DisulfideAtomIndices.cc

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// vi: set ts=2 sw=2 noet:
//
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/// @file   core/scoring/disulfides/DisulfideAtomIndices.cc
/// @brief  Disulfide Energy class implementation
/// @author Andrew Leaver-Fay

// Unit headers
#include <core/scoring/disulfides/DisulfideAtomIndices.hh>

// Project headers
#include <core/conformation/Residue.hh>

#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace disulfides {


DisulfideAtomIndices::DisulfideAtomIndices( conformation::Residue const & res ) :
  c_alpha_index_( res.atom_index( "CA" ) ),
  c_beta_index_( res.atom_index(  "CB" ) ),
  derivative_atom_types_( res.natoms(), NO_DERIVATIVES_FOR_ATOM )
{
  derivative_atom_types_[ c_alpha_index_ ] = CYS_C_ALPHA;
  derivative_atom_types_[ c_beta_index_  ] = CYS_C_BETA;

  if( res.type().has_atom_name("SG") ) {
    disulf_atom_index_ = res.atom_index( "SG" );
    derivative_atom_types_[ disulf_atom_index_ ] = CYS_S_GAMMA;
  }
  else {
    assert(res.type().has_atom_name("CEN") );//disulfides form to SG or CEN only

    disulf_atom_index_ = res.atom_index( "CEN" );
    derivative_atom_types_[ disulf_atom_index_ ] = CYS_CEN;
  }
}

bool
DisulfideAtomIndices::atom_gets_derivatives( Size atom_index ) const
{
  return derivative_atom_types_[ atom_index ] != NO_DERIVATIVES_FOR_ATOM;
}

DisulfideDerivativeAtom
DisulfideAtomIndices::derivative_atom( Size atom_index ) const
{
  return derivative_atom_types_[ atom_index ];
}



} // namespace disulfides
} // namespace scoring
} // namespace core