DistanceHistogram.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file   core/scoring/saxs/FormFactor.hh
/// @brief Collects histogram of distances between atoms of given SAXS-types, e.g. distances between  ARG-CEN and TRP-CEN
/// @detailed The histogram is used in fast SAXS spectrum evaluation (slightly approximate)
/// @author Dominik Gront (dgront@chem.uw.edu.pl)

#ifndef INCLUDED_core_scoring_saxs_DistanceHistogram_hh
#define INCLUDED_core_scoring_saxs_DistanceHistogram_hh

#include <core/scoring/saxs/DistanceHistogram.fwd.hh>

// utility headers
#include <core/types.hh>
#include <utility/pointer/owning_ptr.hh>
#include <utility/pointer/ReferenceCount.hh>

// AUTO-REMOVED #include <numeric/interpolation/spline/Interpolator.hh>

// AUTO-REMOVED #include <string>
// AUTO-REMOVED #include <iostream>

#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace saxs {

/// @brief
class DistanceHistogram: public utility::pointer::ReferenceCount {
public:

  /// @brief  Create a histogram that collects distances between two predefined atom types
  DistanceHistogram(void) : factor_(10.0), max_dist_(300),h_(10*300) {  }
  
  /// @brief  Returns the number of counts for a given distance
  Size operator()(Real distance) const { return h_[(Size)(distance*factor_)]; }
  
  /// @brief  Returns the number of counts for a given distance
  Size get(Real distance) const  { return h_[(Size)(distance*factor_)]; }
  
  /// @brief  Returns the number of counts for a given bin
  Size get(Size bin) const  { return h_[bin]; }
  
  /// @brief tells waht distance falls into a certain bin
  Real distance(Size bin) const { return bin/factor_; }
  
  /// @brief Adds a distance observation to the histogram
  void inline insert(Real distance) { 
    Size b = (Size)(distance*factor_);
    if( b>last_nonempty_bin_ ) last_nonempty_bin_ = b;
    if ( b>0) 
        h_[b] ++; 
  }
  
  /// @brief Returns the size of this histogram
  Size size() { return h_.size(); }
  
  /// @brief Clears this histogram by filling each cell with 0.0
  void zeros() { for(Size i=1;i<=h_.size();i++) h_[i] = 0; last_nonempty_bin_ = 0; }
  
  /// @brief Returns the total number of counts in this histogram
  Size total() const { 
    Size cnt = 0;
    for(Size i=1;i<=h_.size();i++)
      cnt+=h_[i];
    return cnt; 
  }
  
  Size last_nonempty_bin() const { return last_nonempty_bin_; }
private:
  Real factor_;
  Real max_dist_;
  Size last_nonempty_bin_;
  utility::vector1<Size> h_;
};

} // core
} // scoring
} // saxs

#endif /* INCLUDED_core_scoring_saxs_DistanceHistogram_HH */