HPool.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
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// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
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/// @file protocols/canonical_sampling/mc_convergence_checks/HPool.hh
/// @brief  hierarchical pool
/// @author Yuan Liu (wendao@u.washington.edu)

#ifndef INCLUDED_protocols_canonical_sampling_mc_convergence_checks_HPool_hh
#define INCLUDED_protocols_canonical_sampling_mc_convergence_checks_HPool_hh

#include <protocols/moves/MonteCarloExceptionConverge.hh>
#include <protocols/canonical_sampling/mc_convergence_checks/Pool_ConvergenceCheck.hh>
#include <protocols/toolbox/DecoySetEvaluation.hh>
#include <ObjexxFCL/FArray3D.hh>
#include <ObjexxFCL/FArray2D.hh>
#include <ObjexxFCL/FArray2.hh>
#include <core/pose/Pose.hh>

#include <protocols/canonical_sampling/mc_convergence_checks/HPool.fwd.hh>
#include <deque>

#include <utility/vector1.hh>


namespace protocols {
namespace canonical_sampling {
namespace mc_convergence_checks {

class HPool_RMSD : public Pool_RMSD
{
public:
  HPool_RMSD(std::string silent_file, core::Size lv=1);

  //eval with a required radius
  core::Size evaluate(
        core::pose::Pose& pose,
        core::Real resolution,
        std::string& best_decoy,
        core::Real& best_rmsd );

    core::Size evaluate(
        core::io::silent::SilentStruct& pss,
        core::Real resolution,
        std::string& best_decoy,
        core::Real& best_rmsd );

  //load the correspond subcluster
  bool load_lib(const core::Size);
  //clear
  //void clear_lib();
  void clear_lib(const core::Size);
  //get_size
  core::Size get_size(core::Size nsubc)
  {
    return (subpools_[nsubc]())?subpools_[nsubc]->size():0;
  }

  //void add(core::pose::Pose const &, std::string &);
  //void add(core::io::silent::SilentStruct const& pss, std::string &tag);

  void debug();

private:
  void build_pair_dis_matrix();
  core::Real get_pair_dist(core::Size, core::Size) const;
  core::Real dist_square(ObjexxFCL::FArray2_double &, ObjexxFCL::FArray2_double &);
  core::Real dist_square(core::Size, core::Size);

protected:
  //hierarchy evaluate FArray2D
  core::Size evaluate(
        ObjexxFCL::FArray2D_double& coord,
        core::Real resolution,
        std::string& best_decoy,
        core::Real& best_rmsd );

  //fast eval returns the index and tags at
  core::Size evaluate_core(
        ObjexxFCL::FArray2D_double& coord,
        std::string& best_decoy,
        core::Real& best_rmsd,
        core::Size index ) const;

  void add(ObjexxFCL::FArray2D_double &, std::string &);

private:
  utility::vector1< HPool_RMSD_OP > subpools_;
  utility::vector1< core::Real > pair_dis_;
  std::string silent_file_;
  std::string tag_prefix_;
  core::Size old_size_;
  core::Size level_;
  core::Size n_extra_;
  core::Real radius_;
  bool has_child_;

  //deque
  std::deque< core::Size > sub_ndx_deque_;
};

std::string lib_full_path(std::string tag);

}//mc_conv
}//moves
}//prot

#endif