ProteinSCSampler.cc

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/// @file   protocols/match/upstream/ProteinSCSampler.cc
/// @brief  Class declarations for base class and simple derived class for SC sampling
/// @author Alex Zanghellini (zanghell@u.washington.edu)
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com), porting to mini

// Unit headers
#include <protocols/match/upstream/ProteinSCSampler.hh>

// Package headers
#include <protocols/match/upstream/OriginalScaffoldBuildPoint.hh>

// Project headers
#include <core/chemical/ResidueType.hh>
// AUTO-REMOVED #include <core/scoring/ScoringManager.hh>
#include <core/pack/dunbrack/RotamerLibrary.hh>
#include <core/pack/dunbrack/SingleResidueDunbrackLibrary.hh>

#include <utility/string_util.hh>

#include <core/pack/dunbrack/DunbrackRotamer.hh>
#include <utility/vector1.hh>


namespace protocols {
namespace match {
namespace upstream {

ProteinSCSampler::~ProteinSCSampler() {}

/// @details If there is no library, returns a one-element vector.
DunbrackSCSampler::DunbrackRotamerSampleDataVector
DunbrackSCSampler::samples(
  ScaffoldBuildPoint const & bb_conf,
  core::chemical::ResidueType const & restype
) const
{
  using namespace core::scoring;
  using namespace core::pack::dunbrack;

  RotamerLibrary const & rotlib( RotamerLibrary::get_instance() );
  SingleResidueRotamerLibraryCAP res_rotlib( rotlib.get_rsd_library( restype ) );

  if ( res_rotlib != 0 ) {

    SingleResidueDunbrackLibraryCAP dun_rotlib(
      dynamic_cast< SingleResidueDunbrackLibrary const * >
      ( res_rotlib.get() ));

    if ( dun_rotlib == 0 ) {
      utility_exit_with_message( "ERROR: Failed to retrieve a Dunbrack rotamer library for AA: " +
        utility::to_string( restype.aa() ) +  " named " +  restype.name() );
    }

    {
    if ( ! dynamic_cast< ProteinBackboneBuildPoint const * > ( & bb_conf ) ) {
      utility_exit_with_message( "ERROR: DunbrackSCSampler expects a ProteinBackboneBuildPoint but"
        "was handed an incompatible type.  ScaffoldBuildPoint #" +
        utility::to_string( bb_conf.index() ) + " is of an incompatible type" );
    }
    }

    ProteinBackboneBuildPoint const & bb(
      static_cast< ProteinBackboneBuildPoint const & >
      ( bb_conf ));

    return dun_rotlib->get_all_rotamer_samples( bb.phi(), bb.psi() );
  } else {
    /// No rotamer library.  Return one-element vector
    DunbrackRotamerSampleDataVector one_element_vector( 1 );
    return one_element_vector;
  }

}

}
}
}