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root/OpenMD/trunk/src/applications/staticProps/GofAngle2.cpp
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Comparing trunk/src/applications/staticProps/GofAngle2.cpp (file contents):
Revision 360 by tim, Thu Feb 17 16:21:07 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

# Line 46 | Line 46 | namespace oopse {
46  
47   namespace oopse {
48  
49 < GofAngle2::GofAngle2(SimInfo* info, const std::string& filename, const std::string& sele1,
50 <    const std::string& sele2, int nangleBins)
49 >  GofAngle2::GofAngle2(SimInfo* info, const std::string& filename, const std::string& sele1,
50 >                       const std::string& sele2, int nangleBins)
51      : RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins) {
52  
53 <    setOutputName(getPrefix(filename) + ".gto");
53 >      setOutputName(getPrefix(filename) + ".gto");
54  
55 <    deltaCosAngle_ = 2.0 / nAngleBins_;
55 >      deltaCosAngle_ = 2.0 / nAngleBins_;
56  
57 <    histogram_.resize(nAngleBins_);
58 <    avgGofr_.resize(nAngleBins_);
59 <    for (int i = 0 ; i < nAngleBins_; ++i) {
57 >      histogram_.resize(nAngleBins_);
58 >      avgGofr_.resize(nAngleBins_);
59 >      for (int i = 0 ; i < nAngleBins_; ++i) {
60          histogram_[i].resize(nAngleBins_);
61          avgGofr_[i].resize(nAngleBins_);
62 <    }    
62 >      }    
63  
64 < }
64 >    }
65  
66  
67 < void GofAngle2::preProcess() {
67 >  void GofAngle2::preProcess() {
68  
69      for (int i = 0; i < avgGofr_.size(); ++i) {
70 <        std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0);
70 >      std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0);
71      }
72 < }
72 >  }
73  
74 < void GofAngle2::initalizeHistogram() {
74 >  void GofAngle2::initalizeHistogram() {
75      npairs_ = 0;
76      for (int i = 0; i < histogram_.size(); ++i)
77 <        std::fill(histogram_[i].begin(), histogram_[i].end(), 0);
78 < }
77 >      std::fill(histogram_[i].begin(), histogram_[i].end(), 0);
78 >  }
79  
80  
81 < void GofAngle2::processHistogram() {
81 >  void GofAngle2::processHistogram() {
82  
83      //std::for_each(avgGofr_.begin(), avgGofr_.end(), std::plus<std::vector<int>>)
84  
85 < }
85 >  }
86  
87 < void GofAngle2::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) {
87 >  void GofAngle2::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) {
88  
89      if (sd1 == sd2) {
90 <        return;
90 >      return;
91      }
92  
93      Vector3d pos1 = sd1->getPos();
# Line 102 | Line 102 | void GofAngle2::collectHistogram(StuntDouble* sd1, Stu
102      dipole2.normalize();    
103      
104  
105 <    double cosAngle1 = dot(r12, dipole1);
106 <    double cosAngle2 = dot(dipole1, dipole2);
105 >    RealType cosAngle1 = dot(r12, dipole1);
106 >    RealType cosAngle2 = dot(dipole1, dipole2);
107  
108 <   double halfBin = (nAngleBins_ - 1) * 0.5;
108 >    RealType halfBin = (nAngleBins_ - 1) * 0.5;
109      int angleBin1 = halfBin * (cosAngle1 + 1.0);
110      int angleBin2 = halfBin * (cosAngle1 + 1.0);
111  
112      ++histogram_[angleBin1][angleBin1];    
113      ++npairs_;
114 < }
114 >  }
115  
116 < void GofAngle2::writeRdf() {
116 >  void GofAngle2::writeRdf() {
117      std::ofstream rdfStream(outputFilename_.c_str());
118      if (rdfStream.is_open()) {
119 <        rdfStream << "#radial distribution function\n";
120 <        rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
121 <        rdfStream << "selection2: (" << selectionScript2_ << ")\n";
122 <        rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n";
123 <        for (int i = 0; i < avgGofr_.size(); ++i) {
124 <            double cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
119 >      rdfStream << "#radial distribution function\n";
120 >      rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
121 >      rdfStream << "selection2: (" << selectionScript2_ << ")\n";
122 >      rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n";
123 >      for (int i = 0; i < avgGofr_.size(); ++i) {
124 >        RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
125  
126 <            for(int j = 0; j < avgGofr_[i].size(); ++j) {
127 <                double cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_;
128 <                rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t";
129 <            }
126 >        for(int j = 0; j < avgGofr_[i].size(); ++j) {
127 >          RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_;
128 >          rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t";
129 >        }
130  
131 <            rdfStream << "\n";
132 <        }
131 >        rdfStream << "\n";
132 >      }
133          
134      } else {
135  
136 <        sprintf(painCave.errMsg, "GofAngle2: unable to open %s\n", outputFilename_.c_str());
137 <        painCave.isFatal = 1;
138 <        simError();  
136 >      sprintf(painCave.errMsg, "GofAngle2: unable to open %s\n", outputFilename_.c_str());
137 >      painCave.isFatal = 1;
138 >      simError();  
139      }
140  
141      rdfStream.close();
142 < }
142 >  }
143  
144   }

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