OOPSE/props/AllCorr.hpp

#ifndef __ALLCORR_H__
#define __ALLCORR_H__

#include <vector>

3include "SimInfo.hpp"

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


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

  void setNbins( 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 );

protected:

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

  void setFrameVolume( double theVolume );
  void pairCorrelate( double[3] Rij, double dist, 
                      double[3] uHatI, double[3] uHatJ );
  void accumulateFrame( void );
  void writeCorrs( 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:	802
Committed:	Thu Oct 9 22:09:52 2003 UTC (21 years, 9 months ago) by mmeineke
File size:	1197 byte(s)
Log Message:	Contiuned work on staticProps. should be in a position where it will compile and run first runs.
#	User	Rev	Content
1	mmeineke	762	#ifndef __ALLCORR_H__
2			#define __ALLCORR_H__
3
4			#include <vector>
5
6	mmeineke	795	3include "SimInfo.hpp"
7
8	mmeineke	762	#include "PairCorrList.hpp"
9			#include "PairCorrType.hpp"
10	mmeineke	795	#include "ReadWrite.hpp"
11	mmeineke	762
12	mmeineke	795
13	mmeineke	762	class AllCorr {
14
15			public:
16
17	mmeineke	798	AllCorr();
18			~AllCorr();
19	mmeineke	762
20	mmeineke	802	void setNbins( theNbins );
21	mmeineke	795	void setPairCorrList( vector <PairCorrList> &theList );
22			void setFrames( SimInfo* theInfoArray, int theNframes,
23			DumpReader* theReader );
24	mmeineke	798	void setMaxLength( double theLength );
25	mmeineke	762
26	mmeineke	802	void initCorrelations( char* theOutPrefix, bool theIsSeparateOut,
27			bool theHavePairCorrs,
28			bool theHaveStaticCorrs );
29	mmeineke	795	void calcCorrelations( void );
30
31	mmeineke	762	protected:
32
33	mmeineke	802	bool matchI(int i);
34			bool matchJ(int j);
35	mmeineke	798
36	mmeineke	802	void setFrameVolume( double theVolume );
37			void pairCorrelate( double[3] Rij, double dist,
38			double[3] uHatI, double[3] uHatJ );
39			void accumulateFrame( void );
40			void writeCorrs( void );
41
42	mmeineke	795	PairCorrType **pairCorrs;
43			int nPairs;
44	mmeineke	802	int nBins;
45	mmeineke	798
46			int nAtoms;
47			SimInfo* infoArray;
48			int nFrames;
49			DumpReader* reader;
50			double maxLength;
51
52			bool haveFrames;
53			bool haveLength;
54	mmeineke	802	bool pairCorrSet;
55			bool havePairCorrs;
56			bool havestaticCorrs;
57			bool isSeparateOut;
58			bool haveNbins;
59
60			char outPrefix[1000];
61
62	mmeineke	762	};
63
64
65			#endif