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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 1998 by gezelter, Fri May 30 19:48:35 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 245 | Line 246 | int main(int argc, char* argv[]){
246        simError();
247      }
248    } else if (args_info.multipole_given){
249 <    if (args_info.rcut_given) {
250 <      analyser = new MultipoleSum(info, dumpFileName, sele1,
250 <                                        args_info.rcut_arg);
251 <    } else {
252 <      sprintf( painCave.errMsg,
253 <               "A cutoff radius (rcut) must be specified when calculating Multipole Sums");
254 <      painCave.severity = OPENMD_ERROR;
255 <      painCave.isFatal = 1;
256 <      simError();
257 <    }
258 <    
249 >    analyser = new MultipoleSum(info, dumpFileName, sele1,
250 >                                maxLen, args_info.nbins_arg);
251    } else if (args_info.tet_param_given) {
252      if (args_info.rcut_given) {  
253        analyser = new TetrahedralityParam(info, dumpFileName, sele1,
# Line 280 | Line 272 | int main(int argc, char* argv[]){
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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