OOPSE-1.0/staticProps/AllCorr.hpp

#ifndef __ALLCORR_H__
#define __ALLCORR_H__

#include <vector>

#include "SimInfo.hpp"

#include "PairCorrList.hpp"
#include "PairCorrType.hpp"
#include "ReadWrite.hpp"


class AllCorr {
  
public:
  
  AllCorr();
  ~AllCorr();

  void setNbins( int theNbins );
  void setPairCorrList( vector <PairCorrList> &theList );
  void setFrames( SimInfo* theInfoArray, int theNframes, 
                  DumpReader* theReader );
  void setMaxLength( double theLength );

  void initCorrelations( char* theOutPrefix, bool theIsSeparateOut, 
                         bool theHavePairCorrs,
                         bool theHaveStaticCorrs );
  void calcCorrelations( void );

  void writeCorrs( void );

protected:

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

  void setFrameVolume( double theVolume );
  void pairCorrelate( double Rij[3], double dist, 
                      double uHatI[3], double uHatJ[3] );
  void accumulateFrame( void );
  
  PairCorrType **pairCorrs;
  int nPairs;
  int nBins;

  int nAtoms;
  SimInfo* infoArray;
  int nFrames;
  DumpReader* reader;
  double maxLength;

  bool haveFrames;
  bool haveLength;
  bool pairCorrSet;
  bool havePairCorrs;
  bool haveStaticCorrs;
  bool isSeparateOut;
  bool haveNbins;

  char outPrefix[1000];
  
};


#endif
Revision:	1357
Committed:	Mon Jul 19 22:59:16 2004 UTC (21 years, 3 months ago) by tim
File size:	1202 byte(s)
Log Message:	change protected method writeCorrs to public
#	Content
1	#ifndef __ALLCORR_H__
2	#define __ALLCORR_H__
3
4	#include <vector>
5
6	#include "SimInfo.hpp"
7
8	#include "PairCorrList.hpp"
9	#include "PairCorrType.hpp"
10	#include "ReadWrite.hpp"
11
12
13	class AllCorr {
14
15	public:
16
17	AllCorr();
18	~AllCorr();
19
20	void setNbins( int theNbins );
21	void setPairCorrList( vector <PairCorrList> &theList );
22	void setFrames( SimInfo* theInfoArray, int theNframes,
23	DumpReader* theReader );
24	void setMaxLength( double theLength );
25
26	void initCorrelations( char* theOutPrefix, bool theIsSeparateOut,
27	bool theHavePairCorrs,
28	bool theHaveStaticCorrs );
29	void calcCorrelations( void );
30
31	void writeCorrs( void );
32
33	protected:
34
35	bool matchI(int i);
36	bool matchJ(int j);
37
38	void setFrameVolume( double theVolume );
39	void pairCorrelate( double Rij[3], double dist,
40	double uHatI[3], double uHatJ[3] );
41	void accumulateFrame( void );
42
43	PairCorrType **pairCorrs;
44	int nPairs;
45	int nBins;
46
47	int nAtoms;
48	SimInfo* infoArray;
49	int nFrames;
50	DumpReader* reader;
51	double maxLength;
52
53	bool haveFrames;
54	bool haveLength;
55	bool pairCorrSet;
56	bool havePairCorrs;
57	bool haveStaticCorrs;
58	bool isSeparateOut;
59	bool haveNbins;
60
61	char outPrefix[1000];
62
63	};
64
65
66	#endif