ResidueDecompositionCalculator.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   protocols/toolbox/PoseMetricCalculators/ResidueDecompositionCalculator.cc
/// @brief  ResidueDecompositionCalculator class
/// @author Colin A. Smith

// Unit headers
#include <protocols/toolbox/pose_metric_calculators/ResidueDecompositionCalculator.hh>

#include <core/pose/Pose.hh>
#include <basic/MetricValue.hh>

#include <utility/string_util.hh>

#include <cassert>

#include <utility/vector1.hh>


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

namespace protocols{
namespace toolbox {
namespace pose_metric_calculators {

ResidueDecompositionCalculator::ResidueDecompositionCalculator():
  StructureDependentCalculator()
{
}

ResidueDecompositionCalculator::ResidueDecompositionCalculator(
  ResidueDecompositionCalculator const & calculator
):
  StructureDependentCalculator(),
  residue_decomposition_(calculator.residue_decomposition()),
  residue_set_numbers_(calculator.residue_set_numbers())
{
}

std::string
ResidueDecompositionCalculator::print(
  std::string const & key
) const
{
  if ( key == "num_sets" ) {
    return utility::to_string( residue_decomposition_.size() );
  } else if ( key == "residue_decomposition" ) {
    std::ostringstream sstream;
    sstream << "[";
    for (core::Size i = 1; i <= residue_decomposition_.size(); ++i) {
      if (i > 1) sstream << ", ";
      sstream << "Set " << i << " (" << set_names_[i] << "): [";
      for (std::set<core::Size>::const_iterator iter = residue_decomposition_[i].begin();
           iter != residue_decomposition_[i].end(); ++iter) {
        if (iter != residue_decomposition_[i].begin()) sstream << ", ";
        sstream << *iter;
      }
      sstream << "]";
    }
    sstream << "]";
    return sstream.str();
  } else if ( key == "residue_set_numbers" ) {
    std::ostringstream sstream;
    sstream << "[";
    for (core::Size i = 1; i <= residue_set_numbers_.size(); ++i) {
      if (i > 1) sstream << ", ";
      sstream << i << ": " << residue_set_numbers_[i];
    }
    sstream << "]";
    return sstream.str();
  } else if ( key == "set_names" ) {
    std::ostringstream sstream;
    sstream << "[";
    for (core::Size i = 1; i <= set_names_.size(); ++i) {
      if (i > 1) sstream << ", ";
      sstream << set_names_[i];
    }
    sstream << "]";
    return sstream.str();
  }

  basic::Error() << "This Calculator cannot compute metric " << key << std::endl;
  utility_exit();
  return "";
}

void
ResidueDecompositionCalculator::lookup(
  std::string const & key,
  basic::MetricValueBase * valptr
) const
{
  if ( key == "num_sets" ) {
    core::Size dummy_size(0);
    basic::check_cast( valptr, &dummy_size, "num_sets expects to return a Size" );
    (static_cast<basic::MetricValue<core::Size> *>(valptr))->set( residue_decomposition_.size() );

  } else if ( key == "residue_decomposition" ) {
    basic::check_cast( valptr, &residue_decomposition_, "decomposition expects to return a utility::vector1<std::set<core::Size> >" );
    (static_cast<basic::MetricValue<utility::vector1<std::set<core::Size> > > *>(valptr))->set( residue_decomposition_ );

  } else if ( key == "residue_set_numbers" ) {
    basic::check_cast( valptr, &residue_set_numbers_, "set_numbers expects to return a utility::vector1< core::Size >" );
    (static_cast<basic::MetricValue<utility::vector1<core::Size> > *>(valptr))->set( residue_set_numbers_ );

  } else if ( key == "set_names" ) {
    basic::check_cast( valptr, &set_names_, "set_names expects to return a utility::vector1< std::string >" );
    (static_cast<basic::MetricValue<utility::vector1<std::string> > *>(valptr))->set( set_names_ );

  } else {
    basic::Error() << "ResidueDecompositionCalculator cannot compute the requested metric " << key << std::endl;
    utility_exit();
  }
}

void
ResidueDecompositionCalculator::residue_decomposition_to_set_numbers(
  core::pose::Pose const & this_pose
)
{
  // reset residue_set_numbers_ to zeros
  residue_set_numbers_.assign(this_pose.total_residue(), 0);

  for (core::Size i = 1; i <= residue_decomposition_.size(); ++i) {
    for (std::set<core::Size>::iterator iter = residue_decomposition_[i].begin(); iter != residue_decomposition_[i].end(); ++iter) {
      if (*iter <= residue_set_numbers_.size()) residue_set_numbers_[*iter] = i;
    }
  }
}

void
ResidueDecompositionCalculator::residue_set_numbers_to_decomposition()
{
  // reset residue_decomposition_ to the correct number of empty sets
  core::Size max_set_number = 0;
  for (core::Size i = 1; i <= residue_set_numbers_.size(); ++i) {
    core::Size const residue_set_number(residue_set_numbers_[i]);
    if (residue_set_number > max_set_number) max_set_number = residue_set_number;
  }
  residue_decomposition_.resize(max_set_number);
  for (core::Size i = 1; i <= residue_decomposition_.size(); ++i) {
    residue_decomposition_[i].clear();
  }

  for (core::Size i = 1; i <= residue_set_numbers_.size(); ++i) {
    core::Size const residue_set_number(residue_set_numbers_[i]);
    if (residue_set_number > 0) residue_decomposition_[residue_set_number].insert(i);
  }
}


} // PoseMetricCalculators
} // toolbox
} // protocols