| 56 |
|
#include "applications/staticProps/GofAngle2.hpp" |
| 57 |
|
#include "applications/staticProps/GofXyz.hpp" |
| 58 |
|
#include "applications/staticProps/P2OrderParameter.hpp" |
| 59 |
+ |
#include "applications/staticProps/RippleOP.hpp" |
| 60 |
|
#include "applications/staticProps/SCDOrderParameter.hpp" |
| 61 |
|
#include "applications/staticProps/DensityPlot.hpp" |
| 62 |
|
#include "applications/staticProps/RhoZ.hpp" |
| 82 |
|
//get the dumpfile name and meta-data file name |
| 83 |
|
std::string dumpFileName = args_info.input_arg; |
| 84 |
|
|
| 84 |
– |
std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md"; |
| 85 |
– |
|
| 85 |
|
|
| 86 |
|
std::string sele1; |
| 87 |
|
std::string sele2; |
| 145 |
|
|
| 146 |
|
//parse md file and set up the system |
| 147 |
|
SimCreator creator; |
| 148 |
< |
SimInfo* info = creator.createSim(mdFileName); |
| 148 |
> |
SimInfo* info = creator.createSim(dumpFileName); |
| 149 |
|
|
| 150 |
< |
double maxLen; |
| 150 |
> |
RealType maxLen; |
| 151 |
|
if (args_info.length_given) { |
| 152 |
|
maxLen = args_info.length_arg; |
| 153 |
|
} else { |
| 176 |
|
} |
| 177 |
|
} else if (args_info.p2_given) { |
| 178 |
|
analyser = new P2OrderParameter(info, dumpFileName, sele1, sele2); |
| 179 |
< |
} else if (args_info.scd_given) { |
| 179 |
> |
} else if (args_info.rp2_given){ |
| 180 |
> |
analyser = new RippleOP(info, dumpFileName, sele1, sele2); |
| 181 |
> |
}else if (args_info.scd_given) { |
| 182 |
|
if (batchMode) { |
| 183 |
|
analyser = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg, |
| 184 |
|
args_info.begin_arg, args_info.end_arg); |