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root/OpenMD/branches/development/src/applications/dynamicProps/DynamicProps.cpp
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Comparing branches/development/src/applications/dynamicProps/DynamicProps.cpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

# Line 35 | Line 35
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).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 44 | Line 44
44   #include <fstream>
45   #include <string>
46  
47 – #include "brains/Register.hpp"
47   #include "brains/SimCreator.hpp"
48   #include "brains/SimInfo.hpp"
49   #include "utils/StringUtils.hpp"
50   #include "utils/simError.h"
51  
52   #include "applications/dynamicProps/DynamicPropsCmd.h"
53 + #include "applications/dynamicProps/SelectionCorrFunc.hpp"
54   #include "applications/dynamicProps/DipoleCorrFunc.hpp"
55   #include "applications/dynamicProps/RCorrFunc.hpp"
56   #include "applications/dynamicProps/VCorrFunc.hpp"
# Line 63 | Line 63
63   #include "applications/dynamicProps/SystemDipoleCorrFunc.hpp"
64   #include "applications/dynamicProps/MomentumCorrFunc.hpp"
65  
66 –
67 –
66   using namespace OpenMD;
67  
68   int main(int argc, char* argv[]){
69    
72 –  //register force fields
73 –  registerForceFields();
74 –
70    gengetopt_args_info args_info;
71  
72    //parse the command line option
# Line 103 | Line 98 | int main(int argc, char* argv[]){
98      
99    if (args_info.sele2_given) {
100      sele2 = args_info.sele2_arg;
101 <  }else {
101 >  } else {
102      char* sele2Env = getenv("SELECTION2");
103      if (sele2Env) {
104        sele2 = sele2Env;            
# Line 125 | Line 120 | int main(int argc, char* argv[]){
120    SimCreator creator;
121    SimInfo* info = creator.createSim(dumpFileName, false);
122  
128 –
123    TimeCorrFunc* corrFunc;
124    if(args_info.sdcorr_given){
125      corrFunc = new SystemDipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
126 +  } else if (args_info.selecorr_given){
127 +    corrFunc = new SelectionCorrFunc(info, dumpFileName, sele1, sele2, memSize);
128    } else if (args_info.dcorr_given){
129      corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
130    } else if (args_info.rcorr_given) {

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