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root/OpenMD/trunk/src/applications/staticProps/StaticProps.cpp
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Comparing trunk/src/applications/staticProps/StaticProps.cpp (file contents):
Revision 1999 by gezelter, Sat May 31 21:00:46 2014 UTC vs.
Revision 2015 by gezelter, Wed Aug 13 20:42:43 2014 UTC

# Line 77 | Line 77
77   #include "applications/staticProps/AngleR.hpp"
78   #include "applications/staticProps/TetrahedralityParam.hpp"
79   #include "applications/staticProps/TetrahedralityParamZ.hpp"
80 + #include "applications/staticProps/TetrahedralityParamXYZ.hpp"
81   #include "applications/staticProps/RNEMDStats.hpp"
82   #include "applications/staticProps/NitrileFrequencyMap.hpp"
83   #include "applications/staticProps/MultipoleSum.hpp"
# Line 267 | Line 268 | int main(int argc, char* argv[]){
268      } else {
269        sprintf( painCave.errMsg,
270                 "A cutoff radius (rcut) must be specified when calculating Tetrahedrality Parameters");
271 +      painCave.severity = OPENMD_ERROR;
272 +      painCave.isFatal = 1;
273 +      simError();
274 +    }
275 +  } else if (args_info.tet_param_xyz_given) {
276 +    if (!args_info.rcut_given) {
277 +      sprintf( painCave.errMsg,
278 +               "A cutoff radius (rcut) must be specified when calculating"
279 +               " Tetrahedrality Parameters");
280 +      painCave.severity = OPENMD_ERROR;
281 +      painCave.isFatal = 1;
282 +      simError();
283 +    }
284 +    if (!args_info.voxelSize_given) {
285 +      sprintf( painCave.errMsg,
286 +               "A voxel size must be specified when calculating"
287 +               " volume-resolved Tetrahedrality Parameters");
288        painCave.severity = OPENMD_ERROR;
289        painCave.isFatal = 1;
290        simError();
291      }
292 +    if (!args_info.gaussWidth_given) {
293 +      sprintf( painCave.errMsg,
294 +               "A gaussian width must be specified when calculating"
295 +               " volume-resolved Tetrahedrality Parameters");
296 +      painCave.severity = OPENMD_ERROR;
297 +      painCave.isFatal = 1;
298 +      simError();
299 +    }
300 +    analyser = new TetrahedralityParamXYZ(info, dumpFileName, sele1, sele2,
301 +                                          args_info.rcut_arg,
302 +                                          args_info.voxelSize_arg,
303 +                                          args_info.gaussWidth_arg);
304    } else if (args_info.ior_given){
305      if (args_info.rcut_given) {
306        analyser = new IcosahedralOfR(info, dumpFileName, sele1,

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