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Rosetta Protocols
2014.35
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#include <RelaxProtocolBase.hh>
Public Types | |
typedef moves::Mover | parent |
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typedef utility::tag::TagCOP | TagCOP |
typedef core::pose::Pose | Pose |
typedef core::pose::PoseCOP | PoseCOP |
typedef protocols::filters::Filters_map | Filters_map |
typedef std::list< std::string > | Strings |
Public Member Functions | |
RelaxProtocolBase (core::scoring::ScoreFunctionOP) | |
RelaxProtocolBase (std::string const &movername="RelaxProtocol") | |
RelaxProtocolBase (std::string const &movername, core::scoring::ScoreFunctionOP) | |
~RelaxProtocolBase () | |
virtual protocols::moves::MoverOP | fresh_instance () const |
Generates a new Mover object freshly created with the default ctor. More... | |
void | apply_disulfides (core::pose::Pose &pose) |
void | set_defaults () |
void | set_default_minimization_settings () |
void | set_default_coordinate_settings () |
void | set_default_movemap () |
core::kinematics::MoveMapOP | get_movemap () |
const core::scoring::ScoreFunctionCOP | get_scorefxn () const |
core::pack::task::TaskFactoryOP const & | get_task_factory () const |
bool | cartesian () const |
std::string | min_type () const |
Size | max_iter () const |
bool | dry_run () const |
bool | constrain_relax_to_native_coords () const |
bool | constrain_relax_to_start_coords () const |
bool | constrain_coords () const |
bool | explicit_ramp_constraints () const |
bool | ramp_down_constraints () const |
bool | constrain_relax_segments () const |
void | set_movemap (core::kinematics::MoveMapOP movemap) |
void | set_scorefxn (core::scoring::ScoreFunctionOP scorefxn) |
void | set_task_factory (core::pack::task::TaskFactoryOP task_factory) |
void | cartesian (bool newval) |
void | min_type (std::string min_type) |
void | max_iter (Size max_iter) |
void | dry_run (bool setting) |
void | constrain_relax_to_native_coords (bool constrain_relax_to_native_coords) |
void | constrain_relax_to_start_coords (bool constrain_relax_to_start_coords) |
void | constrain_coords (bool constrain_coords) |
void | constrain_relax_segments (bool constrain_relax_segments) |
void | ramp_down_constraints (bool ramp_down_constraints) |
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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 () |
virtual void | apply (Pose &)=0 |
std::string const & | type () const |
void | set_type (std::string const &setting) |
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 MoverOP | clone () const |
Return a clone of the Mover object. More... | |
virtual void | parse_my_tag (TagCOP tag, basic::datacache::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... | |
virtual std::string | get_name () const =0 |
Each derived class must specify its name. The class name. 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 |
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... | |
void | set_current_job (protocols::jobdist::BasicJobCOP job) |
jobdist::BasicJobCOP | get_current_job () const |
virtual void | show (std::ostream &output=std::cout) const |
Outputs details about the Mover, including current settings. More... | |
Static Public Member Functions | |
static void | register_options () |
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static std::string | name () |
static void | register_options () |
Overload this static method if you access options within the mover. More... | |
Protected Member Functions | |
core::scoring::ScoreFunctionOP | get_scorefxn () |
bool | fix_omega () const |
bool | minimize_bond_lengths () const |
bool | minimize_bond_angles () const |
int | minimize_bondlength_subset () const |
int | minimize_bondangle_subset () const |
bool | limit_aroma_chi2 () const |
std::string | cst_files (core::Size const i) const |
void | fix_omega (bool fix_omega) |
void | minimize_bond_lengths (bool minimize_bond_lengths) |
void | minimize_bond_angles (bool minimize_bond_angles) |
void | minimize_bondangle_subset (int minimize_bondangle_subset) |
void | minimize_bondlength_subset (int minimize_bondlength_subset) |
void | initialize_movemap (core::pose::Pose const &pose, core::kinematics::MoveMap &movemap) |
void | set_up_constraints (core::pose::Pose &pose, core::kinematics::MoveMap &local_movemap) |
void | output_debug_structure (core::pose::Pose &pose, std::string prefix) |
void | add_cst_files (std::string const cstfile) |
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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... | |
Private Attributes | |
bool | fix_omega_ |
bool | minimize_bond_lengths_ |
bool | minimize_bond_angles_ |
int | minimize_bondangle_subset_ |
int | minimize_bondlength_subset_ |
bool | constrain_relax_to_native_coords_ |
bool | constrain_relax_to_start_coords_ |
bool | constrain_coords_ |
bool | coord_constrain_sidechains_ |
bool | explicit_ramp_constraints_ |
bool | ramp_down_constraints_ |
bool | constrain_relax_segments_ |
utility::vector1< std::string > | cst_files_ |
std::string | min_type_ |
bool | cartesian_ |
Do cartesian-space minimization? More... | |
core::Size | max_iter_ |
maximum minimizer iterations More... | |
bool | limit_aroma_chi2_ |
core::kinematics::MoveMapOP | movemap_ |
core::scoring::ScoreFunctionOP | scorefxn_ |
core::pack::task::TaskFactoryOP | task_factory_ |
task factory for packer ( used only FastRelax as of 11/05/2010 ) More... | |
bool | dry_run_ |
Is this a dry run (i.e. do no cycles) More... | |
protocols::relax::RelaxProtocolBase::RelaxProtocolBase | ( | core::scoring::ScoreFunctionOP | score_in | ) |
References set_defaults().
protocols::relax::RelaxProtocolBase::RelaxProtocolBase | ( | std::string const & | movername = "RelaxProtocol" | ) |
References set_defaults().
protocols::relax::RelaxProtocolBase::RelaxProtocolBase | ( | std::string const & | movername, |
core::scoring::ScoreFunctionOP | score_in | ||
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References set_defaults().
protocols::relax::RelaxProtocolBase::~RelaxProtocolBase | ( | ) |
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References cst_files_.
Referenced by protocols::relax::FastRelax::parse_my_tag().
void protocols::relax::RelaxProtocolBase::apply_disulfides | ( | core::pose::Pose & | pose | ) |
References protocols::simple_moves::PackRotamersMover::apply(), basic::options::OptionKeys::relax::chi_move, basic::options::OptionKeys::in::detect_disulf, basic::options::OptionKeys::in::fix_disulf, core::kinematics::MoveMap::get_chi(), core::pack::task::PackerTask::initialize_from_command_line(), movemap_, basic::options::option, core::pack::task::PackerTask::or_include_current(), protocols::antibody::design::repack, core::pack::task::PackerTask::restrict_to_repacking(), core::pack::task::PackerTask::restrict_to_residues(), scoring, basic::options::OptionKeys::symmetry::symmetry_definition, core::pose::Pose::total_residue(), and user.
Referenced by protocols::relax::MiniRelax::apply(), protocols::relax::ClassicRelax::apply(), and protocols::relax::FastRelax::apply().
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References cartesian_.
Referenced by protocols::relax::CentroidRelax::apply(), protocols::relax::FastRelax::apply(), protocols::relax::FastRelax::batch_apply(), protocols::relax::FastRelax::do_minimize(), protocols::relax::FastRelax::parse_def(), protocols::relax::FastRelax::parse_my_tag(), and protocols::relax::CentroidRelax::set_cartesian().
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References cartesian_.
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References constrain_coords_.
Referenced by protocols::relax::FastRelax::apply().
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References constrain_coords(), and constrain_coords_.
Referenced by constrain_coords().
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References constrain_relax_segments_.
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References constrain_relax_segments(), and constrain_relax_segments_.
Referenced by constrain_relax_segments().
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References constrain_relax_to_native_coords_.
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References constrain_relax_to_native_coords(), and constrain_relax_to_native_coords_.
Referenced by constrain_relax_to_native_coords().
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References constrain_relax_to_start_coords_.
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References constrain_relax_to_start_coords(), and constrain_relax_to_start_coords_.
Referenced by constrain_relax_to_start_coords().
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References cst_files_.
Referenced by set_up_constraints().
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References dry_run_.
Referenced by protocols::relax::FastRelax::apply(), and protocols::relax::FastRelax::batch_apply().
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References explicit_ramp_constraints_.
Referenced by protocols::relax::FastRelax::FastRelax().
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References fix_omega_.
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References fix_omega(), and fix_omega_.
Referenced by fix_omega().
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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.
References protocols::moves::Mover::clone().
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References movemap_.
Referenced by protocols::relax::ClassicRelax::apply(), protocols::relax::FastRelax::apply(), protocols::relax::FastRelax::batch_apply(), protocols::relax::ClassicRelax::set_default_minimizer(), protocols::relax::ClassicRelax::set_default_moveset_phase1(), protocols::relax::ClassicRelax::set_default_moveset_phase2(), protocols::relax::ClassicRelax::set_default_moveset_phase3(), and protocols::relax::CentroidRelax::setup_class_movemap_and_constraints().
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References scorefxn_.
Referenced by protocols::relax::ClassicRelax::apply(), protocols::relax::FastRelax::apply(), protocols::relax::FastRelax::batch_apply(), protocols::relax::ClassicRelax::check_default_full_repacker(), protocols::relax::ClassicRelax::check_default_mc(), protocols::relax::ClassicRelax::check_default_rottrial(), protocols::relax::ClassicRelax::set_default_minimizer(), protocols::relax::CentroidRelax::set_score_function(), and set_up_constraints().
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References scorefxn_.
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References core::conformation::Residue::atom_index(), core::conformation::Residue::atom_is_backbone(), BB, core::id::D, fix_omega_, core::chemical::ResidueType::has(), core::conformation::Residue::mainchain_atoms(), minimize_bond_angles_, minimize_bond_lengths_, minimize_bondangle_subset_, minimize_bondlength_subset_, core::conformation::Residue::natoms(), core::pose::Pose::residue(), core::kinematics::MoveMap::set(), core::id::THETA, core::pose::Pose::total_residue(), and core::conformation::Residue::type().
Referenced by protocols::relax::ClassicRelax::apply(), protocols::relax::FastRelax::apply(), protocols::relax::FastRelax::batch_apply(), and protocols::relax::CentroidRelax::setup_class_movemap_and_constraints().
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References max_iter_.
Referenced by protocols::relax::FastRelax::apply(), and protocols::relax::FastRelax::do_minimize().
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References max_iter(), and max_iter_.
Referenced by max_iter().
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References min_type_.
Referenced by protocols::hybridization::HybridizeProtocol::apply(), protocols::relax::CentroidRelax::apply(), protocols::relax::FastRelax::do_minimize(), protocols::relax::FastRelax::parse_my_tag(), protocols::relax::ClassicRelax::set_default(), protocols::relax::ClassicRelax::set_default_minimizer(), and protocols::relax::CentroidRelax::set_min_type().
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References min_type(), and min_type_.
Referenced by min_type().
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References minimize_bond_angles_.
Referenced by protocols::relax::FastRelax::parse_my_tag().
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References minimize_bond_angles(), and minimize_bond_angles_.
Referenced by minimize_bond_angles().
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References minimize_bond_lengths_.
Referenced by protocols::relax::FastRelax::parse_my_tag().
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References minimize_bond_lengths(), and minimize_bond_lengths_.
Referenced by minimize_bond_lengths().
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References minimize_bondangle_subset_.
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References minimize_bondangle_subset(), and minimize_bondangle_subset_.
Referenced by minimize_bondangle_subset().
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References minimize_bondlength_subset_.
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References minimize_bondlength_subset(), and minimize_bondlength_subset_.
Referenced by minimize_bondlength_subset().
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References explicit_ramp_constraints_, ramp_down_constraints(), and ramp_down_constraints_.
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References utility::options::OptionCollection::add_relevant(), and option.
Referenced by protocols::relax::ClassicRelax::register_options().
void protocols::relax::RelaxProtocolBase::set_default_coordinate_settings | ( | ) |
void protocols::relax::RelaxProtocolBase::set_default_minimization_settings | ( | ) |
References cartesian_, fix_omega_, max_iter_, min_type_, minimize_bond_angles_, minimize_bond_lengths_, minimize_bondangle_subset_, minimize_bondlength_subset_, option, and user.
Referenced by set_defaults().
void protocols::relax::RelaxProtocolBase::set_default_movemap | ( | ) |
void protocols::relax::RelaxProtocolBase::set_defaults | ( | ) |
References dry_run_, basic::options::option, set_default_coordinate_settings(), set_default_minimization_settings(), and set_default_movemap().
Referenced by RelaxProtocolBase().
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References movemap_.
Referenced by protocols::relax::FastRelax::apply(), protocols::relax::CentroidRelax::CentroidRelax(), protocols::relax::ClassicRelax::ClassicRelax(), protocols::loops::loop_closure::ccd::FASelectSlidingWindowLoopClosure::fascore(), protocols::relax::FastRelax::parse_def(), protocols::relax::FastRelax::parse_my_tag(), and protocols::relax::CentroidRelax::setup_class_movemap_and_constraints().
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References core::chemical::aa_vrt, core::pose::addVirtualResAsRoot(), protocols::relax::AtomCoordinateCstMover::ambiguous_hnq(), protocols::relax::AtomCoordinateCstMover::apply(), atom_pair_constraint, protocols::relax::AtomCoordinateCstMover::bounded(), constrain_coords_, constrain_relax_segments_, constrain_relax_to_native_coords_, core::pose::Pose::constraint_set(), coord_constrain_sidechains_, coordinate_constraint, cst_files(), cst_files_, protocols::relax::AtomCoordinateCstMover::cst_sd(), protocols::relax::AtomCoordinateCstMover::cst_sidechain(), protocols::relax::AtomCoordinateCstMover::cst_width(), protocols::relax::derive_sc_sc_restraints(), filename(), core::pose::Pose::fold_tree(), protocols::moves::Mover::get_native_pose(), get_scorefxn(), core::pose::Pose::num_jump(), option, ramp_down_constraints_, core::pose::Pose::residue(), core::kinematics::FoldTree::root(), core::kinematics::MoveMap::set_jump(), protocols::relax::AtomCoordinateCstMover::set_loop_segments(), protocols::relax::AtomCoordinateCstMover::set_refstruct(), user, and utility_exit_with_message.
Referenced by protocols::relax::ClassicRelax::apply(), protocols::relax::FastRelax::apply(), and protocols::relax::CentroidRelax::setup_class_movemap_and_constraints().
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Do cartesian-space minimization?
Referenced by cartesian(), and set_default_minimization_settings().
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Referenced by constrain_coords(), set_default_coordinate_settings(), and set_up_constraints().
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Referenced by constrain_relax_segments(), set_default_coordinate_settings(), and set_up_constraints().
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Referenced by constrain_relax_to_native_coords(), set_default_coordinate_settings(), and set_up_constraints().
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Referenced by constrain_relax_to_start_coords(), and set_default_coordinate_settings().
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Referenced by set_default_coordinate_settings(), and set_up_constraints().
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Referenced by add_cst_files(), cst_files(), and set_up_constraints().
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Is this a dry run (i.e. do no cycles)
Referenced by dry_run(), and set_defaults().
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Referenced by explicit_ramp_constraints(), ramp_down_constraints(), and set_default_coordinate_settings().
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Referenced by fix_omega(), initialize_movemap(), and set_default_minimization_settings().
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Referenced by limit_aroma_chi2(), and set_default_coordinate_settings().
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maximum minimizer iterations
Referenced by max_iter(), and set_default_minimization_settings().
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Referenced by min_type(), and set_default_minimization_settings().
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Referenced by initialize_movemap(), minimize_bond_angles(), and set_default_minimization_settings().
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Referenced by initialize_movemap(), minimize_bond_lengths(), and set_default_minimization_settings().
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Referenced by initialize_movemap(), minimize_bondangle_subset(), and set_default_minimization_settings().
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Referenced by initialize_movemap(), minimize_bondlength_subset(), and set_default_minimization_settings().
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Referenced by apply_disulfides(), get_movemap(), set_default_movemap(), and set_movemap().
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Referenced by ramp_down_constraints(), set_default_coordinate_settings(), and set_up_constraints().
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Referenced by get_scorefxn(), and set_scorefxn().
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task factory for packer ( used only FastRelax as of 11/05/2010 )
Referenced by get_task_factory(), and set_task_factory().