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protocols::cryst::DockLatticeMover Class Reference

#include <refinable_lattice.hh>

Inheritance diagram for protocols::cryst::DockLatticeMover:
Inheritance graph
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Public Member Functions

 DockLatticeMover ()
 
 DockLatticeMover (core::scoring::ScoreFunctionOP sf_cen_in)
 
void set_defaults ()
 
void initialize (core::pose::Pose &pose, core::Real contact_dist_scale=1.0)
 
void randomize_chis (core::pose::Pose &pose)
 
void perturb_rb (core::pose::Pose &pose)
 
void perturb_chis (core::pose::Pose &pose)
 
void perturb_lattice (core::pose::Pose &pose)
 
void repack (core::pose::Pose &pose, bool rottrials=false)
 
void slide_lattice (core::pose::Pose &pose)
 
bool regenerate_lattice (core::pose::Pose &pose)
 
void apply (core::pose::Pose &pose) override
 Main Method. More...
 
void set_rot_mag (core::Real rot_mag_in)
 
void set_trans_mag (core::Real trans_mag_in)
 
void set_ncycles (core::Size ncycles_in)
 
void set_scorefunction (core::scoring::ScoreFunctionOP sf_new)
 
void set_temp (core::Real val)
 
protocols::moves::MoverOP clone () const override
 Return a clone of the Mover object. More...
 
protocols::moves::MoverOP fresh_instance () const override
 Generates a new Mover object freshly created with the default ctor. More...
 
void parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data) override
 Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing. More...
 
std::string get_name () const override
 Each derived class must specify its name. The class name. More...
 
- 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 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...
 
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
 
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 Stringsinfo ()
 non-const accessor More...
 
virtual Strings const & info () const
 const accessor More...
 
virtual bool mover_provides_citation_info () const
 Does this mover provide information about how to cite it? More...
 
virtual utility::vector1
< basic::citation_manager::CitationCollectionCOP > 
provide_citation_info () const
 Provide the citation. More...
 
virtual bool mover_is_unpublished () const
 Does this mover indicate that it is unpublished (and, by extension, that the author should be included in publications resulting from it)? More...
 
virtual utility::vector1
< basic::citation_manager::UnpublishedModuleInfoCOP > 
provide_authorship_info_for_unpublished () const
 Provide a list of authors and their e-mail addresses, as strings. More...
 

Static Public Member Functions

static std::string mover_name ()
 
static void provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd)
 
- 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...
 

Private Attributes

core::scoring::ScoreFunctionOP sf_
 
std::map< core::Size,
core::conformation::symmetry::SymDof
symdofs_
 
core::Size SUBjump_
 
core::Size Ajump_
 
core::Size Bjump_
 
core::Size Cjump_
 
core::Real rot_mag_
 
core::Real trans_mag_
 
core::Real chi_mag_
 
core::Real kT_
 
core::Real contact_dist_
 
core::Real init_score_cut_
 
numeric::xyzVector< core::Reallattice_mag_
 
core::Size ncycles_
 
std::string spacegroup_
 
core::Size mult_
 
bool randomize_
 
bool min_
 
bool min_lattice_
 
bool final_min_
 
bool pack_
 
bool perturb_chi_
 
bool verbose_
 
bool recover_low_
 
core::pose::PoseOP native_
 

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
 
- 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::cryst::DockLatticeMover::DockLatticeMover ( )
protocols::cryst::DockLatticeMover::DockLatticeMover ( core::scoring::ScoreFunctionOP  sf_cen_in)

Member Function Documentation

void protocols::cryst::DockLatticeMover::apply ( core::pose::Pose )
overridevirtual
protocols::moves::MoverOP protocols::cryst::DockLatticeMover::clone ( ) const
inlineoverridevirtual

Return a clone of the Mover object.

clone is meant to return an OP'ed deep copy of this object. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function.

Reimplemented from protocols::moves::Mover.

protocols::moves::MoverOP protocols::cryst::DockLatticeMover::fresh_instance ( ) const
inlineoverridevirtual

Generates a new Mover object freshly created with the default ctor.

fresh_instance is meant to return a new object of this class, created with the default constructor. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function. This is used by the August 08 job distributor.

Reimplemented from protocols::moves::Mover.

std::string protocols::cryst::DockLatticeMover::get_name ( ) const
overridevirtual

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

Implements protocols::moves::Mover.

void protocols::cryst::DockLatticeMover::initialize ( core::pose::Pose pose,
core::Real  contact_dist_scale = 1.0 
)

References protocols::comparative_modeling::features::A, core::io::CrystInfo::A(), protocols::cryst::Spacegroup::A(), core::pose::add_score_line_string(), core::io::CrystInfo::alpha(), protocols::cryst::Spacegroup::alpha(), protocols::cryst::UpdateCrystInfo::apply(), protocols::cryst::MakeLatticeMover::apply(), core::pose::Pose::apply_transform_Rx_plus_v(), core::chemical::element::B, core::io::CrystInfo::B(), protocols::cryst::Spacegroup::B(), core::io::CrystInfo::beta(), protocols::cryst::Spacegroup::beta(), core::chemical::element::C, core::io::CrystInfo::C(), protocols::cryst::Spacegroup::C(), core::pose::Pose::conformation(), protocols::cryst::MakeLatticeMover::contact_dist(), core::scoring::fa_atr, core::scoring::fa_rep, core::pose::Pose::fold_tree(), core::io::CrystInfo::gamma(), protocols::cryst::Spacegroup::gamma(), protocols::cryst::Spacegroup::get_nsubdivisions(), protocols::cryst::getMW(), protocols::cryst::Spacegroup::name(), protocols::cryst::Spacegroup::nsymmops(), core::kinematics::FoldTree::num_jump(), core::pose::Pose::pdb_info(), protocols::cryst::Spacegroup::pdbname(), core::scoring::rg, protocols::cryst::Spacegroup::set_parameters(), protocols::cryst::MakeLatticeMover::set_refinable_lattice(), protocols::cryst::Spacegroup::set_spacegroup(), protocols::cryst::MakeLatticeMover::set_validate_lattice(), protocols::cryst::MakeLatticeMover::sg(), core::io::CrystInfo::spacegroup(), protocols::cryst::MakeLatticeMover::symmops(), and protocols::cryst::Spacegroup::volume().

std::string protocols::cryst::DockLatticeMover::mover_name ( )
static
void protocols::cryst::DockLatticeMover::parse_my_tag ( utility::tag::TagCOP  tag,
basic::datacache::DataMap &  data 
)
overridevirtual

Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing.

Some movers need not be parsed, so we shouldn't force people to reimplement this method. However, we should be chatty about the fact that someone is using a RosettaScripts interface to a mover which didn't define parse_my_tag()

Reimplemented from protocols::moves::Mover.

References core::scoring::parse_score_function().

void protocols::cryst::DockLatticeMover::perturb_chis ( core::pose::Pose pose)
void protocols::cryst::DockLatticeMover::perturb_lattice ( core::pose::Pose pose)
void protocols::cryst::DockLatticeMover::perturb_rb ( core::pose::Pose pose)
void protocols::cryst::DockLatticeMover::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)
static
void protocols::cryst::DockLatticeMover::randomize_chis ( core::pose::Pose pose)
bool protocols::cryst::DockLatticeMover::regenerate_lattice ( core::pose::Pose pose)
void protocols::cryst::DockLatticeMover::repack ( core::pose::Pose pose,
bool  rottrials = false 
)
void protocols::cryst::DockLatticeMover::set_defaults ( )
void protocols::cryst::DockLatticeMover::set_ncycles ( core::Size  ncycles_in)
inline

References ncycles_.

void protocols::cryst::DockLatticeMover::set_rot_mag ( core::Real  rot_mag_in)
inline

References rot_mag_.

void protocols::cryst::DockLatticeMover::set_scorefunction ( core::scoring::ScoreFunctionOP  sf_new)
inline

References sf_.

void protocols::cryst::DockLatticeMover::set_temp ( core::Real  val)
inline
void protocols::cryst::DockLatticeMover::set_trans_mag ( core::Real  trans_mag_in)
inline

References trans_mag_.

void protocols::cryst::DockLatticeMover::slide_lattice ( core::pose::Pose pose)

Member Data Documentation

core::Size protocols::cryst::DockLatticeMover::Ajump_
private
core::Size protocols::cryst::DockLatticeMover::Bjump_
private
core::Real protocols::cryst::DockLatticeMover::chi_mag_
private
core::Size protocols::cryst::DockLatticeMover::Cjump_
private
core::Real protocols::cryst::DockLatticeMover::contact_dist_
private
bool protocols::cryst::DockLatticeMover::final_min_
private
core::Real protocols::cryst::DockLatticeMover::init_score_cut_
private
core::Real protocols::cryst::DockLatticeMover::kT_
private

Referenced by set_temp().

numeric::xyzVector< core::Real > protocols::cryst::DockLatticeMover::lattice_mag_
private
bool protocols::cryst::DockLatticeMover::min_
private
bool protocols::cryst::DockLatticeMover::min_lattice_
private
core::Size protocols::cryst::DockLatticeMover::mult_
private
core::pose::PoseOP protocols::cryst::DockLatticeMover::native_
private
core::Size protocols::cryst::DockLatticeMover::ncycles_
private

Referenced by set_ncycles().

bool protocols::cryst::DockLatticeMover::pack_
private
bool protocols::cryst::DockLatticeMover::perturb_chi_
private
bool protocols::cryst::DockLatticeMover::randomize_
private
bool protocols::cryst::DockLatticeMover::recover_low_
private
core::Real protocols::cryst::DockLatticeMover::rot_mag_
private

Referenced by set_rot_mag().

core::scoring::ScoreFunctionOP protocols::cryst::DockLatticeMover::sf_
private

Referenced by set_scorefunction().

std::string protocols::cryst::DockLatticeMover::spacegroup_
private
core::Size protocols::cryst::DockLatticeMover::SUBjump_
private
std::map< core::Size, core::conformation::symmetry::SymDof > protocols::cryst::DockLatticeMover::symdofs_
private
core::Real protocols::cryst::DockLatticeMover::trans_mag_
private

Referenced by set_trans_mag().

bool protocols::cryst::DockLatticeMover::verbose_
private

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