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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 1937 by gezelter, Tue Oct 29 16:02:58 2013 UTC vs.
Revision 1998 by gezelter, Fri May 30 19:48:35 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 +  } else if (args_info.multipole_given){
248 +    if (args_info.rcut_given) {
249 +      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      
259    } else if (args_info.tet_param_given) {
260      if (args_info.rcut_given) {  
# Line 267 | Line 280 | int main(int argc, char* argv[]){
280        painCave.isFatal = 1;
281        simError();
282      }
283 <  } else if (args_info.bor_given){
283 >  } else if (args_info.ior_given){
284      if (args_info.rcut_given) {
285 <      analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg,
285 >      analyser = new IcosahedralOfR(info, dumpFileName, sele1,
286 >                                    args_info.rcut_arg,
287 >                                    args_info.nbins_arg, maxLen);
288 >    } else {
289 >      sprintf( painCave.errMsg,
290 >               "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
291 >      painCave.severity = OPENMD_ERROR;
292 >      painCave.isFatal = 1;
293 >      simError();
294 >    }
295 >  } else if (args_info.for_given){
296 >    if (args_info.rcut_given) {
297 >      analyser = new FCCOfR(info, dumpFileName, sele1, args_info.rcut_arg,
298                              args_info.nbins_arg, maxLen);
299      } else {
300        sprintf( painCave.errMsg,
# Line 311 | Line 336 | int main(int argc, char* argv[]){
336      analyser = new RNEMDZ(info, dumpFileName, sele1, args_info.nbins_arg);
337    } else if (args_info.rnemdr_given) {
338      analyser = new RNEMDR(info, dumpFileName, sele1, args_info.nbins_arg);
339 +  } else if (args_info.rnemdrt_given) {
340 +    analyser = new RNEMDRTheta(info, dumpFileName, sele1,
341 +                               args_info.nbins_arg, args_info.nanglebins_arg);
342 +  } else if (args_info.nitrile_given) {
343 +    analyser = new NitrileFrequencyMap(info, dumpFileName, sele1,
344 +                                       args_info.nbins_arg);
345    } else if (args_info.p_angle_given) {
346 <    analyser = new pAngle(info, dumpFileName, sele1, args_info.nbins_arg);
346 >    if (args_info.sele1_given) {    
347 >      if (args_info.sele2_given)
348 >        analyser  = new pAngle(info, dumpFileName, sele1, sele2,
349 >                               args_info.nbins_arg);
350 >      else
351 >        if (args_info.seleoffset_given) {
352 >          if (args_info.seleoffset2_given) {
353 >            analyser  = new pAngle(info, dumpFileName, sele1,
354 >                                   args_info.seleoffset_arg,
355 >                                   args_info.seleoffset2_arg,
356 >                                   args_info.nbins_arg);
357 >          } else {
358 >            analyser  = new pAngle(info, dumpFileName, sele1,
359 >                                   args_info.seleoffset_arg,
360 >                                   args_info.nbins_arg);
361 >          }
362 >        } else
363 >          analyser  = new pAngle(info, dumpFileName, sele1,
364 >                                 args_info.nbins_arg);
365 >    } else {
366 >      sprintf( painCave.errMsg,
367 >               "At least one selection script (--sele1) must be specified when "
368 >               "calculating P(angle) distributions");
369 >      painCave.severity = OPENMD_ERROR;
370 >      painCave.isFatal = 1;
371 >      simError();
372 >    }
373   #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
374    }else if (args_info.hxy_given) {
375      analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg,

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