Rosetta 3.5
|
#include <NonlocalFrags.hh>
Public Member Functions | |
NonlocalFrags () | |
Constructs a new mover. More... | |
void | apply (core::pose::Pose &pose) |
Finds interacting non-local fragment pairs. More... | |
std::string | get_name () const |
Returns the name of this mover. More... | |
protocols::moves::MoverOP | clone () const |
Creates a copy of this instance. More... | |
protocols::moves::MoverOP | fresh_instance () const |
Creates a new instance by calling the no-argument constructor. More... | |
![]() | |
Mover () | |
virtual | ~Mover () |
virtual MoverSP | create () |
virtual void | apply (core::io::serialization::PipeMap &pmap) |
virtual void | parse_state (SerializableState const &state) |
virtual void | parse_def (utility::lua::LuaObject const &def, utility::lua::LuaObject const &score_fxns, utility::lua::LuaObject const &tasks, MoverCacheSP cache) |
virtual void | save_state (SerializableState &state) |
Mover (std::string const &type_name) | |
sets the type for a mover; name_ has been removed (2010/05/14) More... | |
Mover (Mover const &other) | |
Mover & | operator= (Mover const &other) |
assignment operator More... | |
virtual core::Real | last_proposal_density_ratio () |
std::string const & | type () const |
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... | |
void | set_current_tag (std::string const &new_tag) |
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 | 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... | |
void | type (const std::string &type_in) |
virtual void | parse_my_tag (TagPtr const tag, DataMap &data, Filters_map const &filters, Movers_map const &movers, Pose const &pose) |
Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing. More... | |
std::string | get_type () const |
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... | |
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 bool | reinitialize_for_each_job () const |
this function informs 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 |
this function informs 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... | |
void | set_current_job (protocols::jobdist::BasicJobCOP job) |
jobdist::BasicJobCOP | get_current_job () const |
Static Public Member Functions | |
static void | register_options () |
Registers applicable options. More... | |
![]() | |
static std::string | name () |
static void | register_options () |
overload this static method if you access options within the mover. these options will end up in -help of your application if users of this mover call register_options. do this recursively! if you use movers within your mover, call their register_options in your register_options() method. More... | |
Private Member Functions | |
void | initialize () |
bool | recover_checkpoint (const std::string tag, core::pose::Pose &pose) |
void | write_checkpoint (const std::string tag, const std::string data) |
void | read_checkpoint_file () |
Private Attributes | |
bool | single_chain_ |
bool | relax_input_ |
bool | relax_input_with_coordinate_constraints_ |
Size | relax_frags_repeats_ |
std::string | checkpointfile_ |
std::map< std::string, std::string > | checkpoints_map_ |
utility::vector1< Size > | frag_sizes_ |
Size | min_seq_sep_ |
core::Real | ca_dist_squared_ |
Size | min_contacts_per_res_ |
core::Real | max_rmsd_after_relax_ |
core::Real | max_ddg_score_ |
bool | output_frags_pdbs_ |
bool | output_idealized_ |
Additional Inherited Members | |
![]() | |
typedef utility::tag::TagPtr | TagPtr |
typedef core::pose::Pose | Pose |
typedef core::pose::PoseCOP | PoseCOP |
typedef protocols::filters::Filters_map | Filters_map |
typedef std::list< std::string > | Strings |
![]() | |
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... | |
protocols::frag_picker::nonlocal::NonlocalFrags::NonlocalFrags | ( | ) |
|
virtual |
Finds interacting non-local fragment pairs.
Implements protocols::moves::Mover.
References core::pose::add_comment(), core::scoring::angle_constraint, protocols::idealize::IdealizeMover::apply(), core::scoring::atom_pair_constraint, ca_dist_squared_, core::scoring::CA_rmsd(), core::conformation::Residue::chain(), protocols::idealize::IdealizeMover::chainbreaks(), core::kinematics::FoldTree::check_fold_tree(), core::scoring::coordinate_constraint, core::pose::create_subpose(), protocols::jd2::current_output_name(), core::scoring::dihedral_constraint, protocols::idealize::IdealizeMover::fast(), frag_sizes_, protocols::relax::generate_relax_from_cmd(), protocols::jd2::get_current_job(), protocols::jd2::JobDistributor::get_instance(), core::scoring::getScoreFunction(), core::conformation::Residue::has(), core::conformation::Residue::is_protein(), max_ddg_score_, max_rmsd_after_relax_, min_contacts_per_res_, min_seq_sep_, core::kinematics::FoldTree::new_jump(), output_frags_pdbs_, output_idealized_, core::pose::Pose::pdb_info(), recover_checkpoint(), relax_frags_repeats_, relax_input_, relax_input_with_coordinate_constraints_, core::pose::Pose::replace_residue(), core::scoring::res_type_constraint, core::pose::Pose::residue(), core::kinematics::FoldTree::set_jump_atoms(), single_chain_, core::pose::Pose::total_residue(), write_checkpoint(), and core::conformation::Residue::xyz().
|
virtual |
Creates a copy of this instance.
Reimplemented from protocols::moves::Mover.
References NonlocalFrags().
|
virtual |
Creates a new instance by calling the no-argument constructor.
Reimplemented from protocols::moves::Mover.
References NonlocalFrags().
|
virtual |
Returns the name of this mover.
Implements protocols::moves::Mover.
|
private |
References ca_dist_squared_, frag_sizes_, max_ddg_score_, max_rmsd_after_relax_, min_contacts_per_res_, min_seq_sep_, output_frags_pdbs_, output_idealized_, read_checkpoint_file(), relax_frags_repeats_, relax_input_, relax_input_with_coordinate_constraints_, and single_chain_.
Referenced by NonlocalFrags().
|
private |
References checkpointfile_, checkpoints_map_, and protocols::swa::rna::file_exists().
Referenced by initialize().
|
private |
References core::pose::add_comment(), checkpoints_map_, and core::io::serialization::size().
Referenced by apply().
|
static |
Registers applicable options.
|
private |
References checkpointfile_, and checkpoints_map_.
Referenced by apply().
|
private |
Referenced by apply(), and initialize().
|
private |
Referenced by read_checkpoint_file(), and write_checkpoint().
|
private |
Referenced by read_checkpoint_file(), recover_checkpoint(), and write_checkpoint().
|
private |
Referenced by apply(), and initialize().
|
private |
Referenced by apply(), and initialize().
|
private |
Referenced by apply(), and initialize().
|
private |
Referenced by apply(), and initialize().
|
private |
Referenced by apply(), and initialize().
|
private |
Referenced by apply(), and initialize().
|
private |
Referenced by apply(), and initialize().
|
private |
Referenced by apply(), and initialize().
|
private |
Referenced by apply(), and initialize().
|
private |
Referenced by apply(), and initialize().
|
private |
Referenced by apply(), and initialize().