QMCConfigIO.h

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/*
  Copyright (c) Amos G. Anderson 2005
  Distributed under GNU general public license (GPL)
  No guarantee or warantee regarding usability or stability is expressed or implied.
  nitroamos@gmail.com
*/

#ifndef QMCConfigIO_H
#define QMCConfigIO_H

#include <iostream>
#include <fstream>
#include <math.h>

#include "Array1D.h"
#include "Array2D.h"
#include <string>

using namespace std;

#ifdef USEHDF5
#include "H5Cpp.h"

#ifndef H5_NO_NAMESPACE
using namespace H5;
#endif

typedef struct {
  double SCF_Lap;
  double weight;
  double PE;
  double lnJ;
} ct_typ;

#endif

class QMCConfigIO
{
public:
  
  QMCConfigIO();

  ~QMCConfigIO();
  
  QMCConfigIO(int numElectrons);

  void open(string filename, bool forWriting);

  void close();

  bool eof();
    
  string getFilename();
  
  int getNumberConfigsWritten();

 
  void setPrecision();

  void writeCorrelatedSamplingConfiguration(
    Array2D<double> & R,
    double SCF_Laplacian_PsiRatio,
    Array2D<double> & SCF_Grad_PsiRatio,
    double lnJastrow,
    double PE,
    double weight);

  void readCorrelatedSamplingConfiguration(
    Array2D<double> & R,
    double & SCF_Laplacian_PsiRatio,
    Array2D<double> & SCF_Grad_PsiRatio,
    double & lnJastrow,
    double & PE,
    double & weight);
    
  template<class T> 
  fstream &  operator<<(T rhs)
  {
    *config_strm << rhs;
    return *config_strm;
  }

private:  
#ifdef USEHDF5
  static H5File * h5_f;

  static DataSet * dst_r;
  static DataSet * dst_g;
  static DataSet * dst_o;
  static CompType * ct;
  ct_typ packet;

#else
  static fstream *config_strm;
#endif

  static string filename;
  
  static bool areWriting;
  
  static int numElectrons;

  static int numWritten;
  static int numRead;
};

#endif

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