OOPSE/props/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[MAX_NAME_LENGTH] name;
};

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[3] Rij, double dist, 
                          double[3] uHatI, double[3] uHatJ ) = 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;

  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{

  GofR( char* key1, char* key2, int theNatoms, intNbins );
  virtual ~GofR();

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

  virtual void accumulateFrame( void );
  
  virtual void writeCorr( char* outPrefix );

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

#endif // __PAIRCORRTYPE_H__
Revision:	802
Committed:	Thu Oct 9 22:09:52 2003 UTC (20 years, 9 months ago) by mmeineke
File size:	1555 byte(s)
Log Message:	Contiuned work on staticProps. should be in a position where it will compile and run first runs.
#	Content
1	#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	char[MAX_NAME_LENGTH] name;
14	};
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	virtual void correlate( double[3] Rij, double dist,
32	double[3] uHatI, double[3] uHatJ ) = 0;
33
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
55	int identI;
56
57	bool* isAtom1;
58	bool* isAtom2;
59	bool* jArray;
60
61	bool correlateMe;
62	bool isInitialized;
63
64	char atom1[MAX_NAME_LENGTH];
65	char atom2[MAX_NAME_LENGTH];
66
67	char corrType[MAX_NAME_LENGTH];
68	};
69
70
71	class GofR : public PairCorrType{
72
73	GofR( char* key1, char* key2, int theNatoms, intNbins );
74	virtual ~GofR();
75
76	virtual void correlate( double[3] Rij, double dist,
77	double[3] uHatI, double[3] uHatJ );
78
79	virtual void accumulateFrame( void );
80
81	virtual void writeCorr( char* outPrefix );
82
83	protected:
84
85	int *currHist;
86	double *currGofR;
87	double *avgGofR;
88
89	int nFrames;
90
91
92	};
93
94	#endif // __PAIRCORRTYPE_H__