EtableOptions.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
/// @brief
/// @author

// Unit headers
#include <core/scoring/etable/EtableOptions.hh>

// AUTO-REMOVED #include <core/scoring/types.hh>
#include <basic/options/option.hh>

#include <basic/Tracer.hh>

// option key includes

#include <basic/options/keys/score.OptionKeys.gen.hh>
#include <basic/options/keys/corrections.OptionKeys.gen.hh>

#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace etable {

EtableOptions::EtableOptions() :
  max_dis( 6.0 ),
  bins_per_A2( 20 ),
  Wradius( 1.0 ),
  lj_switch_dis2sigma( 0.6 ),
  disable_polar_desolvation( false ),
  lj_hbond_OH_donor_dis(3.0),
  lj_hbond_hdis(1.95)
{
  using namespace basic::options;
  using namespace basic::options::OptionKeys;
  max_dis = option[ score::fa_max_dis ];
  if( option[ score::no_smooth_etables ] && !option[ score::fa_max_dis ].user() ) {
    basic::T("core.scoring.etable") << "no_smooth_etables requested and fa_max_dis not specified: using 5.5 as default" << std::endl;
    max_dis = 5.5;
  }
  if ( option[ score::no_lk_polar_desolvation ] ) {
    disable_polar_desolvation = false;
  }

  lj_hbond_OH_donor_dis = option[ corrections::score::lj_hbond_OH_donor_dis ];
  lj_hbond_hdis = option[ corrections::score::lj_hbond_hdis ];

}

} // etable
} // scoring
} // core