--- trunk/src/applications/staticProps/GofR.cpp	2005/02/10 14:15:52	309
+++ trunk/src/applications/staticProps/GofR.cpp	2005/02/17 16:21:07	360
@@ -46,30 +46,33 @@ namespace oopse {
 
 namespace oopse {
 
-GofR::GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len)
-    : RadialDistrFunc(info, filename, sele1, sele2, len){
+GofR::GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len, int nrbins)
+    : RadialDistrFunc(info, filename, sele1, sele2), len_(len), nRBins_(nrbins){
 
-    histogram_.resize(nbins_);
-    avgGofr_.resize(nbins_);
+    deltaR_ = len_ /nRBins_;
+    
+    histogram_.resize(nRBins_);
+    avgGofr_.resize(nRBins_);
+
+    setOutputName(getPrefix(filename) + ".gofr");
 }
 
 
 void GofR::preProcess() {
-    avgGofr_.resize(nbins_);
     std::fill(avgGofr_.begin(), avgGofr_.end(), 0.0);    
 }
 
 void GofR::initalizeHistogram() {
-    npairs_ = 0;
     std::fill(histogram_.begin(), histogram_.end(), 0);
 }
 
 
 void GofR::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 * 2.0;
+    double pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0;
 
     for(int i = 0 ; i < histogram_.size(); ++i){
 
@@ -96,9 +99,10 @@ void GofR::collectHistogram(StuntDouble* sd1, StuntDou
 
     double distance = r12.length();
 
-    int whichBin = distance / deltaR_;
-    histogram_[whichBin] ++;
-    npairs_++;
+    if (distance < len_) {
+        int whichBin = distance / deltaR_;
+        histogram_[whichBin] += 2;
+    }
 }
 
 
@@ -116,7 +120,9 @@ void GofR::writeRdf() {
         
     } else {
 
-
+        sprintf(painCave.errMsg, "GofR: unable to open %s\n", outputFilename_.c_str());
+        painCave.isFatal = 1;
+        simError();  
     }
 
     rdfStream.close();