ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE-4/src/applications/staticProps/GofAngle2.cpp
(Generate patch)

Comparing trunk/OOPSE-4/src/applications/staticProps/GofAngle2.cpp (file contents):
Revision 2044 by tim, Thu Feb 17 16:21:07 2005 UTC vs.
Revision 3054 by gezelter, Wed Oct 18 21:58:48 2006 UTC

# Line 46 | Line 46 | GofAngle2::GofAngle2(SimInfo* info, const std::string&
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();
94      Vector3d pos2 = sd2->getPos();
95      Vector3d r12 = pos1 - pos2;
96 <    currentSnapshot_->wrapVector(r12);
96 >    if (usePeriodicBoundaryConditions_)
97 >      currentSnapshot_->wrapVector(r12);
98      Vector3d dipole1 = sd1->getElectroFrame().getColumn(2);
99      Vector3d dipole2 = sd2->getElectroFrame().getColumn(2);
100      
# Line 102 | Line 103 | void GofAngle2::collectHistogram(StuntDouble* sd1, Stu
103      dipole2.normalize();    
104      
105  
106 <    double cosAngle1 = dot(r12, dipole1);
107 <    double cosAngle2 = dot(dipole1, dipole2);
106 >    RealType cosAngle1 = dot(r12, dipole1);
107 >    RealType cosAngle2 = dot(dipole1, dipole2);
108  
109 <   double halfBin = (nAngleBins_ - 1) * 0.5;
109 >    RealType halfBin = (nAngleBins_ - 1) * 0.5;
110      int angleBin1 = halfBin * (cosAngle1 + 1.0);
111 <    int angleBin2 = halfBin * (cosAngle1 + 1.0);
111 >    int angleBin2 = halfBin * (cosAngle2 + 1.0);
112  
113 <    ++histogram_[angleBin1][angleBin1];    
113 >    ++histogram_[angleBin1][angleBin2];    
114      ++npairs_;
115 < }
115 >  }
116  
117 < void GofAngle2::writeRdf() {
117 >  void GofAngle2::writeRdf() {
118      std::ofstream rdfStream(outputFilename_.c_str());
119      if (rdfStream.is_open()) {
120 <        rdfStream << "#radial distribution function\n";
121 <        rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
122 <        rdfStream << "selection2: (" << selectionScript2_ << ")\n";
123 <        rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n";
124 <        for (int i = 0; i < avgGofr_.size(); ++i) {
125 <            double cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
120 >      rdfStream << "#radial distribution function\n";
121 >      rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
122 >      rdfStream << "selection2: (" << selectionScript2_ << ")\n";
123 >      rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n";
124 >      for (int i = 0; i < avgGofr_.size(); ++i) {
125 >        RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
126  
127 <            for(int j = 0; j < avgGofr_[i].size(); ++j) {
128 <                double cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_;
129 <                rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t";
130 <            }
127 >        for(int j = 0; j < avgGofr_[i].size(); ++j) {
128 >          RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_;
129 >          rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t";
130 >        }
131  
132 <            rdfStream << "\n";
133 <        }
132 >        rdfStream << "\n";
133 >      }
134          
135      } else {
136  
137 <        sprintf(painCave.errMsg, "GofAngle2: unable to open %s\n", outputFilename_.c_str());
138 <        painCave.isFatal = 1;
139 <        simError();  
137 >      sprintf(painCave.errMsg, "GofAngle2: unable to open %s\n", outputFilename_.c_str());
138 >      painCave.isFatal = 1;
139 >      simError();  
140      }
141  
142      rdfStream.close();
143 < }
143 >  }
144  
145   }

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines