GridSearchIteratorCA.cc

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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:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

 //////////////////////////////////////////////
 /// @begin
 ///
 /// @file protocols/scoring/methods/pcs2/GridSearchIteratorCA.cc
 ///
 /// @brief
 ///
 /// @detailed
 ///
 /// @param
 ///
 /// @return
 ///
 /// @remarks
 ///
 /// @references
 ///
 /// @authorsv Christophe Schmitz
 ///
 /// @last_modified February 2010
 ////////////////////////////////////////////////


// Unit headers
#include <protocols/scoring/methods/pcs2/GridSearchIteratorCA.hh>

// Package headers

// Project headers

// Utility headers
#include <utility/exit.hh>

// Numeric headers
// AUTO-REMOVED #include <numeric/constants.hh>
#include <numeric/xyzVector.hh>
#include <core/pose/Pose.hh>
#include <core/conformation/Residue.hh>

// Objexx headers

// C++ headers
#include <iostream>

#include <utility/vector1.hh>


namespace protocols{
namespace scoring{
namespace methods{
namespace pcs2{


GridSearchIteratorCA::GridSearchIteratorCA()
{
  utility_exit_with_message( "You shouldn't call the empty constructor for GridSearchIteratorCA class" );
}

GridSearchIteratorCA::~GridSearchIteratorCA(){
}

GridSearchIteratorCA::GridSearchIteratorCA(GridSearchIteratorCA const & other)
{
  x_vec_ = other.x_vec_;
  y_vec_ = other.y_vec_;
  z_vec_ = other.z_vec_;
  res_num_cur_ = other.res_num_cur_;
  res_num_total_ = other.res_num_total_;
}

GridSearchIteratorCA &
GridSearchIteratorCA::operator=(GridSearchIteratorCA const & other){
  if ( this != &other ) {
    x_vec_ = other.x_vec_;
    y_vec_ = other.y_vec_;
    z_vec_ = other.z_vec_;
    res_num_cur_ = other.res_num_cur_;
    res_num_total_ = other.res_num_total_;
  }
  return *this;
}

void
GridSearchIteratorCA::reset(){
  res_num_cur_ = 1;
}


void
GridSearchIteratorCA::set_vec(utility::vector1<core::Real> & x_vec,
                              utility::vector1<core::Real> & y_vec,
                              utility::vector1<core::Real> & z_vec,
                              core::Size index,
                              core::pose::Pose const & pose){

  numeric::xyzVector< core::Real > coo1 = pose.residue(index).atom("CA").xyz();
  numeric::xyzVector< core::Real > coo2 = pose.residue(index).atom("C").xyz();

  //I can get a divistion by zero if I use only CA

  x_vec.push_back((coo1.x() + coo2.x())/2.0);
  y_vec.push_back((coo1.y() + coo2.y())/2.0);
  z_vec.push_back((coo1.z() + coo2.z())/2.0);

}

GridSearchIteratorCA::GridSearchIteratorCA(core::pose::Pose const & pose)
{
  core::Size i;
  core::Size n_res(pose.total_residue());

  res_num_cur_ = 1;


  if(n_res <= 8){
    for(i = 1; i <= n_res; i++){
      set_vec(x_vec_, y_vec_, z_vec_, i, pose);
    }
    res_num_total_ = x_vec_.size();
    return;
  }


  set_vec(x_vec_, y_vec_, z_vec_, 1, pose);
  set_vec(x_vec_, y_vec_, z_vec_, n_res, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res + 1) / 2, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 1 + 3) / 4, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 3 + 1) / 4, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 1 + 7) / 8, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 7 + 1) / 8, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 3 + 5) / 8, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 5 + 3) / 8, pose);

  /*
  if(n_res <= 16){
    res_num_total_ = x_vec_.size();
    return;
  }


  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 1 + 15) / 16, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 15 + 1) / 16, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 5 + 11) / 16, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 11+ 5) / 16, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 3 + 13) / 16, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 13 + 3) / 16, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 7 + 9) / 16, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 9 + 7) / 16, pose);


  if(n_res <= 32){
    res_num_total_ = x_vec_.size();
    return;
  }


  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 1 + 31) / 32, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 31 + 1) / 32, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 9 + 23) / 32, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 23 + 9) / 32, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 13 + 19) / 32, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 19 + 13) / 32, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 5 + 27) / 32, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 27 + 5) / 32, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 15 + 17) / 32, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 17 + 15) / 32, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 7 + 25) / 32, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 25 + 7) / 32, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 11 + 21) / 32, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 21 + 11) / 32, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 3 + 29) / 32, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 3 + 29) / 32, pose);


  if(n_res <= 64){
    res_num_total_ = x_vec_.size();
    return;
  }


  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 1 + 63) / 64, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 63 + 1) / 64, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 17 + 47) / 64, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 47 + 17) / 64, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 33 + 31) / 64, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 31 + 33) / 64, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 9 + 55) / 64, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 55 + 9) / 64, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 25 + 39) / 64, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 39 + 25) / 64, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 13 + 51) / 64, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 51 + 13) / 64, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 21 + 43) / 64, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 43 + 21) / 64, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 35 + 29) / 64, pose);
  set_vec(x_vec_, y_vec_, z_vec_, (n_res * 29 + 35) / 64, pose);
  */


  if(n_res <= 128){
    res_num_total_ = x_vec_.size();
    return;
  }

  res_num_total_ = x_vec_.size();
  return;

}


bool
GridSearchIteratorCA::next_center(core::Real &x,
                                  core::Real &y,
                                  core::Real &z){
  if(res_num_cur_ > res_num_total_){
    return false;
  }

  x = x_vec_[res_num_cur_];
  y = y_vec_[res_num_cur_];
  z = z_vec_[res_num_cur_];

  res_num_cur_ ++;
  return true;
}

} //namespace pcs2
} //namespace methods
} //namespace scoring
} //namespace methods