InterfaceDefinitionCalculatorBase.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.
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// (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
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/// @file   core/pose/metrics/simple_metrics/InterfaceDefinitionCalculatorBase.cc
/// @brief  InterfaceDefinitionCalculatorBase class
/// @author John Karanicolas

// Unit headers
#include <core/pose/metrics/simple_calculators/InterfaceDefinitionCalculatorBase.hh>

#include <core/conformation/Conformation.hh>
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>

#include <cassert>

#include <utility/vector1.hh>


using namespace core;
using namespace core::pose;
using namespace core::pose::metrics;

namespace core{
namespace pose {
namespace metrics {
namespace simple_calculators {


InterfaceDefinitionCalculator::InterfaceDefinitionCalculator( Size const chain1_number, Size const chain2_number ) :
  StructureDependentCalculator(),
  chain1_number_(chain1_number),
  chain2_number_(chain2_number),
  got_chain_numbers_(true)
{
}

InterfaceDefinitionCalculator::InterfaceDefinitionCalculator( char const chain1_letter, char const chain2_letter ) :
  StructureDependentCalculator(),
  chain1_letter_(chain1_letter),
  chain2_letter_(chain2_letter),
  got_chain_numbers_(false)
{
}


void InterfaceDefinitionCalculator::verify_chain_setup( pose::Pose const & pose ) {
  if ( ! got_chain_numbers_ ) {
    chain1_number_ = chain_letter_to_number( pose, chain1_letter_ );
    chain2_number_ = chain_letter_to_number( pose, chain2_letter_ );
    got_chain_numbers_ = true;
  }
  fill_in_chain_terminii( pose );
  return;
}


// helper method to convert a single chain letter to a single chain number.
// returns 0 if chain letter not found
Size InterfaceDefinitionCalculator::chain_letter_to_number( pose::Pose const & pose, char const chain_id ) {
  char temp_letter_ = chain_id;
  for ( Size i = 1; i <= pose.total_residue(); ++i ) {
    if ( pose.pdb_info()->chain( i ) == temp_letter_ ) {
      return pose.chain( i );
    }
    else continue;
  }
  return 0; // if this happens, we haven't found our chain letter in the pose
}


// figures out chain terminii from chain numbers
void InterfaceDefinitionCalculator::fill_in_chain_terminii( pose::Pose const & pose ) {
  ch1_begin_num_ = pose.conformation().chain_begin( chain1_number_ );
  ch1_end_num_ = pose.conformation().chain_end( chain1_number_ );
  ch2_begin_num_ = pose.conformation().chain_begin( chain2_number_ );
  ch2_end_num_ = pose.conformation().chain_end( chain2_number_ );
  return;
}

} // simple_calculators
} // metrics
} // pose
} // core