ABEGO_SS_Map.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.
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// (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
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/// @file   protocols/frag_picker/quota/ABEGO_SS_Map.cc
/// @brief map ABEGO vs. SS combinations
/// @author Dominik Gront (dgront@chem.uw.edu.pl)

#include <protocols/frag_picker/quota/ABEGO_SS_Map.hh>

// utility headers
#include <utility/vector1.hh>
#include <core/types.hh>

#include <sstream>

#include <utility/options/BooleanVectorOption.hh>


namespace protocols {
namespace frag_picker {
namespace quota {

/// @details Auto-generated virtual destructor
ABEGO_SS_Map::~ABEGO_SS_Map() {}

char ABEGO_SS_Map::all_abego_[6] = {'X','A','B','E','G','O'};
char ABEGO_SS_Map::all_ss_[4] = {'X','H','E','L'};

ABEGO_SS_Map::ABEGO_SS_Map(utility::vector1< std::pair<Size,Size> > ss_abego_types) {

  for(Size i=1;i<=3;i++) {
      utility::vector1<bool> row;
      for(Size j=1;j<=5;j++)
    row.push_back(false);
      ss_abego_types_.push_back(row);
  }
  for(Size i=1;i<=ss_abego_types.size();i++)
      set_status(ss_abego_types[i],true);
}

std::string ABEGO_SS_Map::show_valid() {

    std::ostringstream ss;
    for(Size i=1;i<=3;i++) {
  for(Size j=1;j<=5;j++) {
      if(! ss_abego_types_[i][j] ) continue;
      ss<< "("<<all_ss_[i]<<","<<all_abego_[j]<<") ";
  }
    }

    return ss.str();
}

Size torsion2big_bin_id(core::Real const phi,  core::Real const psi,  core::Real const omega) {

   if ( std::abs( omega ) < 90 ) {
      return 5; // cis-omega
   } else if ( phi >= 0.0 ) {
      if ( -100 < psi && psi <= 100 ) {
         return 4; // alpha-L
      } else {
         return 3; // E
      }
   } else {
      if ( -125 < psi && psi <= 50 ) {
         return 1; // helical
      } else {
         return 2; // extended
      }
   }
   return 0;
}

Size abego_index(char abego_class) {

    switch(abego_class) {
  case 'A' :
  case 'a' :
      return 1;
  case 'B' :
  case 'b' :
      return 2;
  case 'E' :
  case 'e' :
      return 3;
  case 'G' :
  case 'g' :
      return 4;
  case 'O' :
  case 'o' :
      return 5;
  default :
      std::stringstream ss (std::stringstream::out);
      ss << "[ERROR] Unrecognized abego class id: "<<abego_class<<"\n";
      utility_exit_with_message(ss.str());
      return 0;
    }
}

Size ss_index(char ss_class) {

    switch(ss_class) {
  case 'H' :
  case 'h' :
      return 1;
  case 'E' :
  case 'e' :
      return 2;
  case 'C' :
  case 'c' :
  case 'L' :
  case 'l' :
      return 3;
  default :
      std::stringstream ss (std::stringstream::out);
      ss << "[ERROR] Unrecognized ss class id: "<<ss_class<<"\n";
      utility_exit_with_message(ss.str());
      return 0;
    }
}

} // quota
} // frag_picker
} // protocols