--- trunk/src/applications/staticProps/GofRAngle.cpp	2005/02/10 14:15:52	309
+++ trunk/src/applications/staticProps/GofRAngle.cpp	2005/02/17 16:21:07	360
@@ -46,18 +46,27 @@ namespace oopse {
 
 namespace oopse {
 
-GofRAngle::GofRAngle(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len)
-    : RadialDistrFunc(info, filename, sele1, sele2, len){
+GofRAngle::GofRAngle(SimInfo* info, const std::string& filename, const std::string& sele1, 
+    const std::string& sele2, double len, int nrbins, int nangleBins)
+    : RadialDistrFunc(info, filename, sele1, sele2), len_(len), nRBins_(nrbins), nAngleBins_(nangleBins){
 
-    histogram_.resize(nbins_);
-    avgGofr_.resize(nbins_);
+    deltaR_ = len_ /nRBins_;             
+    deltaCosAngle_ = 2.0 / nAngleBins_;    
+
+    histogram_.resize(nRBins_);
+    avgGofr_.resize(nRBins_);
+    for (int i = 0 ; i < nRBins_; ++i) {
+        histogram_[i].resize(nAngleBins_);
+        avgGofr_[i].resize(nAngleBins_);
+    }
 }
 
 
 void GofRAngle::preProcess() {
-    avgGofr_.resize(nbins_);
-    for (int i = 0; i < avgGofr_.size(); ++i)
+
+    for (int i = 0; i < avgGofr_.size(); ++i) {
         std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0);
+    }
 }
 
 void GofRAngle::initalizeHistogram() {
@@ -69,9 +78,10 @@ void GofRAngle::processHistogram() {
 
 void GofRAngle::processHistogram() {
 
+    int nPairs = getNPairs();
     double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume();
-    double pairDensity = npairs_ /volume;
-    double pairConstant = ( 4.0 * PI * pairDensity ) / 3.0;
+    double pairDensity = nPairs /volume;
+    double pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0;
 
     for(int i = 0 ; i < histogram_.size(); ++i){
 
@@ -99,13 +109,16 @@ void GofRAngle::collectHistogram(StuntDouble* sd1, Stu
     currentSnapshot_->wrapVector(r12);
 
     double distance = r12.length();
-    int whichBin = distance / deltaR_;
+    int whichRBin = distance / deltaR_;
 
-    
-    double cosAngle = evaluateAngle(sd1, sd2);
-    histogram_[whichBin] ++;
-    
-    npairs_++;
+    if (distance <= len_) {
+        double cosAngle = evaluateAngle(sd1, sd2);
+        double halfBin = (nAngleBins_ - 1) * 0.5;
+        int whichThetaBin = halfBin * (cosAngle + 1.0);
+        ++histogram_[whichRBin][whichThetaBin];
+        
+        ++npairs_;
+    }
 }
 
 void GofRAngle::writeRdf() {
@@ -114,42 +127,45 @@ void GofRAngle::writeRdf() {
         rdfStream << "#radial distribution function\n";
         rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
         rdfStream << "selection2: (" << selectionScript2_ << ")\n";
-        rdfStream << "#r\tcorrValue\n";
+        rdfStream << "#nRBins = " << nRBins_ << "\t maxLen = " << len_ << "deltaR = " << deltaR_ <<"\n";
+        rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n";
         for (int i = 0; i < avgGofr_.size(); ++i) {
             double r = deltaR_ * (i + 0.5);
 
             for(int j = 0; j < avgGofr_[i].size(); ++j) {
-                double cosAngle = ;
-                rdfStream << r << "\t" << cosAngle << "\t" << avgGofr_[i][j]/nProcessed_ << "\n";
+                double cosAngle = -1.0 + (j + 0.5)*deltaCosAngle_;
+                rdfStream << avgGofr_[i][j]/nProcessed_ << "\t";
             }
+
+            rdfStream << "\n";
         }
         
     } else {
-
-
+        sprintf(painCave.errMsg, "GofRAngle: unable to open %s\n", outputFilename_.c_str());
+        painCave.isFatal = 1;
+        simError();  
     }
 
     rdfStream.close();
 }
 
-
-
 double GofRTheta::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) {
     Vector3d pos1 = sd1->getPos();
     Vector3d pos2 = sd2->getPos();
     Vector3d r12 = pos1 - pos2;
     currentSnapshot_->wrapVector(r12);
     r12.normalize();
-    Vector3d dipole = sd1->getElectroFrame().getColumn(2)£»
+    Vector3d dipole = sd1->getElectroFrame().getColumn(2);
     dipole.normalize();    
-    return dot();
+    return dot(r12, dipole);
 }
 
 double GofROmega::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) {
     Vector3d v1 = sd1->getElectroFrame().getColumn(2);
-    Vector3d v2 = sd1->getElectroFrame().getColumn(2);
-
-    
+    Vector3d v2 = sd1->getElectroFrame().getColumn(2);    
+    v1.normalize();
+    v2.normalize();
+    return dot(v1, v2);
 }