--- trunk/src/applications/staticProps/BondOrderParameter.hpp 2006/06/27 16:19:28 994 +++ trunk/src/applications/staticProps/BondOrderParameter.hpp 2006/07/07 14:18:36 1001 @@ -38,39 +38,42 @@ * University of Notre Dame has been advised of the possibility of * such damages. */ -#ifndef APPLICATIONS_STATICPROPS_P2ORDERPARAMETER_HPP -#define APPLICATIONS_STATICPROPS_P2ORDERPARAMETER_HPP +#ifndef APPLICATIONS_STATICPROPS_BONDORDERPARAMETER_HPP +#define APPLICATIONS_STATICPROPS_BONDORDERPARAMETER_HPP #include "selection/SelectionEvaluator.hpp" #include "selection/SelectionManager.hpp" #include "applications/staticProps/StaticAnalyser.hpp" +#include "math/Vector3.hpp" namespace oopse { - class P2OrderParameter : public StaticAnalyser{ + class BondOrderParameter : public StaticAnalyser{ public: - P2OrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2); + BondOrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1, + const std::string& sele2, double rCut, int lNumber ); virtual void process(); private: - struct OrderParam{ - RealType p2; - Vector3d director; - RealType angle; - }; - void writeP2(); + + void writeOrderParameter(); + virtual void initalizeHistogram(); + virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2); + virtual void processHistogram(); Snapshot* currentSnapshot_; std::string selectionScript1_; - std::string selectionScript2_; - SelectionManager seleMan1_; - SelectionManager seleMan2_; + SelectionManager seleMan1_; SelectionEvaluator evaluator1_; - SelectionEvaluator evaluator2_; + + std::vector neighbors_; std::vector > sdPairs_; /**< each pair is used to define a vector, vector = first - second */ std::vector orderParams_; + RealType rCut_; + int lNumber_; + int mSize_; }; }