--- trunk/OOPSE-3.0/src/applications/staticProps/GofXyz.hpp 2005/02/17 19:50:30 2048 +++ trunk/OOPSE-3.0/src/applications/staticProps/GofXyz.hpp 2005/02/18 23:07:32 2053 @@ -47,7 +47,8 @@ class GofXyz : public RadialDistrFunc { class GofXyz : public RadialDistrFunc { public: - GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len, int nrbins); + GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, + const std::string& sele2, const std::string& sele3,double len, int nrbins); int getNRBins() { return nRBins_; @@ -63,8 +64,6 @@ class GofXyz : public RadialDistrFunc { void initalizeHistogram(); virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2); virtual void writeRdf(); - - Vector3d getMolCom(StuntDouble* sd); //virtual void validateSelection1(SelectionManager& sman); @@ -72,17 +71,14 @@ class GofXyz : public RadialDistrFunc { double halfLen_; int nRBins_; double deltaR_; + + SelectionEvaluator evaluator3_; + SelectionManager seleMan3_; std::vector > > histogram_; - struct CoorSet { - Vector3d xaxis; - Vector3d yaxis; - Vector3d zaxis; - }; + std::map rotMats_; - std::map coorSets_; - std::vector atom2Mol_; };