ActiveSiteGrid.hh

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// (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/match/ActiveSiteGrid.hh
/// @brief
/// @author Alex Zanghellini (zanghell@u.washington.edu)
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com), porting to mini

#ifndef INCLUDED_protocols_match_downstream_ActiveSiteGrid_hh
#define INCLUDED_protocols_match_downstream_ActiveSiteGrid_hh

// Unit headers
// AUTO-REMOVED #include <protocols/match/downstream/ExternalGeomSampler.fwd.hh>

// Package headers
#include <protocols/match/BumpGrid.fwd.hh>

// Project headers
#include <core/types.hh>
#include <core/conformation/Residue.fwd.hh>

// Numeric headers
#include <numeric/xyzVector.hh>
#include <numeric/geometry/BoundingBox.hh>

// Utility headers
// AUTO-REMOVED #include <utility/vector1.hh>
#include <utility/pointer/ReferenceCount.hh>

// C++ headers

namespace protocols {
namespace match {
namespace downstream {

class ActiveSiteGrid : public utility::pointer::ReferenceCount {
public:
  typedef utility::pointer::ReferenceCount parent;
  typedef core::Size Size;
  typedef core::Real Real;
  typedef core::Vector Vector;
  typedef numeric::geometry::BoundingBox< Vector > BoundingBox;

public:
  virtual ~ActiveSiteGrid();

  ActiveSiteGrid();
  ActiveSiteGrid( ActiveSiteGrid const & );

  ActiveSiteGrid const &
  operator = ( ActiveSiteGrid const & rhs );

  /// @brief Set the bounding box for this grid
  void
  set_bounding_box( BoundingBox const & bb );

  void
  set_bin_width( Real width );

  /// @brief Accessor for the bounding box
  BoundingBox const &
  bounding_box() const {
    return bb_;
  }

  Bool3DGrid const &
  grid() const;

  /// @brief Is a point in this grid active?  False for a point outside the bounding box.
  bool
  occupied( Vector const & p ) const;

  /// @brief Reset all the voxels to false
  void
  clear();

  void
  initialize_from_gridlig_file( std::string const & fname );

  /// @brief Set the bounding box to be large enough to hold the volume within the
  /// radius of any atom in the given residue.  This function has the side-effect of
  /// clearing the grid.
  void
  enlargen_to_capture_volume_within_radius_of_residue(
    core::conformation::Residue const & res,
    Real radius
  );

  /// @brief Set the bounding box to be large enough to hold the volume within the
  /// radius of any sidechain atom in the given residue.  This function has the side-effect of
  /// clearing the grid.
  void
  enlargen_to_capture_volume_within_radius_of_sidechain(
    core::conformation::Residue const & res,
    Real radius
  );

  /// @brief Set the bounding box to be large enough to hold the volume within the
  /// radius of any backbone atom in the given residue.  This function has the side-effect of
  /// clearing the grid.
  void
  enlargen_to_capture_volume_within_radius_of_backbone(
    core::conformation::Residue const & res,
    Real radius
  );


  /// @brief Set all the voxels within a certain radius of the residue atoms to true.
  void
  or_within_radius_of_residue(
    core::conformation::Residue const & res,
    Real radius
  );

  /// @brief Set all the voxels within a certain radius of the sidechain atoms to true.
  void
  or_within_radius_of_sidechain(
    core::conformation::Residue const & res,
    Real radius
  );

  /// @brief Set all the voxels within a certain radius of the backbone atoms to true.
  void
  or_within_radius_of_backbone(
    core::conformation::Residue const & res,
    Real radius
  );

  /// @brief Ensures the grid is up-to-date after any calls to enlargen_*.
  void initialize();

private:

  /// @brief Increase the size of the bounding box to contain a given volume
  void
  swell_bounding_box(
    Vector lower,
    Vector upper,
    Real radius
  );

  /// @brief Ensure that the grid has the appropriate bounding box.  This resets the grid
  /// if the object has modifications to its bounding box that have not yet been transfered
  /// to its grid.
  void
  prep_grid();

private:

  Real bin_width_;
  BoundingBox bb_;
  Bool3DGridOP grid_;
  bool reset_grid_bb_;

};

}
}
}

#endif