ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/applications/staticProps/GofRAngle.cpp
(Generate patch)

Comparing trunk/src/applications/staticProps/GofRAngle.cpp (file contents):
Revision 309 by tim, Thu Feb 10 14:15:52 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 < GofRAngle::GofRAngle(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len)
50 <    : RadialDistrFunc(info, filename, sele1, sele2, len){
49 >  GofRAngle::GofRAngle(SimInfo* info, const std::string& filename, const std::string& sele1,
50 >                       const std::string& sele2, RealType len, int nrbins, int nangleBins)
51 >    : RadialDistrFunc(info, filename, sele1, sele2), len_(len), nRBins_(nrbins), nAngleBins_(nangleBins){
52  
53 <    histogram_.resize(nbins_);
54 <    avgGofr_.resize(nbins_);
54 < }
53 >      deltaR_ = len_ /nRBins_;            
54 >      deltaCosAngle_ = 2.0 / nAngleBins_;    
55  
56 +      histogram_.resize(nRBins_);
57 +      avgGofr_.resize(nRBins_);
58 +      for (int i = 0 ; i < nRBins_; ++i) {
59 +        histogram_[i].resize(nAngleBins_);
60 +        avgGofr_[i].resize(nAngleBins_);
61 +      }
62 +    }
63  
57 – void GofRAngle::preProcess() {
58 –    avgGofr_.resize(nbins_);
59 –    for (int i = 0; i < avgGofr_.size(); ++i)
60 –        std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0);
61 – }
64  
65 < void GofRAngle::initalizeHistogram() {
65 >  void GofRAngle::preProcess() {
66 >
67 >    for (int i = 0; i < avgGofr_.size(); ++i) {
68 >      std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0);
69 >    }
70 >  }
71 >
72 >  void GofRAngle::initalizeHistogram() {
73      npairs_ = 0;
74      for (int i = 0; i < histogram_.size(); ++i)
75 <        std::fill(histogram_[i].begin(), histogram_[i].end(), 0);
76 < }
75 >      std::fill(histogram_[i].begin(), histogram_[i].end(), 0);
76 >  }
77  
78  
79 < void GofRAngle::processHistogram() {
79 >  void GofRAngle::processHistogram() {
80  
81 <    double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume();
82 <    double pairDensity = npairs_ /volume;
83 <    double pairConstant = ( 4.0 * PI * pairDensity ) / 3.0;
81 >    int nPairs = getNPairs();
82 >    RealType volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume();
83 >    RealType pairDensity = nPairs /volume;
84 >    RealType pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0;
85  
86      for(int i = 0 ; i < histogram_.size(); ++i){
87  
88 <        double rLower = i * deltaR_;
89 <        double rUpper = rLower + deltaR_;
90 <        double volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower );
91 <        double nIdeal = volSlice * pairConstant;
88 >      RealType rLower = i * deltaR_;
89 >      RealType rUpper = rLower + deltaR_;
90 >      RealType volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower );
91 >      RealType nIdeal = volSlice * pairConstant;
92  
93 <        for (int j = 0; j < histogram_[i].size(); ++j){
94 <            avgGofr_[i][j] += histogram_[i][j] / nIdeal;    
95 <        }
93 >      for (int j = 0; j < histogram_[i].size(); ++j){
94 >        avgGofr_[i][j] += histogram_[i][j] / nIdeal;    
95 >      }
96      }
97  
98 < }
98 >  }
99  
100 < void GofRAngle::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) {
100 >  void GofRAngle::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) {
101  
102      if (sd1 == sd2) {
103 <        return;
103 >      return;
104      }
105      
106      Vector3d pos1 = sd1->getPos();
107      Vector3d pos2 = sd2->getPos();
108 <    Vector3d r12 = pos1 - pos2;
108 >    Vector3d r12 = pos2 - pos1;
109      currentSnapshot_->wrapVector(r12);
110  
111 <    double distance = r12.length();
112 <    int whichBin = distance / deltaR_;
111 >    RealType distance = r12.length();
112 >    int whichRBin = distance / deltaR_;
113  
114 <    
115 <    double cosAngle = evaluateAngle(sd1, sd2);
116 <    histogram_[whichBin] ++;
117 <    
118 <    npairs_++;
119 < }
114 >    if (distance <= len_) {
115 >      RealType cosAngle = evaluateAngle(sd1, sd2);
116 >      RealType halfBin = (nAngleBins_ - 1) * 0.5;
117 >      int whichThetaBin = halfBin * (cosAngle + 1.0);
118 >      ++histogram_[whichRBin][whichThetaBin];
119 >        
120 >      ++npairs_;
121 >    }
122 >  }
123  
124 < void GofRAngle::writeRdf() {
124 >  void GofRAngle::writeRdf() {
125      std::ofstream rdfStream(outputFilename_.c_str());
126      if (rdfStream.is_open()) {
127 <        rdfStream << "#radial distribution function\n";
128 <        rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
129 <        rdfStream << "selection2: (" << selectionScript2_ << ")\n";
130 <        rdfStream << "#r\tcorrValue\n";
131 <        for (int i = 0; i < avgGofr_.size(); ++i) {
132 <            double r = deltaR_ * (i + 0.5);
127 >      rdfStream << "#radial distribution function\n";
128 >      rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
129 >      rdfStream << "selection2: (" << selectionScript2_ << ")\n";
130 >      rdfStream << "#nRBins = " << nRBins_ << "\t maxLen = " << len_ << "deltaR = " << deltaR_ <<"\n";
131 >      rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n";
132 >      for (int i = 0; i < avgGofr_.size(); ++i) {
133 >        RealType r = deltaR_ * (i + 0.5);
134  
135 <            for(int j = 0; j < avgGofr_[i].size(); ++j) {
136 <                double cosAngle = ;
137 <                rdfStream << r << "\t" << cosAngle << "\t" << avgGofr_[i][j]/nProcessed_ << "\n";
138 <            }
139 <        }
135 >        for(int j = 0; j < avgGofr_[i].size(); ++j) {
136 >          RealType cosAngle = -1.0 + (j + 0.5)*deltaCosAngle_;
137 >          rdfStream << avgGofr_[i][j]/nProcessed_ << "\t";
138 >        }
139 >
140 >        rdfStream << "\n";
141 >      }
142          
143      } else {
144 <
145 <
144 >      sprintf(painCave.errMsg, "GofRAngle: unable to open %s\n", outputFilename_.c_str());
145 >      painCave.isFatal = 1;
146 >      simError();  
147      }
148  
149      rdfStream.close();
150 < }
150 >  }
151  
152 <
136 <
137 < double GofRTheta::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) {
152 >  RealType GofRTheta::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) {
153      Vector3d pos1 = sd1->getPos();
154      Vector3d pos2 = sd2->getPos();
155 <    Vector3d r12 = pos1 - pos2;
155 >    Vector3d r12 = pos2 - pos1;
156      currentSnapshot_->wrapVector(r12);
157      r12.normalize();
158 <    Vector3d dipole = sd1->getElectroFrame().getColumn(2)£»
158 >    Vector3d dipole = sd1->getElectroFrame().getColumn(2);
159      dipole.normalize();    
160 <    return dot();
161 < }
160 >    return dot(r12, dipole);
161 >  }
162  
163 < double GofROmega::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) {
163 >  RealType GofROmega::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) {
164      Vector3d v1 = sd1->getElectroFrame().getColumn(2);
165 <    Vector3d v2 = sd1->getElectroFrame().getColumn(2);
165 >    Vector3d v2 = sd2->getElectroFrame().getColumn(2);    
166 >    v1.normalize();
167 >    v2.normalize();
168 >    return dot(v1, v2);
169 >  }
170  
152 –    
153 – }
171  
155 –
172   }
173  
174  

Diff Legend

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