DimerPairing.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:
//
// This file is made available under the Rosetta Commons license.
// See http://www.rosettacommons.org/license
// (C) 199x-2007 University of Washington
// (C) 199x-2007 University of California Santa Cruz
// (C) 199x-2007 University of California San Francisco
// (C) 199x-2007 Johns Hopkins University
// (C) 199x-2007 University of North Carolina, Chapel Hill
// (C) 199x-2007 Vanderbilt University

/// @file
/// @brief
/// @author Nobuyasu Koga ( nobuyasu@uw.edu )


#include <protocols/fldsgn/topology/DimerPairing.hh>
#include <protocols/fldsgn/topology/SS_Info2.hh>
#include <ObjexxFCL/format.hh>

#include <utility/vector1.hh>



namespace protocols {
namespace fldsgn {
namespace topology {

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


/// @brief
DimerPairing::DimerPairing(
    Size const res1,
    Size const res2,
    Real const dist,
    Real const phi,
    Real const theta,
    Real const sigma,
    Real const dp,
    Size const sign1,
    Size const sign2,
    Real const score
): res1_( res1 ),
   res2_( res2 ),
   dist_( dist ),
   phi_( phi ),
   theta_( theta ),
   sigma_( sigma ),
   dp_( dp ),
   sign1_( sign1 ),
   sign2_( sign2 ),
   score_( score ),
   orient_( 'N' ),
   valid_( true )
{
  if( is_parallel( phi, theta ) ) {
    orient_ = 'P';
  } else {
    orient_ = 'A';
  }
}


/// @brief the pairing is parallel ?
bool
DimerPairing::is_parallel( Real const phi, Real const theta )
{
  if( phi <= 0.0 ){
    if( theta <= 70.0 ){
      return true;
    }else{
      return false;
    }
  }else{
    if( theta <= 110 ){
      return true;
    }else{
      return false;
    }
  }
  runtime_assert( false );
} // is_parallel

std::ostream& operator<<( std::ostream & out, const DimerPairing & dp )
{
  using ObjexxFCL::fmt::I;
  using ObjexxFCL::fmt::F;
  using ObjexxFCL::fmt::A;
  out << I( 4, dp.res1() )     << ' ' << I( 4, dp.res2() )     << ' '
      << F( 9, 3, dp.dist() )  << ' ' << F( 9, 3, dp.sigma() ) << ' '
      << F( 9, 3, dp.phi() )   << ' ' << F( 9, 3, dp.theta() ) << ' ' << F( 9, 3, dp.dp() )       << ' '
      << I( 2,    dp.sign1() ) << ' ' << I( 2, dp.sign2() )    << ' ' << A( 2,    dp.orient() ) << ' '
      << F( 9, 3, dp.score() ) << std::endl;
  return out;
}

/// @brief
bool pointer_sorter( DimerPairingCOP const a, DimerPairingCOP const b )
{
  return ( a->score() < b->score() );
}

/// @brief
void
DimerPairings::finalize( SS_Info2 const & ss_info )
{
  std::sort( begin(), end(), pointer_sorter );

  for ( iterator it=begin(), ite=end(); it!=ite ; ++it ){

    DimerPairing const & pairing( **it );
    if( !pairing.valid() ) continue;

    Size const res1( pairing.res1() );
    Size const res2( pairing.res2() );
    runtime_assert( res2 > res1 );

    Size const sign1( pairing.sign1() );
    Size const sign2( pairing.sign2() );

    Size const strand1( ss_info.strand_id( pairing.res1() ) );
    Size const strand2( ss_info.strand_id( pairing.res2() ) );
    runtime_assert( strand2 > strand1 );

    iterator it2( it );
    ++it2;
    for ( ; it2 != ite; ++it2 ) {

      DimerPairing & other( **it2 );
      if ( !other.valid() ) continue;

      Size const other_strand1( ss_info.strand_id( other.res1() ) );
      Size const other_strand2( ss_info.strand_id( other.res2() ) );

      //car if dimer1 and ss2 interact favorably and ss2 and dimer2 are in different strands
      //car and ss2 is on the same side of dimer1 as dimer2 is... then mark this pair as dissallowed
      if ( ( other.res1() == res1 && other_strand2 != strand2 && other.sign1() == sign1 ) ||
           ( other.res2() == res1 && other_strand1 != strand2 && other.sign2() == sign1 ) ||
           ( other.res1() == res2 && other_strand2 != strand1 && other.sign1() == sign2 ) ||
           ( other.res2() == res2 && other_strand1 != strand1 && other.sign2() == sign2 ) ) {
        other.valid( false );
      }

    } // it2
  } // it

} // finalize



std::ostream& operator<<( std::ostream & out, const DimerPairings &dps )
{
  using ObjexxFCL::fmt::I;
  using ObjexxFCL::fmt::LJ;
  using ObjexxFCL::fmt::RJ;
  out  << LJ(4, "#" ) << ' '
       << LJ(4, "res1" ) << ' ' << LJ(4, "res2"  ) << ' '
       << RJ(9, "dist" ) << ' ' << RJ(9, "sigma" ) << ' '
       << RJ(9,  "phi" ) << ' ' << RJ(9, "theta" ) << ' ' << RJ(9, "dp" ) << ' '
       << LJ(2,   "s1" ) << ' ' << LJ(2,    "s2" ) << ' ' << LJ(2, "pr" ) << ' '
       << RJ(9, "score") << std::endl;

  core::Size count( 0 );
  for ( DimerPairings::const_iterator it=dps.begin(), eit=dps.end(); it!=eit; ++it ) {
    if( !( **it).valid() ) continue;
    out << I( 4, count++ ) << ' ' ;
    out << (**it);
  }
  return out;
}



} // ns topology
} // ns fldsgn
} // ns protocols