ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/minimizers/MinimizerParameterSet.cpp
(Generate patch)

Comparing trunk/src/minimizers/MinimizerParameterSet.cpp (file contents):
Revision 665 by tim, Thu Oct 13 22:26:47 2005 UTC vs.
Revision 1422 by gezelter, Tue Mar 30 15:04:45 2010 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   #include "minimizers/MinimizerParameterSet.hpp"
43  
44 < namespace oopse {
44 > namespace OpenMD {
45  
46    MinimizerParameterSet::MinimizerParameterSet(SimInfo* info) : defaultTolerance(1.0e-8) {
47      setDefaultParameter();
# Line 60 | Line 60 | namespace oopse {
60        setMaxIteration(globals->getMinimizerMaxIter());
61      }
62  
63 <    if (globals->haveMinimizerWriteFrq()){
63 >    if (globals->haveMinimizerWriteFreq()){
64        setMaxIteration(globals->getMinimizerMaxIter());
65      }
66  
67 <    if (globals->haveMinimizerWriteFrq()){
68 <      setWriteFrq(globals->getMinimizerWriteFrq());
67 >    if (globals->haveMinimizerWriteFreq()){
68 >      setWriteFreq(globals->getMinimizerWriteFreq());
69      }
70      
71      if (globals->haveMinimizerStepSize()){
# Line 88 | Line 88 | namespace oopse {
88      stepTol = defaultTolerance;
89      fTol = defaultTolerance;
90      gTol = defaultTolerance;
91 <    writeFrq = maxIteration;
91 >    writeFreq = maxIteration;
92      lsMaxIteration = 50;
93      lsTol = defaultTolerance;
94    }

Diff Legend

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