CountPairFactory.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.

/// @file   core/scoring/etable/count_pair/CountPairFactory.fwd.hh
/// @brief
/// @author Andrew Leaver-Fay (leaverfa@email.unc.edu)

// Unit Headers
#include <core/scoring/etable/count_pair/CountPairFactory.hh>

// Package Headers
#include <core/scoring/etable/count_pair/types.hh>
#include <core/scoring/etable/count_pair/CountPairAll.hh>
#include <core/scoring/etable/count_pair/CountPairFunction.hh>
// AUTO-REMOVED #include <core/scoring/etable/count_pair/CountPairNone.hh>
#include <core/scoring/etable/count_pair/CountPair1B.hh>
#include <core/scoring/etable/count_pair/CountPairIntraRes.hh>
#include <core/scoring/etable/count_pair/CountPairGeneric.hh>

#include <core/scoring/etable/count_pair/CountPairCrossover3.hh>
#include <core/scoring/etable/count_pair/CountPairCrossover4.hh>


// Project Headers
#include <core/chemical/ResidueConnection.hh>
#include <core/conformation/Residue.hh>
// AUTO-REMOVED #include <core/conformation/PseudoBond.hh>
#include <core/scoring/etable/atom_pair_energy_inline.hh>

//Auto Headers
#include <core/scoring/etable/Etable.hh>
#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace etable {
namespace count_pair {

CountPairFunctionOP
CountPairFactory::create_count_pair_function(
  conformation::Residue const & res1,
  conformation::Residue const & res2,
  CPCrossoverBehavior crossover
)
{
  CPResidueConnectionType connection = determine_residue_connection( res1, res2 );
  CountPairFunctionOP cpfxn;

  if ( connection != CP_NO_BONDS )
  {
    switch ( connection ) {
      case CP_NO_BONDS :
        utility_exit();
      break;
      case CP_ONE_BOND: {
        // scope for res1connat, res2connat initializations
        assert( res1.connections_to_residue( res2 ).size() == 1 );
        assert( res2.connections_to_residue( res1 ).size() == 1 );

        Size res1connat = res1.residue_connection( res1.connections_to_residue( res2 )[ 1 ] ).atomno();
        Size res2connat = res2.residue_connection( res2.connections_to_residue( res1 )[ 1 ] ).atomno();
        switch ( crossover ) {
          case CP_CROSSOVER_3 :
            cpfxn = new CountPair1B< CountPairCrossover3 >( res1, res1connat, res2, res2connat );
          break;
          case CP_CROSSOVER_4 :
            cpfxn = new CountPair1B< CountPairCrossover4 >( res1, res1connat, res2, res2connat );
          break;
        }
      }
      break;
      default: {
        CountPairGenericOP gcpfxn = new CountPairGeneric( res1, res2 );
        gcpfxn->set_crossover( crossover == CP_CROSSOVER_3 ? 3 : 4 );
        cpfxn = gcpfxn;
      }
      break;
    }
  } else {
    cpfxn = new CountPairAll;
  }
  return cpfxn;
}


/// @details Instantiate a count-pair function on the *stack* and rely on an
/// invoker to call a function of the newly created count-pair function.  The
/// count-pair function is removed from the stack without new or delete having
/// been called.
void
CountPairFactory::create_count_pair_function_and_invoke(
  conformation::Residue const & res1,
  conformation::Residue const & res2,
  CPCrossoverBehavior crossover,
  Invoker & invoker
)
{
  CPResidueConnectionType connection = determine_residue_connection( res1, res2 );

  if ( connection != CP_NO_BONDS )
  {
    switch ( connection ) {
      case CP_NO_BONDS :
        utility_exit();
      break;
      case CP_ONE_BOND: {
        // scope for res1connat, res2connat initializations
        assert( res1.connections_to_residue( res2 ).size() == 1 );
        assert( res2.connections_to_residue( res1 ).size() == 1 );

        Size res1connat = res1.residue_connection( res1.connections_to_residue( res2 )[ 1 ] ).atomno();
        Size res2connat = res2.residue_connection( res2.connections_to_residue( res1 )[ 1 ] ).atomno();
        switch ( crossover ) {
          case CP_CROSSOVER_3 : {
            CountPair1B< CountPairCrossover3 > cpfxn( res1, res1connat, res2, res2connat );
            invoker.invoke( cpfxn );
          }
          break;
          case CP_CROSSOVER_4 : {
            CountPair1B< CountPairCrossover4 > cpfxn( res1, res1connat, res2, res2connat );
            invoker.invoke( cpfxn );
          }
          break;
        }
      }
      break;
      default: {
        CountPairGeneric gcpfxn( res1, res2 );
        gcpfxn.set_crossover( crossover == CP_CROSSOVER_3 ? 3 : 4 );
        invoker.invoke( gcpfxn );
      }
      break;
    }
  } else {
    CountPairAll cpfxn;
    invoker.invoke( cpfxn );
  }
}

CPResidueConnectionType
CountPairFactory::determine_residue_connection(
  conformation::Residue const & res1,
  conformation::Residue const & res2
)
{
  if ( res1.is_pseudo_bonded( res2.seqpos() )) {
    return CP_MULTIPLE_BONDS_OR_PSEUDOBONDS;
  } else if ( res1.is_bonded(res2) ) {
    if ( res1.connections_to_residue( res2 ).size() == 1 ) {
      return CP_ONE_BOND;
    } else {
      return CP_MULTIPLE_BONDS_OR_PSEUDOBONDS;
    }
  }

  return CP_NO_BONDS;
}


CountPairFunctionOP
CountPairFactory::create_intrares_count_pair_function(
  conformation::Residue const & res,
  CPCrossoverBehavior crossover
)
{
  CountPairFunctionOP cpfxn;

  switch ( crossover ) {
    case CP_CROSSOVER_3 :
      cpfxn = new CountPairIntraRes< CountPairCrossover3 >( res );
    break;
    case CP_CROSSOVER_4 :
      cpfxn = new CountPairIntraRes< CountPairCrossover4 >( res );
    break;
  }

  return cpfxn;

}

} // namespace count_pair
} // namespace etable
} // namespace scoring
} // namespace core