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root/OpenMD/trunk/src/applications/staticProps/TetrahedralityParamXYZ.cpp
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Comparing trunk/src/applications/staticProps/TetrahedralityParamXYZ.cpp (file contents):
Revision 2017 by gezelter, Tue Sep 2 18:31:44 2014 UTC vs.
Revision 2071 by gezelter, Sat Mar 7 21:41:51 2015 UTC

# Line 59 | Line 59 | namespace OpenMD {
59                                                   RealType rCut,
60                                                   RealType voxelSize,
61                                                   RealType gaussWidth)
62 <    : StaticAnalyser(info, filename), selectionScript1_(sele1),
63 <      evaluator1_(info), seleMan1_(info), selectionScript2_(sele2),
64 <      evaluator2_(info), seleMan2_(info), rCut_(rCut), voxelSize_(voxelSize),
65 <      gaussWidth_(gaussWidth) {
62 >    : StaticAnalyser(info, filename),
63 >      selectionScript1_(sele1), selectionScript2_(sele2),
64 >      seleMan1_(info),  seleMan2_(info), evaluator1_(info), evaluator2_(info),
65 >      rCut_(rCut), voxelSize_(voxelSize), gaussWidth_(gaussWidth) {
66      
67      evaluator1_.loadScriptString(sele1);
68      if (!evaluator1_.isDynamic()) {
# Line 123 | Line 123 | namespace OpenMD {
123  
124      int kMax = int(5.0 * gaussWidth_ / voxelSize_);
125      int kSqLim = kMax*kMax;
126 <    cerr << "gw = " << gaussWidth_ << " vS = " << voxelSize_ << " kMax = " << kMax << " kSqLim = " << kSqLim << "\n";
126 >    cerr << "gw = " << gaussWidth_ << " vS = " << voxelSize_ << " kMax = "
127 >         << kMax << " kSqLim = " << kSqLim << "\n";
128      
129      DumpReader reader(info_, dumpFilename_);    
130      int nFrames = reader.getNFrames();
# Line 297 | Line 298 | namespace OpenMD {
298      if (qXYZstream.is_open()) {
299        qXYZstream <<  "# AmiraMesh ASCII 1.0\n\n";
300        qXYZstream <<  "# Dimensions in x-, y-, and z-direction\n";
301 <      qXYZstream <<  "  define Lattice " << hist_.size() << " " << hist_[0].size() << " " << hist_[0][0].size() << "\n";
301 >      qXYZstream <<  "  define Lattice " << hist_.size() << " "
302 >                 << hist_[0].size() << " " << hist_[0][0].size() << "\n";
303        
304        qXYZstream <<  "Parameters {\n";
305        qXYZstream <<  "    CoordType \"uniform\",\n";
# Line 311 | Line 313 | namespace OpenMD {
313        
314        qXYZstream <<  "@1\n";
315  
316 <      int xsize = hist_.size();
317 <      int ysize = hist_[0].size();
318 <      int zsize = hist_[0][0].size();
317 <      
318 <      for (unsigned int k = 0; k < zsize; ++k) {
319 <        for(unsigned int j = 0; j < ysize; ++j) {
320 <          for(unsigned int i = 0; i < xsize; ++i) {
316 >      for (std::size_t k = 0; k < hist_[0][0].size(); ++k) {
317 >        for(std::size_t j = 0; j < hist_[0].size(); ++j) {
318 >          for(std::size_t i = 0; i < hist_.size(); ++i) {
319              qXYZstream << hist_[i][j][k] << " ";
320  
321              //qXYZstream.write(reinterpret_cast<char *>( &hist_[i][j][k] ),

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