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

Comparing trunk/src/applications/staticProps/GofR.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1078 by gezelter, Wed Oct 18 21:58:48 2006 UTC

# Line 46 | Line 46 | namespace oopse {
46  
47   namespace oopse {
48  
49 <  GofR::GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len, int nrbins)
49 >  GofR::GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, RealType len, int nrbins)
50      : RadialDistrFunc(info, filename, sele1, sele2), len_(len), nRBins_(nrbins){
51  
52        deltaR_ = len_ /nRBins_;
# Line 70 | Line 70 | namespace oopse {
70    void GofR::processHistogram() {
71  
72      int nPairs = getNPairs();
73 <    double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume();
74 <    double pairDensity = nPairs /volume * 2.0;
75 <    double pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0;
73 >    RealType volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume();
74 >    RealType pairDensity = nPairs /volume * 2.0;
75 >    RealType pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0;
76  
77      for(int i = 0 ; i < histogram_.size(); ++i){
78  
79 <      double rLower = i * deltaR_;
80 <      double rUpper = rLower + deltaR_;
81 <      double volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower );
82 <      double nIdeal = volSlice * pairConstant;
79 >      RealType rLower = i * deltaR_;
80 >      RealType rUpper = rLower + deltaR_;
81 >      RealType volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower );
82 >      RealType nIdeal = volSlice * pairConstant;
83  
84        avgGofr_[i] += histogram_[i] / nIdeal;    
85      }
# Line 95 | Line 95 | namespace oopse {
95      Vector3d pos1 = sd1->getPos();
96      Vector3d pos2 = sd2->getPos();
97      Vector3d r12 = pos2 - pos1;
98 <    currentSnapshot_->wrapVector(r12);
98 >    if (usePeriodicBoundaryConditions_)
99 >      currentSnapshot_->wrapVector(r12);
100  
101 <    double distance = r12.length();
101 >    RealType distance = r12.length();
102  
103      if (distance < len_) {
104        int whichBin = distance / deltaR_;
# Line 114 | Line 115 | namespace oopse {
115        rdfStream << "selection2: (" << selectionScript2_ << ")\n";
116        rdfStream << "#r\tcorrValue\n";
117        for (int i = 0; i < avgGofr_.size(); ++i) {
118 <        double r = deltaR_ * (i + 0.5);
118 >        RealType r = deltaR_ * (i + 0.5);
119          rdfStream << r << "\t" << avgGofr_[i]/nProcessed_ << "\n";
120        }
121          

Diff Legend

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