--- trunk/src/applications/staticProps/SCDOrderParameter.hpp 2005/05/27 21:11:24 545 +++ trunk/src/applications/staticProps/SCDOrderParameter.hpp 2006/10/18 21:58:48 1078 @@ -45,46 +45,47 @@ namespace oopse { #include "applications/staticProps/StaticAnalyser.hpp" #include "utils/Tuple.hpp" namespace oopse { - class SCDElem { - public: - SCDElem(SimInfo* info, const std::string& sele1, const std::string& sele2, const std::string& sele3); + class SCDElem { + public: + SCDElem(SimInfo* info, const std::string& sele1, const std::string& sele2, const std::string& sele3); - std::string getSelection1() const {return sele1_;} - std::string getSelection2() const {return sele2_;} - std::string getSelection3() const {return sele3_;} - double calcSCD(Snapshot* snapshot); + std::string getSelection1() const {return sele1_;} + std::string getSelection2() const {return sele2_;} + std::string getSelection3() const {return sele3_;} + RealType calcSCD(Snapshot* snapshot); - private: + private: - std::string sele1_; - std::string sele2_; - std::string sele3_; - - typedef tuple3 SDTuple3; + std::string sele1_; + std::string sele2_; + std::string sele3_; + bool usePeriodicBoundaryConditions_; + + typedef tuple3 SDTuple3; - std::vector tuples_; - }; + std::vector tuples_; + }; - class SCDOrderParameter : public StaticAnalyser{ - public: - SCDOrderParameter(SimInfo* info, const std::string& filename, - const std::string& sele1, const std::string& sele2, const std::string& sele3); + class SCDOrderParameter : public StaticAnalyser{ + public: + SCDOrderParameter(SimInfo* info, const std::string& filename, + const std::string& sele1, const std::string& sele2, const std::string& sele3); - SCDOrderParameter(SimInfo* info, const std::string& filename, - const std::string& molname, int beginIndex, int endIndex); - virtual void process(); + SCDOrderParameter(SimInfo* info, const std::string& filename, + const std::string& molname, int beginIndex, int endIndex); + virtual void process(); - private: - void writeSCD(); + private: + void writeSCD(); - std::vector scdElems_; - std::vector scdParam_; + std::vector scdElems_; + std::vector scdParam_; - Snapshot* currentSnapshot_; + Snapshot* currentSnapshot_; - }; + }; } #endif