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 ago) by tim
File size:	1202 byte(s)
Log Message:	change protected method writeCorrs to public
#	User	Rev	Content
1	gezelter	1334	#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	tim	1357	void writeCorrs( void );
32
33	gezelter	1334	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