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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 1879 by gezelter, Sun Jun 16 15:15:42 2013 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 111 | Line 113 | int main(int argc, char* argv[]){
113    }
114    
115    // check the second selection argument, or set it to the environment
116 <  // variable, or failing that, set it to "select all"
116 >  // variable, or failing that, set it to the first selection
117    
118    if (args_info.sele2_given) {
119      sele2 = args_info.sele2_arg;
120    } else {
121 <    char* sele2Env = getenv("SELECTION1");
121 >    char* sele2Env = getenv("SELECTION2");
122      if (sele2Env) {
123        sele2 = sele2Env;            
124      } else {
# 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 311 | Line 327 | int main(int argc, char* argv[]){
327      analyser = new RNEMDZ(info, dumpFileName, sele1, args_info.nbins_arg);
328    } else if (args_info.rnemdr_given) {
329      analyser = new RNEMDR(info, dumpFileName, sele1, args_info.nbins_arg);
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 <    analyser = new pAngle(info, dumpFileName, sele1, args_info.nbins_arg);
337 >    if (args_info.sele1_given) {    
338 >      if (args_info.sele2_given)
339 >        analyser  = new pAngle(info, dumpFileName, sele1, sele2,
340 >                               args_info.nbins_arg);
341 >      else
342 >        if (args_info.seleoffset_given) {
343 >          if (args_info.seleoffset2_given) {
344 >            analyser  = new pAngle(info, dumpFileName, sele1,
345 >                                   args_info.seleoffset_arg,
346 >                                   args_info.seleoffset2_arg,
347 >                                   args_info.nbins_arg);
348 >          } else {
349 >            analyser  = new pAngle(info, dumpFileName, sele1,
350 >                                   args_info.seleoffset_arg,
351 >                                   args_info.nbins_arg);
352 >          }
353 >        } else
354 >          analyser  = new pAngle(info, dumpFileName, sele1,
355 >                                 args_info.nbins_arg);
356 >    } else {
357 >      sprintf( painCave.errMsg,
358 >               "At least one selection script (--sele1) must be specified when "
359 >               "calculating P(angle) distributions");
360 >      painCave.severity = OPENMD_ERROR;
361 >      painCave.isFatal = 1;
362 >      simError();
363 >    }
364   #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
365    }else if (args_info.hxy_given) {
366      analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg,

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