HBEvalTuple.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 part of the Rosetta software suite and is made available under license.
// The Rosetta software is developed by the contributing members of the Rosetta Commons consortium.
// (C) 199x-2009 Rosetta Commons participating institutions and developers.
// For more information, see http://www.rosettacommons.org/.

/// @file   core/scoring/hbonds/HBEvalTuple.hh
/// @brief  Tuple describing data about the donor and acceptor in a single hbond
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

// unit headers
#include <core/scoring/hbonds/HBEvalTuple.hh>

// Package headers
#include <core/scoring/hbonds/hbonds_geom.hh>

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

// ObjexxFCL headers
#include <ObjexxFCL/FArray3D.hh>

namespace core {
namespace scoring {
namespace hbonds {

HBEvalTuple::HBEvalTuple(
  HBDonChemType don,
  HBAccChemType acc,
  HBSeqSep sequence_sep
) :
  don_type_( don ),
  acc_type_( acc ),
  seq_sep_( sequence_sep )
{
  update_hbevaltype();
}

HBEvalTuple::HBEvalTuple(
  int const datm,
  core::conformation::Residue const & don_rsd,
  int const aatm,
  core::conformation::Residue const & acc_rsd
)
{
  don_type_ = get_hb_don_chem_type(datm, don_rsd);
  acc_type_ = get_hb_acc_chem_type(aatm, acc_rsd);
  seq_sep_ = get_seq_sep(don_type_, acc_type_, don_rsd.polymeric_oriented_sequence_distance(acc_rsd));
  eval_type_ = HBEval_lookup(don_type_, acc_type_, seq_sep_);
}

bool
operator==(HBEvalTuple const & a, HBEvalTuple const & b){
  return(
    a.don_type_ == b.don_type_ &&
    a.acc_type_ == b.acc_type_ &&
    a.seq_sep_ == b.seq_sep_ &&
    a.eval_type_ == b.eval_type_
  );
}


void HBEvalTuple::don_type( HBDonChemType don )
{
  don_type_ = don;
  update_hbevaltype();
}

void HBEvalTuple::acc_type( HBAccChemType acc )
{
  acc_type_ = acc;
  update_hbevaltype();
}

void HBEvalTuple::sequence_sep( HBSeqSep seqsep )
{
  seq_sep_ = seqsep;
  update_hbevaltype();
}

void HBEvalTuple::update_hbevaltype()
{
    eval_type_ = HBEval_lookup(don_type_, acc_type_, seq_sep_ );
}



} // namespace hbonds
} // namespace scoring
} // namespace core