| 50 |
|
|
| 51 |
|
#include "applications/dynamicProps/DynamicPropsCmd.h" |
| 52 |
|
#include "applications/dynamicProps/DipoleCorrFunc.hpp" |
| 53 |
+ |
#include "applications/dynamicProps/RMSD.hpp" |
| 54 |
|
#include "applications/dynamicProps/RCorrFunc.hpp" |
| 55 |
|
#include "applications/dynamicProps/VCorrFunc.hpp" |
| 56 |
+ |
#include "applications/dynamicProps/LegendreCorrFunc.hpp" |
| 57 |
|
|
| 58 |
+ |
|
| 59 |
|
using namespace oopse; |
| 60 |
|
|
| 61 |
|
int main(int argc, char* argv[]){ |
| 112 |
|
|
| 113 |
|
|
| 114 |
|
TimeCorrFunc* corrFunc; |
| 115 |
< |
if (args_info.dcorr_given){ |
| 115 |
> |
if (args_info.rmsd_given) { |
| 116 |
> |
corrFunc = new RMSD(info, dumpFileName, sele1, sele2); |
| 117 |
> |
} else if (args_info.dcorr_given){ |
| 118 |
|
corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2); |
| 119 |
|
} else if (args_info.rcorr_given) { |
| 120 |
|
corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2); |
| 121 |
|
} |
| 122 |
|
else if (args_info.vcorr_given) { |
| 123 |
|
corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2); |
| 124 |
+ |
} else if (args_info.lcorr_given) { |
| 125 |
+ |
int order; |
| 126 |
+ |
if (args_info.order_given) |
| 127 |
+ |
order = args_info.order_arg; |
| 128 |
+ |
else { |
| 129 |
+ |
sprintf( painCave.errMsg, |
| 130 |
+ |
"--order must be set if --lcoor is set\n"); |
| 131 |
+ |
painCave.severity = OOPSE_ERROR; |
| 132 |
+ |
painCave.isFatal = 1; |
| 133 |
+ |
simError(); |
| 134 |
+ |
} |
| 135 |
+ |
|
| 136 |
+ |
corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order); |
| 137 |
|
} |
| 138 |
|
|
| 139 |
|
if (args_info.output_given) { |
