BumpSelector.cc

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//
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/// @file   core/pack/rotamer_set/BumpSelector.cc
/// @brief  bump selector class implementation
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

//Unit headers
#include <core/pack/rotamer_set/BumpSelector.hh>

namespace core {
namespace pack {
namespace rotamer_set {

BumpSelector::BumpSelector() :
  starting_rot_bumpenergy_( 1e9 ),
  max_rot_bumpenergy_( 5.0 )
{}

void
BumpSelector::set_max_rot_bumpenergy( Energy setting )
{
  max_rot_bumpenergy_ = setting;
}


/// @details the bump selector is designed to include one lowest bump energy
/// rotamer for each aa-pos if (aoif) all rotamers fail the bump filter
/// this function signals the bump selector that a new seqpos+aa+aav
/// combination is being started in the rotamer creation loop, which
/// resets the selector process to the ground state
///
void
BumpSelector::reset()
{
  best_rot_bumpenergy_ = starting_rot_bumpenergy_;
}


/// @detais the bump selector is designed to include  one lowest bump energy
/// rotamer for each aa-pos if (aoif) all rotamers fail the bump filter.
/// this function decides whether the current rotamer should be deleted, or
/// if the previous best rotamer should be deleted and the current rotamer
/// should take its place
BumpSelectorDecision
BumpSelector::iterate_bump_selector(
  Energy bumpenergy
)
{

  //delete_current_rot = false;
  //delete_previous_rot = false;

  //static bool use_input_bump_cutoff( truefalseoption("pack_bump_cutoff") );
  //static float input_bump_cutoff(
  //  use_input_bump_cutoff ? realafteroption("pack_bump_cutoff") : max_rot_bumpenergy );

  //// determine if the current rot should be erased
  ////
  //// reasons:
  //// 1) it's not the first rot for this aa
  ////   and this rot has an bump energy higher
  ////   than both the bump threshold and the
  ////   that of the best rotamer so far considered
  ////
  //// ! note that this introduces an unnecessary
  ////   extra rot w/ include current (?still does?)
  ////
  if ( best_rot_bumpenergy_ != starting_rot_bumpenergy_ &&
    ( bumpenergy > max_rot_bumpenergy_ ) &&
    ( bumpenergy >= best_rot_bumpenergy_) )
  {
    //delete_current_rot = true;
    return DELETE_ROTAMER;
  }

  //// determine if the previous rot should be deleted and
  //// the current rotamer inserted in its place
  ////
  //// reasons:
  ////  1) the current rot is not the first rot for this aa
  ////     and it has a lower bump energy than the previous
  ////     rot and no rotamers have a bump energy below the
  ////     bump threshold
  ////  2) the current rot is not the first rot for this aa
  ////     and the current rot is the first rotamer with a
  ////     bump energy lower than the bump threshold
  ////
  if ( best_rot_bumpenergy_ != starting_rot_bumpenergy_ &&
    bumpenergy < best_rot_bumpenergy_ &&
    (best_rot_bumpenergy_ > max_rot_bumpenergy_ ))
  {
    //delete_previous_rot = true;
    best_rot_bumpenergy_ = bumpenergy;
    return DELETE_PREVIOUS_ROTAMER;
  }

  //// update best bumpenergy
  ////
  if ( bumpenergy < best_rot_bumpenergy_ ) {
    best_rot_bumpenergy_ = bumpenergy;
  }
  return KEEP_ROTAMER;

}


} // rotamer_set
} // pack
} // core