| 44 |
|
#include <fstream> |
| 45 |
|
#include <string> |
| 46 |
|
|
| 47 |
– |
#include "brains/Register.hpp" |
| 47 |
|
#include "brains/SimCreator.hpp" |
| 48 |
|
#include "brains/SimInfo.hpp" |
| 49 |
|
#include "io/DumpReader.hpp" |
| 76 |
|
#include "applications/staticProps/RhoR.hpp" |
| 77 |
|
#include "applications/staticProps/AngleR.hpp" |
| 78 |
|
#include "applications/staticProps/TetrahedralityParam.hpp" |
| 79 |
< |
|
| 79 |
> |
#include "applications/staticProps/TetrahedralityParamZ.hpp" |
| 80 |
|
using namespace OpenMD; |
| 81 |
|
|
| 82 |
|
int main(int argc, char* argv[]){ |
| 83 |
|
|
| 85 |
– |
//register force fields |
| 86 |
– |
registerForceFields(); |
| 84 |
|
|
| 85 |
|
gengetopt_args_info args_info; |
| 86 |
|
|
| 270 |
|
painCave.isFatal = 1; |
| 271 |
|
simError(); |
| 272 |
|
} |
| 273 |
+ |
} else if (args_info.tet_param_z_given) { |
| 274 |
+ |
if (args_info.rcut_given) { |
| 275 |
+ |
analyser = new TetrahedralityParamZ(info, dumpFileName, sele1, |
| 276 |
+ |
args_info.rcut_arg, |
| 277 |
+ |
args_info.nbins_arg); |
| 278 |
+ |
} else { |
| 279 |
+ |
sprintf( painCave.errMsg, |
| 280 |
+ |
"A cutoff radius (rcut) must be specified when calculating Tetrahedrality Parameters"); |
| 281 |
+ |
painCave.severity = OPENMD_ERROR; |
| 282 |
+ |
painCave.isFatal = 1; |
| 283 |
+ |
simError(); |
| 284 |
+ |
} |
| 285 |
|
} else if (args_info.bor_given){ |
| 286 |
|
if (args_info.rcut_given) { |
| 287 |
|
analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg, |
| 350 |
|
if (args_info.step_given) { |
| 351 |
|
analyser->setStep(args_info.step_arg); |
| 352 |
|
} |
| 353 |
< |
|
| 353 |
> |
|
| 354 |
|
analyser->process(); |
| 355 |
|
|
| 356 |
|
delete analyser; |
