OOPSE/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 );

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 );
  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:	810
Committed:	Fri Oct 17 21:19:07 2003 UTC (20 years, 8 months ago) by mmeineke
File size:	1201 byte(s)
Log Message:	added the staticProps directory to the build list for both configure and configure.in fixed a number of bugs in the staticProps code. gofr is now working.
#	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	protected:
32
33	bool matchI(int i);
34	bool matchJ(int j);
35
36	void setFrameVolume( double theVolume );
37	void pairCorrelate( double Rij[3], double dist,
38	double uHatI[3], double uHatJ[3] );
39	void accumulateFrame( void );
40	void writeCorrs( void );
41
42	PairCorrType **pairCorrs;
43	int nPairs;
44	int nBins;
45
46	int nAtoms;
47	SimInfo* infoArray;
48	int nFrames;
49	DumpReader* reader;
50	double maxLength;
51
52	bool haveFrames;
53	bool haveLength;
54	bool pairCorrSet;
55	bool havePairCorrs;
56	bool haveStaticCorrs;
57	bool isSeparateOut;
58	bool haveNbins;
59
60	char outPrefix[1000];
61
62	};
63
64
65	#endif