OOPSE/staticProps/PairCorrType.hpp

#ifndef __PAIRCORRTYPE_H__
#define __PAIRCORRTYPE_H__

#include "CorrWrap.hpp"

#define MAX_NAME_LENGTH 50

#define IS_A 0
#define IS_B 1

class atomName{
public:
  char name[MAX_NAME_LENGTH];
};

class PairCorrType {

public:
  
  PairCorrType( char* key1, char* key2, int theNatoms, int theNbins );
  virtual ~PairCorrType();


  bool matchI( int i );
  bool matchJ( int j );

  void initCorr( double theLengthScale, atomName* theNames );

  void setFrameVolume( double theVolume );

  virtual void correlate( double Rij[3], double dist, 
                          double uHatI[3], double uHatJ[3] ) = 0;

  virtual void accumulateFrame( void ) = 0;

  virtual void writeCorr( char* outPrefix ) = 0;
  
  virtual void getCorr( CorrWrap* myCorrWrap ) = 0;

protected:
  
  int nBins;

  int nAtoms;
  int nAtoms1;
  int nAtoms2;

  bool isSelfSelf;
  
  double lengthScale;
  double volume;
  double pairDensity;
  double pairConstant;
  double delR;

  int identI;

  bool* isAtom1;
  bool* isAtom2;
  bool* jArray;

  bool correlateMe;
  bool isInitialized;

  char atom1[MAX_NAME_LENGTH];
  char atom2[MAX_NAME_LENGTH];

  char corrType[MAX_NAME_LENGTH];
};


class GofR : public PairCorrType{

public:
  GofR( char* key1, char* key2, int theNatoms, int theNbins );
  virtual ~GofR();

  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;
  double *currGofR;
  double *avgGofR;
  
  int nFrames;
  
  
};

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 *currHist;
  double *currGofR;
  double *avgGofR;
  
  int nFrames;
  
  
};

#endif // __PAIRCORRTYPE_H__
Revision:	811
Committed:	Tue Oct 21 19:33:19 2003 UTC (20 years, 8 months ago) by mmeineke
File size:	2107 byte(s)
Log Message:	added useInitTime to the BASS syntax. * useInitTime = false: sets the origin time to 0.0 regardless of the time stamp in the .init file * default=> useInitTime = true;
#	User	Rev	Content
1	mmeineke	803	#ifndef __PAIRCORRTYPE_H__
2			#define __PAIRCORRTYPE_H__
3
4			#include "CorrWrap.hpp"
5
6			#define MAX_NAME_LENGTH 50
7
8			#define IS_A 0
9			#define IS_B 1
10
11			class atomName{
12			public:
13	mmeineke	810	char name[MAX_NAME_LENGTH];
14	mmeineke	803	};
15
16			class PairCorrType {
17
18			public:
19
20			PairCorrType( char* key1, char* key2, int theNatoms, int theNbins );
21			virtual ~PairCorrType();
22
23
24			bool matchI( int i );
25			bool matchJ( int j );
26
27			void initCorr( double theLengthScale, atomName* theNames );
28
29			void setFrameVolume( double theVolume );
30
31	mmeineke	810	virtual void correlate( double Rij[3], double dist,
32			double uHatI[3], double uHatJ[3] ) = 0;
33	mmeineke	803
34			virtual void accumulateFrame( void ) = 0;
35
36			virtual void writeCorr( char* outPrefix ) = 0;
37
38			virtual void getCorr( CorrWrap* myCorrWrap ) = 0;
39
40			protected:
41
42			int nBins;
43
44			int nAtoms;
45			int nAtoms1;
46			int nAtoms2;
47
48			bool isSelfSelf;
49
50			double lengthScale;
51			double volume;
52			double pairDensity;
53			double pairConstant;
54	mmeineke	810	double delR;
55	mmeineke	803
56			int identI;
57
58			bool* isAtom1;
59			bool* isAtom2;
60			bool* jArray;
61
62			bool correlateMe;
63			bool isInitialized;
64
65			char atom1[MAX_NAME_LENGTH];
66			char atom2[MAX_NAME_LENGTH];
67
68			char corrType[MAX_NAME_LENGTH];
69			};
70
71
72			class GofR : public PairCorrType{
73
74	mmeineke	810	public:
75			GofR( char* key1, char* key2, int theNatoms, int theNbins );
76	mmeineke	803	virtual ~GofR();
77
78	mmeineke	810	virtual void correlate( double Rij[3], double dist,
79			double uHatI[3], double uHatJ[3] );
80	mmeineke	803
81			virtual void accumulateFrame( void );
82
83			virtual void writeCorr( char* outPrefix );
84
85	mmeineke	810	virtual void getCorr( CorrWrap* myCorrWrap ){}
86
87	mmeineke	803	protected:
88
89			int *currHist;
90			double *currGofR;
91			double *avgGofR;
92
93			int nFrames;
94
95
96			};
97
98	mmeineke	811	class GofRtheta : public PairCorrType{
99
100			public:
101			GofRtheta( char* key1, char* key2, int theNatoms, int theNbins );
102			virtual ~GofRtheta();
103
104			virtual void correlate( double Rij[3], double dist,
105			double uHatI[3], double uHatJ[3] );
106
107			virtual void accumulateFrame( void );
108
109			virtual void writeCorr( char* outPrefix );
110
111			virtual void getCorr( CorrWrap* myCorrWrap ){}
112
113			protected:
114
115			int *currHist;
116			double *currGofR;
117			double *avgGofR;
118
119			int nFrames;
120
121
122			};
123
124	mmeineke	803	#endif // __PAIRCORRTYPE_H__