| 78 |
|
#include "applications/staticProps/TetrahedralityParam.hpp" |
| 79 |
|
#include "applications/staticProps/TetrahedralityParamZ.hpp" |
| 80 |
|
#include "applications/staticProps/RNEMDStats.hpp" |
| 81 |
+ |
#include "applications/staticProps/NitrileFrequencyMap.hpp" |
| 82 |
|
|
| 83 |
|
using namespace OpenMD; |
| 84 |
|
|
| 268 |
|
painCave.isFatal = 1; |
| 269 |
|
simError(); |
| 270 |
|
} |
| 271 |
< |
} else if (args_info.bor_given){ |
| 271 |
> |
} else if (args_info.ior_given){ |
| 272 |
|
if (args_info.rcut_given) { |
| 273 |
< |
analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg, |
| 273 |
> |
analyser = new IcosahedralOfR(info, dumpFileName, sele1, |
| 274 |
> |
args_info.rcut_arg, |
| 275 |
> |
args_info.nbins_arg, maxLen); |
| 276 |
> |
} else { |
| 277 |
> |
sprintf( painCave.errMsg, |
| 278 |
> |
"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); |
| 279 |
> |
painCave.severity = OPENMD_ERROR; |
| 280 |
> |
painCave.isFatal = 1; |
| 281 |
> |
simError(); |
| 282 |
> |
} |
| 283 |
> |
} else if (args_info.for_given){ |
| 284 |
> |
if (args_info.rcut_given) { |
| 285 |
> |
analyser = new FCCOfR(info, dumpFileName, sele1, args_info.rcut_arg, |
| 286 |
|
args_info.nbins_arg, maxLen); |
| 287 |
|
} else { |
| 288 |
|
sprintf( painCave.errMsg, |
| 327 |
|
} else if (args_info.rnemdrt_given) { |
| 328 |
|
analyser = new RNEMDRTheta(info, dumpFileName, sele1, |
| 329 |
|
args_info.nbins_arg, args_info.nanglebins_arg); |
| 330 |
+ |
} else if (args_info.nitrile_given) { |
| 331 |
+ |
analyser = new NitrileFrequencyMap(info, dumpFileName, sele1, |
| 332 |
+ |
args_info.nbins_arg); |
| 333 |
|
} else if (args_info.p_angle_given) { |
| 334 |
|
if (args_info.sele1_given) { |
| 335 |
|
if (args_info.sele2_given) |
