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root/OpenMD/trunk/src/applications/staticProps/GofXyz.cpp
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Comparing trunk/src/applications/staticProps/GofXyz.cpp (file contents):
Revision 311 by tim, Thu Feb 10 22:37:21 2005 UTC vs.
Revision 360 by tim, Thu Feb 17 16:21:07 2005 UTC

# Line 46 | Line 46 | namespace oopse {
46  
47   namespace oopse {
48  
49 < GofXyz::GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2)
50 <    : RadialDistrFunc(info, filename, sele1, sele2){
49 > GofXyz::GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len, int nrbins)
50 >    : RadialDistrFunc(info, filename, sele1, sele2), len_(len), nRBins_(nrbins) {
51      setOutputName(getPrefix(filename) + ".gxyz");
52  
53 +    deltaR_ = len_ / nRBins_;
54 +    
55 +    histogram_.resize(nRBins_);
56 +    for (int i = 0 ; i < nRBins_; ++i) {
57 +        histogram_[i].resize(nRBins_);
58 +        for(int j = 0; j < nRBins_; ++j) {
59 +            histogram_[i][j].resize(nRBins_);
60 +        }
61 +    }  
62   }
63  
64  
# Line 138 | Line 147 | void GofXyz::writeRdf() {
147          
148      } else {
149  
150 <
150 >        sprintf(painCave.errMsg, "GofXyz: unable to open %s\n", outputFilename_.c_str());
151 >        painCave.isFatal = 1;
152 >        simError();  
153      }
154  
155      rdfStream.close();

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