                                                                      
36 + * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37 + * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 + * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 + * [4]  Vardeman & Gezelter, in progress (2009).                        
40   */
41  
42   /**
# Line 53 | Line 53
53  
54   #include "types/TorsionType.hpp"
55  
56 < namespace oopse {
56 > namespace OpenMD {
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

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines