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root/OpenMD/trunk/src/applications/dynamicProps/DynamicProps.cpp
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Comparing trunk/src/applications/dynamicProps/DynamicProps.cpp (file contents):
Revision 1604 by jmichalk, Mon Aug 8 18:53:40 2011 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

# Line 36 | Line 36
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).                        
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   #include <iostream>
44   #include <fstream>
45   #include <string>
46  
46 – #include "brains/Register.hpp"
47   #include "brains/SimCreator.hpp"
48   #include "brains/SimInfo.hpp"
49   #include "utils/StringUtils.hpp"
# Line 60 | Line 60
60   #include "applications/dynamicProps/EnergyCorrFunc.hpp"
61   #include "applications/dynamicProps/StressCorrFunc.hpp"
62   #include "applications/dynamicProps/SystemDipoleCorrFunc.hpp"
63 + #include "applications/dynamicProps/MomentumCorrFunc.hpp"
64  
65  
66 +
67   using namespace OpenMD;
68  
69   int main(int argc, char* argv[]){
70    
69 –  //register force fields
70 –  registerForceFields();
71 –
71    gengetopt_args_info args_info;
72  
73    //parse the command line option
# Line 116 | Line 115 | int main(int argc, char* argv[]){
115             "Amount of memory being used: %llu bytes\n", memSize);
116    painCave.severity = OPENMD_INFO;
117    painCave.isFatal = 0;
118 <  simError();
119 <    
118 >  simError();    
119 >
120    //parse md file and set up the system
121    SimCreator creator;
122    SimInfo* info = creator.createSim(dumpFileName, false);
# Line 142 | Line 141 | int main(int argc, char* argv[]){
141      corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2, memSize);
142    } else if (args_info.stresscorr_given){
143      corrFunc = new StressCorrFunc(info, dumpFileName, sele1, sele2, memSize);
144 +  } else if (args_info.momentum_given){
145 +    corrFunc = new MomentumCorrFunc(info, dumpFileName, sele1, sele2, memSize);
146    } else if (args_info.lcorr_given) {
147      int order;
148      if (args_info.order_given)

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