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Comparing trunk/src/brains/ForceManager.hpp (file contents):
Revision 749 by tim, Wed Nov 16 23:10:02 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 52 | Line 52
52  
53   #include "brains/SimInfo.hpp"
54   #include "primitives/Molecule.hpp"
55 < namespace oopse {
55 > namespace OpenMD {
56    /**
57     * @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
58 <   * ForceManager is responsible for calculating the short range interactions (c++) and
59 <   * long range interactions(fortran). If fortran side is not setup before the force calculation,
60 <   * call SimInfo's update function to settle it down.
61 <   * @note the reason we delay fortran side's setup is that some applications (Dump2XYZ etc.)
62 <   * may not need force calculation, why bother?
58 >   * ForceManager is responsible for calculating the short range
59 >   * interactions (C++) and long range interactions (Fortran). If the
60 >   * Fortran side is not set up before the force calculation, call
61 >   * SimInfo's update function to settle it down.
62 >   *
63 >   * @note the reason we delay fortran side's setup is that some
64 >   * applications (Dump2XYZ etc.) may not need force calculation, so why
65 >   * bother?
66     */
67    class ForceManager {
68  
# Line 68 | Line 71 | namespace oopse {
71          
72      virtual ~ForceManager() {}
73  
74 <    //public virtual function should be avoided
75 <    /**@todo need refactory */
74 >    // public virtual functions should be avoided
75 >    /**@todo needs refactoring */
76      virtual void calcForces(bool needPotential, bool needStress);
77  
78      virtual void init() {}
# Line 81 | Line 84 | namespace oopse {
84  
85      virtual void calcLongRangeInteraction(bool needPotential, bool needStress);
86  
87 <    virtual void postCalculation();
87 >    virtual void postCalculation(bool needStress);
88  
89      SimInfo * info_;        
90  
91      std::map<Bend*, BendDataSet> bendDataSets;
92      std::map<Torsion*, TorsionDataSet> torsionDataSets;
93 +    std::map<Inversion*, InversionDataSet> inversionDataSets;
94 +    Mat3x3d tau;
95      
96    };
97  
98 < } //end namespace oopse
98 > } //end namespace OpenMD
99   #endif //BRAINS_FORCEMANAGER_HPP

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