| 50 |
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#include "utils/simError.h" |
| 51 |
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| 52 |
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#include "applications/dynamicProps/DynamicPropsCmd.h" |
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+ |
#include "applications/dynamicProps/SelectionCorrFunc.hpp" |
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#include "applications/dynamicProps/DipoleCorrFunc.hpp" |
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#include "applications/dynamicProps/RCorrFunc.hpp" |
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#include "applications/dynamicProps/VCorrFunc.hpp" |
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#include "applications/dynamicProps/SystemDipoleCorrFunc.hpp" |
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#include "applications/dynamicProps/MomentumCorrFunc.hpp" |
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| 65 |
– |
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| 66 |
– |
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| 66 |
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using namespace OpenMD; |
| 67 |
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| 68 |
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int main(int argc, char* argv[]){ |
| 98 |
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| 99 |
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if (args_info.sele2_given) { |
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sele2 = args_info.sele2_arg; |
| 101 |
< |
}else { |
| 101 |
> |
} else { |
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char* sele2Env = getenv("SELECTION2"); |
| 103 |
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if (sele2Env) { |
| 104 |
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sele2 = sele2Env; |
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SimCreator creator; |
| 121 |
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SimInfo* info = creator.createSim(dumpFileName, false); |
| 122 |
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|
| 124 |
– |
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| 123 |
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TimeCorrFunc* corrFunc; |
| 124 |
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if(args_info.sdcorr_given){ |
| 125 |
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corrFunc = new SystemDipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize); |
| 126 |
+ |
} else if (args_info.selecorr_given){ |
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corrFunc = new SelectionCorrFunc(info, dumpFileName, sele1, sele2, memSize); |
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} else if (args_info.dcorr_given){ |
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corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize); |
| 130 |
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} else if (args_info.rcorr_given) { |
