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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 1991 by gezelter, Wed Apr 23 20:34:17 2014 UTC vs.
Revision 1999 by gezelter, Sat May 31 21:00:46 2014 UTC

# Line 78 | Line 78
78   #include "applications/staticProps/TetrahedralityParam.hpp"
79   #include "applications/staticProps/TetrahedralityParamZ.hpp"
80   #include "applications/staticProps/RNEMDStats.hpp"
81 + #include "applications/staticProps/NitrileFrequencyMap.hpp"
82 + #include "applications/staticProps/MultipoleSum.hpp"
83  
84   using namespace OpenMD;
85  
# Line 242 | Line 244 | int main(int argc, char* argv[]){
244        painCave.isFatal = 1;
245        simError();
246      }
247 <    
247 >  } else if (args_info.multipole_given){
248 >    analyser = new MultipoleSum(info, dumpFileName, sele1,
249 >                                maxLen, args_info.nbins_arg);
250    } else if (args_info.tet_param_given) {
251      if (args_info.rcut_given) {  
252        analyser = new TetrahedralityParam(info, dumpFileName, sele1,
# Line 267 | Line 271 | int main(int argc, char* argv[]){
271        painCave.isFatal = 1;
272        simError();
273      }
274 <  } else if (args_info.bor_given){
274 >  } else if (args_info.ior_given){
275      if (args_info.rcut_given) {
276 <      analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg,
276 >      analyser = new IcosahedralOfR(info, dumpFileName, sele1,
277 >                                    args_info.rcut_arg,
278 >                                    args_info.nbins_arg, maxLen);
279 >    } else {
280 >      sprintf( painCave.errMsg,
281 >               "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
282 >      painCave.severity = OPENMD_ERROR;
283 >      painCave.isFatal = 1;
284 >      simError();
285 >    }
286 >  } else if (args_info.for_given){
287 >    if (args_info.rcut_given) {
288 >      analyser = new FCCOfR(info, dumpFileName, sele1, args_info.rcut_arg,
289                              args_info.nbins_arg, maxLen);
290      } else {
291        sprintf( painCave.errMsg,
# Line 314 | Line 330 | int main(int argc, char* argv[]){
330    } else if (args_info.rnemdrt_given) {
331      analyser = new RNEMDRTheta(info, dumpFileName, sele1,
332                                 args_info.nbins_arg, args_info.nanglebins_arg);
333 +  } else if (args_info.nitrile_given) {
334 +    analyser = new NitrileFrequencyMap(info, dumpFileName, sele1,
335 +                                       args_info.nbins_arg);
336    } else if (args_info.p_angle_given) {
337      if (args_info.sele1_given) {    
338        if (args_info.sele2_given)

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