#include <MgHydrater.hh>

Inheritance diagram for protocols::magnesium::MgHydrater:

Public Member Functions
	MgHydrater ()

	MgHydrater (utility::vector1< core::Size > const &mg_res_list)

	~MgHydrater () override

void	set_use_fast_frame_heuristic (bool const &setting)

bool	use_fast_frame_heuristic () const

void	apply (core::pose::Pose &pose) override
	Main Method. More...

std::string	get_name () const override
	Each derived class must specify its name. The class name. More...

void	set_excise_mini_pose (bool const &setting)

bool	excise_mini_pose () const

void	set_use_virtual_waters_as_placeholders (bool const &setting)

bool	use_virtual_waters_as_placeholders () const

void	set_verbose (bool const &setting)

bool	verbose () const

Public Member Functions inherited from protocols::moves::Mover
	Mover ()

virtual MoverOP	create ()

MoverCOP	get_self_ptr () const

MoverOP	get_self_ptr ()

MoverCAP	get_self_weak_ptr () const

MoverAP	get_self_weak_ptr ()

	Mover (std::string const &type_name)
	sets the type for a mover; name_ has been removed (2010/05/14) More...

virtual void	test_move (Pose &pose)
	: Unit test support function. Apply one move to a given pose. Allows extra test specific functions to be called before applying More...

virtual MoverOP	clone () const
	Return a clone of the Mover object. More...

virtual bool	reinitialize_for_each_job () const
	Inform the Job Distributor (August '08 vintage) whether this object needs to be freshly regenerated on each use. More...

virtual bool	reinitialize_for_new_input () const
	Inform the Job Distributor (August '08 vintage) whether this object needs to be regenerated when the input pose is about to change, (for example, if the Mover has special code on the first apply() that is only valid for that one input pose). More...

virtual MoverOP	fresh_instance () const
	Generates a new Mover object freshly created with the default ctor. More...

MoverStatus	get_last_move_status () const
	end parser interface, start Job Distributor interface///////////// More...

void	reset_status ()
	resets status to SUCCESS, meant to be used before an apply(). The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s. More...

virtual core::pose::PoseOP	get_additional_output ()
	Mechanism by which a mover may return multiple output poses from a single input pose. More...

void	set_type (std::string const &setting)
	Set the 'type' string. More...

std::string	get_type () const

void	type (const std::string &type_in)
	Set the 'type' string. More...

std::string const &	type () const
	Get the set 'type' string. More...

virtual void	set_input_pose (PoseCOP pose)
	setter for poses contained for rms More...

virtual void	set_native_pose (PoseCOP pose)
	setter for native poses contained for rms -— we should get rid of this method? it is widely used, but a bit unsafe More...

PoseCOP	get_input_pose () const

PoseCOP	get_native_pose () const

virtual void	parse_my_tag (TagCOP tag, basic::datacache::DataMap &data)
	Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing. More...

void	set_current_job (protocols::jobdist::BasicJobCOP job)

jobdist::BasicJobCOP	get_current_job () const

virtual void	set_current_tag (std::string const &new_tag)

std::string	get_current_tag () const
	A tag is a unique identifier used to identify structures produced by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor. More...

virtual void	show (std::ostream &output=std::cout) const
	Outputs details about the Mover, including current settings. More...

virtual core::Real	last_proposal_density_ratio ()

virtual void	clear_info ()
	Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file. More...

virtual Strings &	info ()
	non-const accessor More...

virtual Strings const &	info () const
	const accessor More...

virtual void	provide_citation_info (basic::citation_manager::CitationCollectionList &) const
	Provide citations to the passed CitationCollectionList Subclasses should add the info for themselves and any other classes they use. More...

Private Member Functions
void	hydrate_magnesium (core::pose::Pose &pose, core::Size const i)

void	hydrate_magnesium_in_pose (core::pose::Pose &pose, core::Size const i, bool force_full_shell=true)

numeric::xyzMatrix< core::Real >	set_frame (core::Vector const &orig, core::Vector const &xyz1, core::Vector const &xyz2) const

bool	hydrate_magnesium_with_orbital_frame (core::pose::Pose &pose, core::Size const i, utility::vector1< core::id::AtomID > const &nbr_atom_ids, numeric::xyzMatrix< core::Real > const &R, bool force_full_shell, core::Size &num_waters) const

void	update_full_model_info_with_new_waters (core::pose::Pose &pose, bool const expect_no_new_waters=false)

void	fix_fold_tree_in_excised_pose_for_mg_bound_waters (core::pose::Pose &pose, core::Size const mg_res, core::pose::Pose const &pose_full, utility::vector1< core::Size > const &slice_res) const

void	setup_virtual_waters_around_magnesiums (core::pose::Pose &pose)

Private Attributes
utility::vector1< core::Size >	mg_res_list_

bool	excise_mini_pose_

bool	use_fast_frame_heuristic_

numeric::UniformRotationSamplerCOP	urs_

MgWaterHydrogenPackerOP	mg_water_hydrogen_packer_

bool	use_virtual_waters_as_placeholders_

bool	verbose_

Additional Inherited Members
Public Types inherited from protocols::moves::Mover
typedef utility::tag::TagCOP	TagCOP

typedef core::pose::Pose	Pose

typedef core::pose::PoseCOP	PoseCOP

typedef std::list< std::string >	Strings

Static Public Member Functions inherited from protocols::moves::Mover
static std::string	name ()

static void	register_options ()
	Overload this static method if you access options within the mover. More...

Protected Member Functions inherited from protocols::moves::Mover
void	set_last_move_status (MoverStatus status)
	nonvirtual setter for MoverStatus last_status_. Protected means that only the mover itself will be able to change its own status. The job distributor (august 08 vintage) is aware of status set with this function and will do what the MoverStatus says. More...

Constructor & Destructor Documentation

protocols::magnesium::MgHydrater::MgHydrater ( )

References mg_water_hydrogen_packer_.

protocols::magnesium::MgHydrater::MgHydrater ( utility::vector1< core::Size > const & mg_res_list )

References mg_water_hydrogen_packer_.

protocols::magnesium::MgHydrater::~MgHydrater ( )

overridedefault

Member Function Documentation

void protocols::magnesium::MgHydrater::apply ( core::pose::Pose & )

overridevirtual

Main Method.

Implements protocols::moves::Mover.

References hydrate_magnesium(), mg_res_list_, core::conformation::Residue::name3(), core::pose::Pose::residue(), setup_virtual_waters_around_magnesiums(), core::pose::Pose::size(), and use_virtual_waters_as_placeholders_.

Referenced by protocols::magnesium::MgScanner::get_score(), and protocols::magnesium::hydrate_magnesiums().

bool protocols::magnesium::MgHydrater::excise_mini_pose ( ) const

inline

References excise_mini_pose_.

void protocols::magnesium::MgHydrater::fix_fold_tree_in_excised_pose_for_mg_bound_waters	(	core::pose::Pose &	pose,
		core::Size const	mg_res,
		core::pose::Pose const &	pose_full,
		utility::vector1< core::Size > const &	slice_res
	)		const

private

References protocols::magnesium::find_bound_waters_that_are_daughters_in_fold_tree(), protocols::magnesium::fix_water_jump(), core::pose::Pose::fold_tree(), and core::pose::Pose::size().

Referenced by hydrate_magnesium().

std::string protocols::magnesium::MgHydrater::get_name ( ) const

inlineoverridevirtual

Each derived class must specify its name. The class name.

Implements protocols::moves::Mover.

void protocols::magnesium::MgHydrater::hydrate_magnesium	(	core::pose::Pose &	pose,
		core::Size const	i
	)

private

References core::chemical::ResidueTypeBase::aa(), core::chemical::aa_h2o, protocols::magnesium::append_mg_bound_water(), core::conformation::Residue::clone(), excise_mini_pose_, fix_fold_tree_in_excised_pose_for_mg_bound_waters(), hydrate_magnesium_in_pose(), core::conformation::Residue::natoms(), protocols::magnesium::pdbslice(), core::pose::Pose::replace_residue(), core::pose::Pose::residue(), core::pose::Pose::residue_type(), core::pose::Pose::set_xyz(), core::pose::Pose::size(), update_full_model_info_with_new_waters(), protocols::magnesium::update_numbers_in_pdb_info(), use_virtual_waters_as_placeholders_, and core::pose::Pose::xyz().

Referenced by apply().

void protocols::magnesium::MgHydrater::hydrate_magnesium_in_pose	(	core::pose::Pose &	pose,
		core::Size const	i,
		bool	force_full_shell = `true`
	)

private

bool protocols::magnesium::MgHydrater::hydrate_magnesium_with_orbital_frame	(	core::pose::Pose &	pose,
		core::Size const	i,
		utility::vector1< core::id::AtomID > const &	nbr_atom_ids,
		numeric::xyzMatrix< core::Real > const &	R,
		bool	force_full_shell,
		core::Size &	num_waters
	)		const