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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 1875 by gezelter, Fri May 17 14:41:42 2013 UTC vs.
trunk/src/applications/staticProps/SpatialStatistics.cpp (file contents), Revision 1945 by gezelter, Thu Nov 7 16:42:46 2013 UTC

# Line 43 | Line 43
43   #include "applications/staticProps/SpatialStatistics.hpp"
44   #include "io/DumpReader.hpp"
45   #include "primitives/Molecule.hpp"
46 + #ifdef _MSC_VER
47 + #define isnan(x) _isnan((x))
48 + #define isinf(x) (!_finite(x) && !_isnan(x))
49 + #endif
50  
51   namespace OpenMD {
52    
# Line 137 | Line 141 | namespace OpenMD {
141        processStuntDouble( sd, bin );
142  
143        dynamic_cast<Accumulator *>(counts_->accumulator[bin])->add(1);
144 <    }      
144 >    }
145    }
146    
147  
# Line 319 | Line 323 | namespace OpenMD {
323    }
324  
325    SlabStatistics::~SlabStatistics() {
322 –    delete z_;
326    }
327  
328  
329    void SlabStatistics::processFrame(int istep) {
330      RealType z;
331 +
332      hmat_ = currentSnapshot_->getHmat();
333      for (int i = 0; i < nBins_; i++) {
334        z = (((RealType)i + 0.5) / (RealType)nBins_) * hmat_(2,2);
# Line 350 | Line 354 | namespace OpenMD {
354      SpatialStatistics(info, filename, sele, nbins), coordinateOrigin_(V3Zero) {
355      
356      binWidth_ = 1.0;
357 +
358 +    Globals* simParams = info->getSimParams();
359 +    RNEMDParameters* rnemdParams = simParams->getRNEMDParameters();
360 +    bool hasCoordinateOrigin = rnemdParams->haveCoordinateOrigin();
361      
362 +    if (hasCoordinateOrigin) {
363 +      coordinateOrigin_ = rnemdParams->getCoordinateOrigin();
364 +    } else {
365 +      coordinateOrigin_ = V3Zero;
366 +    }
367 +    
368      r_ = new OutputData;
369      r_->units =  "Angstroms";
370      r_->title =  "R";
# Line 368 | Line 382 | namespace OpenMD {
382    }
383  
384    ShellStatistics::~ShellStatistics() {
371 –    delete r_;
385    }
386  
387 <  int ShellStatistics::getBin(Vector3d pos) {    
387 >  int ShellStatistics::getBin(Vector3d pos) {
388      Vector3d rPos = pos - coordinateOrigin_;
389      return int(rPos.length() / binWidth_);
390    }

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