ResidueSelector.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
/// @author Phil Bradley


// // Unit headers
#include <core/chemical/ResidueSelector.hh>

// Package headers
// Commented by inclean daemon #include <core/chemical/AA.hh>
// Commented by inclean daemon #include <core/chemical/ResidueType.hh>
#include <core/chemical/ResidueTypeSet.hh>
// Commented by inclean daemon #include <core/chemical/VariantType.fwd.hh>

// Project headers

// Utility headers
#include <basic/options/option.hh>

// option key includes

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

#include <utility/vector1.hh>




// Commented by inclean daemon #include <utility/vector1.hh>
// Commented by inclean daemon #include <utility/pointer/owning_ptr.hh>
// Commented by inclean daemon #include <utility/pointer/ReferenceCount.hh>

// C++ headers
// Commented by inclean daemon #include <sstream>

namespace core {
namespace chemical {

/// @details Auto-generated virtual destructor
ResidueSelector::~ResidueSelector() {}

/// @details Auto-generated virtual destructor
ResidueSelectorSingle::~ResidueSelectorSingle() {}


////////////////////////////////////////////////////////////////////////////////////////

ResidueSelectorSingleOP
residue_selector_single_from_line( std::string const & line )
{
  std::istringstream l( line );
  std::string tag;
  l >> tag;
  if ( l.fail() ) return 0;
  bool desired_result( true );
  if ( tag == "NOT" ) {
    desired_result = false;
    l >> tag;
  }
  if ( tag == "AA" ) {
    AA aa;
    utility::vector1< AA > aas;
    l >> aa;
    while ( !l.fail() ) {
      aas.push_back( aa );
      l >> aa;
    }
    //std::cout << "AAline: " << aas.size() << ' ' << line << std::endl;
    if ( !aas.empty() ) return new Selector_AA( aas, desired_result );

  } else if ( tag == "NAME3" ) {
    std::string name3;
    utility::vector1< std::string > name3s;
    l >> name3;
    while ( !l.fail() ) {
      name3s.push_back( name3 );
      l >> name3;
    }
    if( !name3s.empty() )  return new Selector_NAME3( name3s, desired_result );

  } else if ( tag == "PROPERTY" ) {
    std::string property;
    utility::vector1< std::string > properties;
    l >> property;
    while ( !l.fail() && property[0] != '#' ) {
      properties.push_back( property );
      l >> property;
    }
    if ( !properties.empty() ) return new Selector_PROPERTY( properties, desired_result );

  } else if ( tag == "VARIANT_TYPE" ) {
    VariantType variant_type;
    utility::vector1< VariantType > variant_types;
    l >> variant_type;
    while ( !l.fail() && variant_type[0] != '#' ) {
      variant_types.push_back( variant_type );
      l >> variant_type;
    }
    if ( !variant_types.empty() ) return new Selector_VARIANT_TYPE( variant_types, desired_result );
  } else if ( tag == "CMDLINE_SELECTOR" ) {
    std::string selector_string;
    l >> selector_string; // if one wants AND logical operation make this a vector of selector_strings...
    if ( !selector_string.empty() ) return new Selector_CMDFLAG( selector_string, desired_result );
  }
  std::cout << "residue_selector_single: unrecognized line: " << line << std::endl;
  return 0;
}

///
ResidueTypeCOPs
ResidueSelector::select( ResidueTypeSet const & rsd_set )
{
  ResidueTypeCOPs rsd_list;
  for ( ResidueTypeCOPs::const_iterator it= rsd_set.residue_types().begin(), ite= rsd_set.residue_types().end();
        it != ite; ++it ) {
    if ( operator[]( **it ) ) rsd_list.push_back( *it );
  }
  return rsd_list;
}

Selector_CMDFLAG::Selector_CMDFLAG(
  std::string  const & flag_in,
                 bool const result
) : ResidueSelectorSingle( result )
{
  using namespace basic::options;
  using namespace basic::options::OptionKeys;
  b_flag_is_present_ = false;
  if ( !option[ OptionKeys::residues::patch_selectors ].user() ) return;
  for ( StringVectorOption::const_iterator it = option[ OptionKeys::residues::patch_selectors ]().begin(),
        eit = option[ OptionKeys::residues::patch_selectors ]().end(); it != eit ; ++ it ) {
    if ( *it == flag_in ) {
      b_flag_is_present_ = true;
      break;
    }
  }
}



} // chemical
} // core