Rosetta 3.4
Public Types | Public Member Functions
protocols::match::downstream::ActiveSiteGrid Class Reference

#include <ActiveSiteGrid.hh>

Inheritance diagram for protocols::match::downstream::ActiveSiteGrid:
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List of all members.

Public Types

typedef
utility::pointer::ReferenceCount 
parent
typedef core::Size Size
typedef core::Real Real
typedef core::Vector Vector
typedef
numeric::geometry::BoundingBox
< Vector
BoundingBox

Public Member Functions

virtual ~ActiveSiteGrid ()
 ActiveSiteGrid ()
 ActiveSiteGrid (ActiveSiteGrid const &)
ActiveSiteGrid const & operator= (ActiveSiteGrid const &rhs)
void set_bounding_box (BoundingBox const &bb)
 Set the bounding box for this grid.
void set_bin_width (Real width)
BoundingBox const & bounding_box () const
 Accessor for the bounding box.
Bool3DGrid const & grid () const
bool occupied (Vector const &p) const
 Is a point in this grid active? False for a point outside the bounding box.
void clear ()
 Reset all the voxels to false.
void initialize_from_gridlig_file (std::string const &fname)
void enlargen_to_capture_volume_within_radius_of_residue (core::conformation::Residue const &res, Real radius)
 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_sidechain (core::conformation::Residue const &res, Real radius)
 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_backbone (core::conformation::Residue const &res, Real radius)
 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 or_within_radius_of_residue (core::conformation::Residue const &res, Real radius)
 Set all the voxels within a certain radius of the residue atoms to true.
void or_within_radius_of_sidechain (core::conformation::Residue const &res, Real radius)
 Set all the voxels within a certain radius of the sidechain atoms to true.
void or_within_radius_of_backbone (core::conformation::Residue const &res, Real radius)
 Set all the voxels within a certain radius of the backbone atoms to true.
void initialize ()
 Ensures the grid is up-to-date after any calls to enlargen_*.

Member Typedef Documentation

typedef numeric::geometry::BoundingBox< Vector > protocols::match::downstream::ActiveSiteGrid::BoundingBox

Constructor & Destructor Documentation

protocols::match::downstream::ActiveSiteGrid::~ActiveSiteGrid ( ) [virtual]
protocols::match::downstream::ActiveSiteGrid::ActiveSiteGrid ( )
protocols::match::downstream::ActiveSiteGrid::ActiveSiteGrid ( ActiveSiteGrid const &  other)

Member Function Documentation

BoundingBox const& protocols::match::downstream::ActiveSiteGrid::bounding_box ( ) const [inline]

Accessor for the bounding box.

void protocols::match::downstream::ActiveSiteGrid::clear ( )

Reset all the voxels to false.

void protocols::match::downstream::ActiveSiteGrid::enlargen_to_capture_volume_within_radius_of_backbone ( core::conformation::Residue const &  res,
Real  radius 
)

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.

References core::conformation::Residue::first_sidechain_atom(), core::conformation::Residue::nheavyatoms(), and core::conformation::Residue::xyz().

void protocols::match::downstream::ActiveSiteGrid::enlargen_to_capture_volume_within_radius_of_residue ( core::conformation::Residue const &  res,
Real  radius 
)

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.

References core::conformation::Residue::nheavyatoms(), and core::conformation::Residue::xyz().

void protocols::match::downstream::ActiveSiteGrid::enlargen_to_capture_volume_within_radius_of_sidechain ( core::conformation::Residue const &  res,
Real  radius 
)

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.

References core::conformation::Residue::first_sidechain_atom(), core::conformation::Residue::nheavyatoms(), and core::conformation::Residue::xyz().

Bool3DGrid const & protocols::match::downstream::ActiveSiteGrid::grid ( ) const
void protocols::match::downstream::ActiveSiteGrid::initialize ( )

Ensures the grid is up-to-date after any calls to enlargen_*.

void protocols::match::downstream::ActiveSiteGrid::initialize_from_gridlig_file ( std::string const &  fname)
bool protocols::match::downstream::ActiveSiteGrid::occupied ( Vector const &  p) const

Is a point in this grid active? False for a point outside the bounding box.

Referenced by initialize_from_gridlig_file().

ActiveSiteGrid const & protocols::match::downstream::ActiveSiteGrid::operator= ( ActiveSiteGrid const &  rhs)
void protocols::match::downstream::ActiveSiteGrid::or_within_radius_of_backbone ( core::conformation::Residue const &  res,
Real  radius 
)

Set all the voxels within a certain radius of the backbone atoms to true.

References core::conformation::Residue::first_sidechain_atom(), and core::conformation::Residue::xyz().

void protocols::match::downstream::ActiveSiteGrid::or_within_radius_of_residue ( core::conformation::Residue const &  res,
Real  radius 
)

Set all the voxels within a certain radius of the residue atoms to true.

References core::conformation::Residue::nheavyatoms(), and core::conformation::Residue::xyz().

void protocols::match::downstream::ActiveSiteGrid::or_within_radius_of_sidechain ( core::conformation::Residue const &  res,
Real  radius 
)

Set all the voxels within a certain radius of the sidechain atoms to true.

References core::conformation::Residue::first_sidechain_atom(), core::conformation::Residue::nheavyatoms(), and core::conformation::Residue::xyz().

void protocols::match::downstream::ActiveSiteGrid::set_bin_width ( Real  width)
void protocols::match::downstream::ActiveSiteGrid::set_bounding_box ( BoundingBox const &  bb)

Set the bounding box for this grid.


The documentation for this class was generated from the following files:
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