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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 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# 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 + 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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