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;
#	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 name[MAX_NAME_LENGTH];
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 Rij[3], double dist,
32	double uHatI[3], double uHatJ[3] ) = 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	double delR;
55
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	public:
75	GofR( char* key1, char* key2, int theNatoms, int theNbins );
76	virtual ~GofR();
77
78	virtual void correlate( double Rij[3], double dist,
79	double uHatI[3], double uHatJ[3] );
80
81	virtual void accumulateFrame( void );
82
83	virtual void writeCorr( char* outPrefix );
84
85	virtual void getCorr( CorrWrap* myCorrWrap ){}
86
87	protected:
88
89	int *currHist;
90	double *currGofR;
91	double *avgGofR;
92
93	int nFrames;
94
95
96	};
97
98	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	#endif // __PAIRCORRTYPE_H__