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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 1992 by gezelter, Thu Apr 24 17:30:00 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"
84  
85   using namespace OpenMD;
86  
# Line 242 | Line 245 | int main(int argc, char* argv[]){
245        painCave.isFatal = 1;
246        simError();
247      }
248 <    
248 >  } else if (args_info.multipole_given){
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 267 | 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,
# Line 326 | Line 360 | int main(int argc, char* argv[]){
360    } else if (args_info.rnemdrt_given) {
361      analyser = new RNEMDRTheta(info, dumpFileName, sele1,
362                                 args_info.nbins_arg, args_info.nanglebins_arg);
363 +  } else if (args_info.nitrile_given) {
364 +    analyser = new NitrileFrequencyMap(info, dumpFileName, sele1,
365 +                                       args_info.nbins_arg);
366    } else if (args_info.p_angle_given) {
367      if (args_info.sele1_given) {    
368        if (args_info.sele2_given)

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