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[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:	803
Committed:	Fri Oct 10 17:10:22 2003 UTC (20 years, 9 months ago) by mmeineke
File size:	1555 byte(s)
Log Message:	removed the props directory, and moved everything over to staticProps
#	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			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__