RenderGridsToKinemage.hh

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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/ligand_docking/qsar/RenderGridsToKinemage.hh
/// @author Sam DeLuca

#ifndef INCLUDED_protocols_qsar_RenderGridsToKinemage_HH
#define INCLUDED_protocols_qsar_RenderGridsToKinemage_HH

// AUTO-REMOVED #include <core/pose/Pose.hh>

#include <protocols/moves/Mover.hh>
#include <utility/io/ozstream.fwd.hh>
#include <utility/tag/Tag.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>
#include <protocols/qsar/scoring_grid/SingleGrid.fwd.hh>

#include <protocols/qsar/RenderGridsToKinemage.fwd.hh>
#include <numeric/xyzVector.hh>

#include <utility/vector1.hh>



namespace protocols {
namespace qsar {

struct ColorGradient
{
  ColorGradient(numeric::xyzVector<core::Real> const & value,
      core::Real const & lower,
      core::Real const & upper,
      std::string const & name );

  numeric::xyzVector<core::Real> color_value;
  core::Real lower_bound;
  core::Real upper_bound;
  std::string color_name;
};

class RenderGridsToKinemage : public protocols::moves::Mover
{
public:

  RenderGridsToKinemage();
  RenderGridsToKinemage(RenderGridsToKinemage const & mover);
  virtual ~RenderGridsToKinemage();
  virtual moves::MoverOP clone() const;
  virtual std::string get_name() const;
  virtual void apply(core::pose::Pose & pose);
  virtual void parse_my_tag(utility::tag::TagPtr const tag,
      moves::DataMap & data,
      filters::Filters_map const & filters,
      protocols::moves::Movers_map const & movers,
      core::pose::Pose const & pose
      );
private:

  void setup_colors();
  void setup_one_color_scheme();
  void setup_two_color_scheme();
  void setup_three_color_scheme();
  void write_points(utility::io::ozstream & kin_file);
  void write_colors(utility::io::ozstream & kin_file);
  void write_header(utility::io::ozstream & kin_file);

private:
  std::string filename_;
  core::Size color_mode_;
  core::Size gradient_bins_;
  core::Size stride_;
  //core::Real low_cut_;
  //core::Real high_cut_;
  std::string grid_name_;
  numeric::xyzVector<core::Real> color_;
  numeric::xyzVector<core::Real> low_color_;
  numeric::xyzVector<core::Real> zero_color_;
  numeric::xyzVector<core::Real> high_color_;
  utility::vector1<ColorGradient> color_data_;
  scoring_grid::SingleGridOP grid_;

};

}
}
#endif