| 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[]){ |
| 93 |
|
std::string dumpFileName = args_info.input_arg; |
| 94 |
|
std::string sele1; |
| 95 |
|
std::string sele2; |
| 96 |
– |
bool userSpecifiedSelect1; |
| 97 |
– |
bool userSpecifiedSelect2; |
| 96 |
|
|
| 97 |
|
// check the first selection argument, or set it to the environment |
| 98 |
|
// variable, or failing that, set it to "select all" |
| 259 |
|
} else if (args_info.tet_param_given) { |
| 260 |
|
if (args_info.rcut_given) { |
| 261 |
|
analyser = new TetrahedralityParam(info, dumpFileName, sele1, |
| 262 |
+ |
args_info.rcut_arg, |
| 263 |
+ |
args_info.nbins_arg); |
| 264 |
+ |
} else { |
| 265 |
+ |
sprintf( painCave.errMsg, |
| 266 |
+ |
"A cutoff radius (rcut) must be specified when calculating Tetrahedrality Parameters"); |
| 267 |
+ |
painCave.severity = OPENMD_ERROR; |
| 268 |
+ |
painCave.isFatal = 1; |
| 269 |
+ |
simError(); |
| 270 |
+ |
} |
| 271 |
+ |
} else if (args_info.tet_param_z_given) { |
| 272 |
+ |
if (args_info.rcut_given) { |
| 273 |
+ |
analyser = new TetrahedralityParamZ(info, dumpFileName, sele1, |
| 274 |
|
args_info.rcut_arg, |
| 275 |
|
args_info.nbins_arg); |
| 276 |
|
} else { |
| 348 |
|
if (args_info.step_given) { |
| 349 |
|
analyser->setStep(args_info.step_arg); |
| 350 |
|
} |
| 351 |
< |
|
| 351 |
> |
|
| 352 |
|
analyser->process(); |
| 353 |
|
|
| 354 |
|
delete analyser; |
