--- trunk/OOPSE/staticProps/PairCorrType.hpp 2003/10/10 17:10:22 803 +++ trunk/OOPSE/staticProps/PairCorrType.hpp 2003/11/21 20:07:14 873 @@ -10,7 +10,7 @@ class atomName{ (public) class atomName{ public: - char[MAX_NAME_LENGTH] name; + char name[MAX_NAME_LENGTH]; }; class PairCorrType { @@ -28,8 +28,8 @@ class PairCorrType { (public) void setFrameVolume( double theVolume ); - virtual void correlate( double[3] Rij, double dist, - double[3] uHatI, double[3] uHatJ ) = 0; + virtual void correlate( double Rij[3], double dist, + double uHatI[3], double uHatJ[3] ) = 0; virtual void accumulateFrame( void ) = 0; @@ -51,6 +51,7 @@ class PairCorrType { (public) double volume; double pairDensity; double pairConstant; + double delR; int identI; @@ -70,16 +71,19 @@ class GofR : public PairCorrType{ class GofR : public PairCorrType{ - GofR( char* key1, char* key2, int theNatoms, intNbins ); +public: + GofR( char* key1, char* key2, int theNatoms, int theNbins ); virtual ~GofR(); - virtual void correlate( double[3] Rij, double dist, - double[3] uHatI, double[3] uHatJ ); + virtual void correlate( double Rij[3], double dist, + double uHatI[3], double uHatJ[3] ); virtual void accumulateFrame( void ); virtual void writeCorr( char* outPrefix ); + virtual void getCorr( CorrWrap* myCorrWrap ){} + protected: int *currHist; @@ -91,4 +95,30 @@ class GofR : public PairCorrType{ }; +class GofRtheta : public PairCorrType{ + +public: + GofRtheta( char* key1, char* key2, int theNatoms, int theNbins ); + virtual ~GofRtheta(); + + virtual void correlate( double Rij[3], double dist, + double uHatI[3], double uHatJ[3] ); + + virtual void accumulateFrame( void ); + + virtual void writeCorr( char* outPrefix ); + + virtual void getCorr( CorrWrap* myCorrWrap ){} + +protected: + + int **currCosHist; + double **currGofRtheta; + double **avgGofRtheta; + + int nFrames; + + +}; + #endif // __PAIRCORRTYPE_H__