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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 916 by tim, Fri Mar 24 16:49:09 2006 UTC vs.
Revision 1245 by chuckv, Tue May 27 16:39:06 2008 UTC

# Line 50 | Line 50
50  
51   #include "applications/dynamicProps/DynamicPropsCmd.h"
52   #include "applications/dynamicProps/DipoleCorrFunc.hpp"
53 – #include "applications/dynamicProps/RMSD.hpp"
53   #include "applications/dynamicProps/RCorrFunc.hpp"
54   #include "applications/dynamicProps/VCorrFunc.hpp"
55   #include "applications/dynamicProps/LegendreCorrFunc.hpp"
56 + #include "applications/dynamicProps/RadialRCorrFunc.hpp"
57 + #include "applications/dynamicProps/ThetaCorrFunc.hpp"
58 + #include "applications/dynamicProps/DirectionalRCorrFunc.hpp"
59 + #include "applications/dynamicProps/EnergyCorrFunc.hpp"
60  
61  
62   using namespace oopse;
# Line 73 | Line 76 | int main(int argc, char* argv[]){
76  
77    //get the dumpfile name and meta-data file name
78    std::string dumpFileName = args_info.input_arg;
76 –
77 –  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
78 –
79      
80    std::string sele1;
81    std::string sele2;
# Line 108 | Line 108 | int main(int argc, char* argv[]){
108  
109    //parse md file and set up the system
110    SimCreator creator;
111 <  SimInfo* info = creator.createSim(mdFileName, false);
111 >  SimInfo* info = creator.createSim(dumpFileName, false);
112  
113  
114    TimeCorrFunc* corrFunc;
115 <  if (args_info.rmsd_given) {
116 <    corrFunc = new RMSD(info, dumpFileName, sele1, sele2);
117 <  } else if (args_info.dcorr_given){
115 >  if (args_info.dcorr_given){
116      corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2);
117    } else if (args_info.rcorr_given) {
118      corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2);
119 <  }
120 <  else if (args_info.vcorr_given) {
119 >  } else if (args_info.r_rcorr_given) {
120 >    corrFunc = new RadialRCorrFunc(info, dumpFileName, sele1, sele2);
121 >  } else if (args_info.thetacorr_given) {
122 >    corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2);
123 >  } else if (args_info.drcorr_given) {
124 >    corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2);
125 >  } else if (args_info.vcorr_given) {
126      corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2);
127 +  } else if (args_info.helfandEcorr_given){
128 +    corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2);  
129    } else if (args_info.lcorr_given) {
130      int order;
131      if (args_info.order_given)

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