ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/integrators/Integrator.hpp
(Generate patch)

Comparing trunk/src/integrators/Integrator.hpp (file contents):
Revision 1360 by cli2, Mon Sep 7 16:31:51 2009 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 57 | Line 57
57   #include "integrators/Velocitizer.hpp"
58   #include "integrators/RNEMD.hpp"
59  
60 < namespace oopse {
60 > namespace OpenMD {
61  
62  
63    /**
# Line 88 | Line 88 | namespace oopse {
88      }
89  
90      void setVelocitizer(Velocitizer* velocitizer) {
91 <      if (velocitizer_ != velocitizer && velocitizer_  != NULL) {
91 >      if (velocitizer_ != velocitizer && velocitizer_ != NULL) {
92          delete velocitizer_;
93        }
94 <      velocitizer_  = velocitizer;
94 >      velocitizer_ = velocitizer;
95      }
96  
97      void setRNEMD(RNEMD* rnemd) {
98        if (rnemd_ != rnemd && rnemd_  != NULL) {
99          delete rnemd_;
100        }
101 <      rnemd_  = rnemd;
101 >      rnemd_ = rnemd;
102      }
103 <        
103 >    
104    protected:
105  
106      Integrator(SimInfo* info);
# Line 135 | Line 135 | namespace oopse {
135      RealType statusTime;
136      RealType thermalTime;
137      RealType resetTime;
138 <    RealType RNEMD_swapTime;
138 >    RealType RNEMD_exchangeTime;
139      RealType dt;
140  
141      Snapshot* currentSnapshot_; //During the integration, the address of currentSnapshot Will not change

Diff Legend

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