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root/OpenMD/trunk/src/applications/staticProps/SpatialStatistics.cpp
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Comparing branches/development/src/applications/staticProps/SpatialStatistics.cpp (file contents):
Revision 1865 by gezelter, Wed Apr 17 18:24:08 2013 UTC vs.
Revision 1875 by gezelter, Fri May 17 14:41:42 2013 UTC

# Line 221 | Line 221 | namespace OpenMD {
221      int n = dat->accumulator[bin]->count();
222      if (n == 0) return;
223  
224 –    RealType r;
225 –    Vector3d v;
226 –
224      if( dat->dataType == odtReal ) {
225 +      RealType r;
226        dynamic_cast<Accumulator*>(dat->accumulator[bin])->getAverage(r);      
227        if (isinf(r) || isnan(r) ) {      
228          sprintf( painCave.errMsg,
229                   "SpatialStatistics detected a numerical error writing:\n"
230 <                 "\t%s for bin %d",
230 >                 "\t%s for bin %u",
231                   dat->title.c_str(), bin);
232          painCave.isFatal = 1;
233          simError();
# Line 238 | Line 236 | namespace OpenMD {
236        os << "\t" << r;      
237  
238      } else if ( dat->dataType == odtVector3 ) {
239 +      Vector3d v;
240        dynamic_cast<VectorAccumulator*>(dat->accumulator[bin])->getAverage(v);
241        if (isinf(v[0]) || isnan(v[0]) ||
242            isinf(v[1]) || isnan(v[1]) ||
243            isinf(v[2]) || isnan(v[2]) ) {      
244          sprintf( painCave.errMsg,
245                   "SpatialStatistics detected a numerical error writing:\n"
246 <                 "\t%s for bin %d",
246 >                 "\t%s for bin %u",
247                   dat->title.c_str(), bin);
248          painCave.isFatal = 1;
249          simError();
# Line 260 | Line 259 | namespace OpenMD {
259      int n = dat->accumulator[bin]->count();
260      if (n == 0) return;
261  
263 –    RealType r;
264 –    Vector3d v;
265 –
262      if( dat->dataType == odtReal ) {
263 +      RealType r;
264        dynamic_cast<Accumulator*>(dat->accumulator[bin])->getStdDev(r);      
265        if (isinf(r) || isnan(r) ) {      
266          sprintf( painCave.errMsg,
267                   "SpatialStatistics detected a numerical error writing:\n"
268 <                 "\tstandard deviation of %s for bin %d",
268 >                 "\tstandard deviation of %s for bin %u",
269                   dat->title.c_str(), bin);
270          painCave.isFatal = 1;
271          simError();
# Line 277 | Line 274 | namespace OpenMD {
274        os << "\t" << r;      
275  
276      } else if ( dat->dataType == odtVector3 ) {
277 +      Vector3d v;
278        dynamic_cast<VectorAccumulator*>(dat->accumulator[bin])->getStdDev(v);
279        if (isinf(v[0]) || isnan(v[0]) ||
280            isinf(v[1]) || isnan(v[1]) ||
281            isinf(v[2]) || isnan(v[2]) ) {      
282          sprintf( painCave.errMsg,
283                   "SpatialStatistics detected a numerical error writing:\n"
284 <                 "\tstandard deviation of %s for bin %d",
284 >                 "\tstandard deviation of %s for bin %u",
285                   dat->title.c_str(), bin);
286          painCave.isFatal = 1;
287          simError();
# Line 320 | Line 318 | namespace OpenMD {
318      data_.push_back(z_);
319    }
320  
321 +  SlabStatistics::~SlabStatistics() {
322 +    delete z_;
323 +  }
324 +
325 +
326    void SlabStatistics::processFrame(int istep) {
327      RealType z;
328      hmat_ = currentSnapshot_->getHmat();
# Line 342 | Line 345 | namespace OpenMD {
345      return int(nBins_ * (pos.z() / hmat_(2,2) + 0.5)) % nBins_;  
346    }
347  
345 –
348    ShellStatistics::ShellStatistics(SimInfo* info, const string& filename,
349                                     const string& sele, int nbins) :
350 <    SpatialStatistics(info, filename, sele, nbins){
350 >    SpatialStatistics(info, filename, sele, nbins), coordinateOrigin_(V3Zero) {
351      
350 –    coordinateOrigin_ = V3Zero;
352      binWidth_ = 1.0;
353 <
353 >    
354      r_ = new OutputData;
355      r_->units =  "Angstroms";
356      r_->title =  "R";
# Line 366 | Line 367 | namespace OpenMD {
367      }
368    }
369  
370 +  ShellStatistics::~ShellStatistics() {
371 +    delete r_;
372 +  }
373 +
374    int ShellStatistics::getBin(Vector3d pos) {    
375      Vector3d rPos = pos - coordinateOrigin_;
376      return int(rPos.length() / binWidth_);

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