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Comparing:
trunk/src/primitives/StuntDouble.cpp (file contents), Revision 1024 by tim, Wed Aug 30 18:42:29 2006 UTC vs.
branches/development/src/primitives/StuntDouble.cpp (file contents), Revision 1839 by gezelter, Fri Jan 25 15:21:04 2013 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 + * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   /**
# Line 48 | Line 49
49  
50   #include "primitives/StuntDouble.hpp"
51  
52 < namespace oopse {
52 > namespace OpenMD {
53  
54    StuntDouble::StuntDouble(ObjectType objType, DataStoragePointer storage) :
55      objType_(objType), storage_(storage), snapshotMan_(NULL),    
# Line 60 | Line 61 | namespace oopse {
61  
62    }
63  
64 <  void StuntDouble::zeroForcesAndTorques() {
65 <    setFrc(V3Zero);
66 <    setTrq(V3Zero);
64 >  void StuntDouble::zeroForcesAndTorques() {    
65 >    int sl = (snapshotMan_->getCurrentSnapshot()->*storage_).getStorageLayout();
66 >
67 >    if (sl & DataStorage::dslForce)
68 >      setFrc(V3Zero);
69 >    if (sl & DataStorage::dslTorque)
70 >      setTrq(V3Zero);
71 >    if (sl & DataStorage::dslParticlePot)
72 >      setParticlePot(0.0);
73 >    if (sl & DataStorage::dslFlucQForce)
74 >      setFlucQFrc(0.0);
75 >    if (sl & DataStorage::dslElectricField)
76 >      setElectricField(V3Zero);
77    }
78    void StuntDouble::addProperty(GenericData* genData) {
79      properties_.addProperty(genData);  

Comparing:
trunk/src/primitives/StuntDouble.cpp (property svn:keywords), Revision 1024 by tim, Wed Aug 30 18:42:29 2006 UTC vs.
branches/development/src/primitives/StuntDouble.cpp (property svn:keywords), Revision 1839 by gezelter, Fri Jan 25 15:21:04 2013 UTC

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