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protocols::helical_bundle::BundleGridSampler Class Reference

#include <BundleGridSampler.hh>

Inheritance diagram for protocols::helical_bundle::BundleGridSampler:
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Public Types

typedef
core::conformation::parametric::Parameters 
Parameters
 
typedef
core::conformation::parametric::ParametersOP 
ParametersOP
 
typedef
core::conformation::parametric::ParametersSet 
ParametersSet
 
typedef
core::conformation::parametric::ParametersSetOP 
ParametersSetOP
 
typedef
protocols::helical_bundle::parameters::BundleParameters 
BundleParameters
 
typedef
protocols::helical_bundle::parameters::BundleParametersOP 
BundleParametersOP
 
typedef
protocols::helical_bundle::parameters::BundleParametersCOP 
BundleParametersCOP
 
typedef
protocols::helical_bundle::parameters::BundleParametersSet 
BundleParametersSet
 
typedef
protocols::helical_bundle::parameters::BundleParametersSetOP 
BundleParametersSetOP
 
typedef
protocols::helical_bundle::parameters::BundleParametersSetCOP 
BundleParametersSetCOP
 
- 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
 

Public Member Functions

 BundleGridSampler ()
 Creator for BundleGridSampler mover. More...
 
 BundleGridSampler (BundleGridSampler const &src)
 Copy constructor for BundleGridSampler mover. More...
 
 ~BundleGridSampler () override
 Destructor for BundleGridSampler mover. More...
 
protocols::moves::MoverOP clone () const override
 Clone operator to create a pointer to a fresh BundleGridSampler object that copies this one. More...
 
protocols::moves::MoverOP fresh_instance () const override
 Fresh_instance operator to create a pointer to a fresh BundleGridSampler object that does NOT copy this one. More...
 
void apply (core::pose::Pose &pose) override
 Actually apply the mover to the pose. More...
 
void parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data) override
 parse XML (specifically in the context of the parser/Rosetta_scripting scheme) More...
 
void set_reset_mode (bool const val)
 Set the reset mode. More...
 
bool reset_mode () const
 Get the reset mode. More...
 
void set_use_degrees (bool const use_degrees)
 Set whether we're using degrees (true) or radians (false) More...
 
bool use_degrees () const
 Get whether we're using degrees (true) or radians (false) More...
 
MakeBundleHelixOP helix (core::Size const helix_index)
 Access the mover that makes one of the helices (non-const): More...
 
MakeBundleHelixCOP helix_cop (core::Size const helix_index) const
 Access the mover that makes one of the helices (const): More...
 
core::Size add_helix ()
 Add options for a new helix. More...
 
void set_max_samples (core::Size const val)
 Set the maximum number of samples for the mover. More...
 
core::Size max_samples () const
 Get the maximum number of samples for the mover. More...
 
void increment_helix_count ()
 Increments the number of helices that have been defined. More...
 
core::Size n_helices () const
 Returns the number of helices that have been defined. More...
 
void set_selection_low (bool const val)
 Sets whether the selection should be for the lowest score value (true) or highest (false). More...
 
bool selection_low ()
 Returns whether the selection should be for the lowest score value (true) or highest (false). More...
 
void set_preselection_mover (protocols::moves::MoverOP mover)
 Sets the mover that will be applied to all helical bundles generated prior to energy evaluation. More...
 
void set_preselection_filter (protocols::filters::FilterOP filter)
 Sets the filter that will be applied to all helical bundles generated prior to energy evaluation. More...
 
bool preselection_mover_exists () const
 Returns "true" if and only if a preselection mover has been assigned. More...
 
bool preselection_filter_exists () const
 Returns "true" if and only if a preselection filter has been assigned. More...
 
void set_pdb_output (bool const val)
 Set whether the mover dumps pdbs or not. More...
 
bool pdb_output () const
 Returns whether the mover dumps pdbs or not. More...
 
void set_pdb_prefix (std::string const &prefix)
 Sets the filename prefix for PDB output. More...
 
std::string pdb_prefix ()
 Access the filename prefix for PDB output. More...
 
void set_default_crick_params_file (std::string const &default_crick_file)
 Set the default Crick params file. More...
 
void set_sfxn (core::scoring::ScoreFunctionOP sfxn_in)
 Sets the scorefunction for this mover. More...
 
bool sfxn_set () const
 Returns whether the scorefunction has been set. More...
 
void set_nstruct_mode (bool const &val)
 Set the nstruct mode. More...
 
bool nstruct_mode () const
 Get the nstruct mode. More...
 
void set_nstruct_repeats (core::Size const val)
 Set the nstruct repeats. More...
 
core::Size nstruct_repeats () const
 Get the nstruct repeats. More...
 
std::string get_name () const override
 Each derived class must specify its name. The class name. More...
 
bool mover_provides_citation_info () const override
 Does this mover provide information about how to cite it? More...
 
utility::vector1
< basic::citation_manager::CitationCollectionCOP > 
provide_citation_info () const override
 Provide the citation. More...
 
utility::vector1
< basic::citation_manager::UnpublishedModuleInfoCOP > 
provide_authorship_info_for_unpublished () const override
 Provide a list of authors and their e-mail addresses, as strings. 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_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...
 

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 Member Functions

bool is_in_list (core::Size const val, utility::vector1< core::Size > const &list) const
 Is a value in a list? More...
 
core::Size calculate_total_samples () const
 Calculate the number of grid points that will be sampled, based on the options set by the user. More...
 

Private Attributes

bool reset_mode_
 Should the pose be reset before applying the GridSampler? Default true. More...
 
bool nstruct_mode_
 Should the parallel sampling be done based on the job (nstruct number)? More...
 
core::Size nstruct_mode_repeats_
 If nstruct_mode_ is true, how many times should each set of Crick parameters be repeated? More...
 
bool select_low_
 The selection type. If false, the pose with the highest score value is selected. If true, the pose with the lowest score value is selected. True by default. More...
 
core::Size n_helices_
 The number of helices that have been defined. More...
 
core::Size max_samples_
 The maximum number of gridpoints allowed. More...
 
MakeBundleOP make_bundle_
 A MakeBundle mover that this mover will call. More...
 
protocols::moves::MoverOP pre_selection_mover_
 Owning pointer for an (optional) pre-selection mover applied to all helical bundles before energy evaluation. More...
 
bool pre_selection_mover_exists_
 Bool determining whether there exists a pre-selection mover that wlil be applied. More...
 
protocols::filters::FilterOP pre_selection_filter_
 Owning pointer for an (optional) pre-selection filter applied to all helical bundles after the pre-selection mover but before picking the lowest-energy solution. If PDBs are dumped, only those passing filters are dumped. More...
 
bool pre_selection_filter_exists_
 Bool determining whether a pre-selection filter has been set. More...
 
bool dump_pdbs_
 Dump a PDB file for each bundle generated? False by default. More...
 
std::string pdb_prefix_
 PDB filename prefix. Filename will be of the form <prefix>_#####.pdb. More...
 
bool sfxn_set_
 Has the scorefunction been set? More...
 
core::scoring::ScoreFunctionOP sfxn_
 The scorefunction that this mover will use to pick the lowest-energy bundle. More...
 
BundleParametrizationCalculatorOP default_calculator_
 A calculator object for the Crick parameterization. More...
 

Additional Inherited Members

- 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...
 

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::helical_bundle::BundleGridSampler::BundleGridSampler ( )

Creator for BundleGridSampler mover.

References default_calculator_, and make_bundle_.

protocols::helical_bundle::BundleGridSampler::BundleGridSampler ( BundleGridSampler const &  src)

Copy constructor for BundleGridSampler mover.

References default_calculator_, and make_bundle_.

protocols::helical_bundle::BundleGridSampler::~BundleGridSampler ( )
overridedefault

Destructor for BundleGridSampler mover.

Member Function Documentation

core::Size protocols::helical_bundle::BundleGridSampler::add_helix ( )

Add options for a new helix.

Return value is the current total number of helices after the addition.

References increment_helix_count(), make_bundle_, and n_helices().

Referenced by parse_my_tag().

void protocols::helical_bundle::BundleGridSampler::apply ( core::pose::Pose pose)
overridevirtual
core::Size protocols::helical_bundle::BundleGridSampler::calculate_total_samples ( ) const
private

Calculate the number of grid points that will be sampled, based on the options set by the user.

References protocols::helical_bundle::BPC_last_parameter_to_be_sampled, make_bundle_, and n_helices().

Referenced by apply().

protocols::moves::MoverOP protocols::helical_bundle::BundleGridSampler::clone ( ) const
overridevirtual

Clone operator to create a pointer to a fresh BundleGridSampler object that copies this one.

Reimplemented from protocols::moves::Mover.

Referenced by parse_my_tag().

protocols::moves::MoverOP protocols::helical_bundle::BundleGridSampler::fresh_instance ( ) const
overridevirtual

Fresh_instance operator to create a pointer to a fresh BundleGridSampler object that does NOT copy this one.

Reimplemented from protocols::moves::Mover.

std::string protocols::helical_bundle::BundleGridSampler::get_name ( ) const
overridevirtual

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

Implements protocols::moves::Mover.

References mover_name().

MakeBundleHelixOP protocols::helical_bundle::BundleGridSampler::helix ( core::Size const  helix_index)
inline

Access the mover that makes one of the helices (non-const):

References make_bundle_.

MakeBundleHelixCOP protocols::helical_bundle::BundleGridSampler::helix_cop ( core::Size const  helix_index) const
inline

Access the mover that makes one of the helices (const):

References make_bundle_.

void protocols::helical_bundle::BundleGridSampler::increment_helix_count ( )
inline

Increments the number of helices that have been defined.

References n_helices_.

Referenced by add_helix().

bool protocols::helical_bundle::BundleGridSampler::is_in_list ( core::Size const  val,
utility::vector1< core::Size > const &  list 
) const
private

Is a value in a list?

core::Size protocols::helical_bundle::BundleGridSampler::max_samples ( ) const
inline

Get the maximum number of samples for the mover.

If the number of gridpoints based on user options exceeds this number, an error is thrown and the mover aborts. This is to prevent unreasonably large calculations from being attempted.

References max_samples_.

Referenced by apply().

std::string protocols::helical_bundle::BundleGridSampler::mover_name ( )
static
bool protocols::helical_bundle::BundleGridSampler::mover_provides_citation_info ( ) const
overridevirtual

Does this mover provide information about how to cite it?

Returns true.

Author
Vikram K. Mulligan (vmull.nosp@m.igan.nosp@m.@flat.nosp@m.iron.nosp@m.insti.nosp@m.tute.nosp@m..org)

Reimplemented from protocols::moves::Mover.

core::Size protocols::helical_bundle::BundleGridSampler::n_helices ( ) const
inline

Returns the number of helices that have been defined.

References n_helices_.

Referenced by add_helix(), apply(), calculate_total_samples(), and parse_my_tag().

bool protocols::helical_bundle::BundleGridSampler::nstruct_mode ( ) const
inline

Get the nstruct mode.

If true, each job samples one set of Crick parameters. If false, every job samples every set of Crick parameters. False by default.

References nstruct_mode_.

Referenced by apply().

core::Size protocols::helical_bundle::BundleGridSampler::nstruct_repeats ( ) const
inline

Get the nstruct repeats.

This is set to 1 by default, which means that each nstruct number correspnds to a different set of Crick parameters. If set greater than 1, then multiple consecutive nstruct numbers will correspond to the same Crick parameters. This allows combinatorially combining this mover's sampling with another, similar mover's sampling.

References nstruct_mode_repeats_.

Referenced by apply().

void protocols::helical_bundle::BundleGridSampler::parse_my_tag ( utility::tag::TagCOP  tag,
basic::datacache::DataMap &  data 
)
overridevirtual
bool protocols::helical_bundle::BundleGridSampler::pdb_output ( ) const
inline

Returns whether the mover dumps pdbs or not.

References dump_pdbs_.

Referenced by apply().

std::string protocols::helical_bundle::BundleGridSampler::pdb_prefix ( )
inline

Access the filename prefix for PDB output.

PDB files are of the form <prefix>_#####.pdb.

References pdb_prefix_.

Referenced by apply().

bool protocols::helical_bundle::BundleGridSampler::preselection_filter_exists ( ) const
inline

Returns "true" if and only if a preselection filter has been assigned.

References pre_selection_filter_exists_.

Referenced by apply().

bool protocols::helical_bundle::BundleGridSampler::preselection_mover_exists ( ) const
inline

Returns "true" if and only if a preselection mover has been assigned.

References pre_selection_mover_exists_.

Referenced by apply().

utility::vector1< basic::citation_manager::UnpublishedModuleInfoCOP > protocols::helical_bundle::BundleGridSampler::provide_authorship_info_for_unpublished ( ) const
overridevirtual

Provide a list of authors and their e-mail addresses, as strings.

Returns
A list of pairs of (author, e-mail address). This mover IS published, so it returns nothing for itself, but can return information for preselection filters and movers.
Author
Vikram K. Mulligan (vmull.nosp@m.igan.nosp@m.@flat.nosp@m.iron.nosp@m.insti.nosp@m.tute.nosp@m..org)

Reimplemented from protocols::moves::Mover.

References pre_selection_filter_, and pre_selection_mover_.

utility::vector1< basic::citation_manager::CitationCollectionCOP > protocols::helical_bundle::BundleGridSampler::provide_citation_info ( ) const
overridevirtual

Provide the citation.

Returns
A vector of citation collections. This allows the mover to provide citations for itself and for any modules that it invokes.

Also provides citations for movers called by the BundleGridSampler.

Author
Vikram K. Mulligan (vmull.nosp@m.igan.nosp@m.@flat.nosp@m.iron.nosp@m.insti.nosp@m.tute.nosp@m..org)

Reimplemented from protocols::moves::Mover.

References pre_selection_filter_, and pre_selection_mover_.

void protocols::helical_bundle::BundleGridSampler::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)
static
bool protocols::helical_bundle::BundleGridSampler::reset_mode ( ) const
inline

Get the reset mode.

If true (default), the pose is reset before generating bundles. If false, it is not.

References reset_mode_.

Referenced by apply(), and parse_my_tag().

bool protocols::helical_bundle::BundleGridSampler::selection_low ( )
inline

Returns whether the selection should be for the lowest score value (true) or highest (false).

References select_low_.

Referenced by apply().

void protocols::helical_bundle::BundleGridSampler::set_default_crick_params_file ( std::string const &  default_crick_file)

Set the default Crick params file.

This is used unless overridden on a helix-by-helix basis.

Note
Triggers a read from disk!

References default_calculator_, and make_bundle_.

Referenced by parse_my_tag().

void protocols::helical_bundle::BundleGridSampler::set_max_samples ( core::Size const  val)
inline

Set the maximum number of samples for the mover.

If the number of gridpoints based on user options exceeds this number, an error is thrown and the mover aborts. This is to prevent unreasonably large calculations from being attempted.

References max_samples_, and protocols::hybridization::val.

Referenced by parse_my_tag().

void protocols::helical_bundle::BundleGridSampler::set_nstruct_mode ( bool const &  val)
inline

Set the nstruct mode.

If true, each job samples one set of Crick parameters. If false, every job samples every set of Crick parameters. False by default.

References nstruct_mode_, and protocols::hybridization::val.

Referenced by parse_my_tag().

void protocols::helical_bundle::BundleGridSampler::set_nstruct_repeats ( core::Size const  val)
inline

Set the nstruct repeats.

This is set to 1 by default, which means that each nstruct number correspnds to a different set of Crick parameters. If set greater than 1, then multiple consecutive nstruct numbers will correspond to the same Crick parameters. This allows combinatorially combining this mover's sampling with another, similar mover's sampling.

References nstruct_mode_repeats_, and protocols::hybridization::val.

Referenced by parse_my_tag().

void protocols::helical_bundle::BundleGridSampler::set_pdb_output ( bool const  val)
inline

Set whether the mover dumps pdbs or not.

References dump_pdbs_, and protocols::hybridization::val.

Referenced by parse_my_tag().

void protocols::helical_bundle::BundleGridSampler::set_pdb_prefix ( std::string const &  prefix)
inline

Sets the filename prefix for PDB output.

PDB files are of the form <prefix>_#####.pdb.

References pdb_prefix_.

Referenced by parse_my_tag().

void protocols::helical_bundle::BundleGridSampler::set_preselection_filter ( protocols::filters::FilterOP  filter)

Sets the filter that will be applied to all helical bundles generated prior to energy evaluation.

See the pre_selection_filter_ private member variable for details.

References pre_selection_filter_, and pre_selection_filter_exists_.

Referenced by parse_my_tag().

void protocols::helical_bundle::BundleGridSampler::set_preselection_mover ( protocols::moves::MoverOP  mover)

Sets the mover that will be applied to all helical bundles generated prior to energy evaluation.

Note: if this is used, there is no guarantee that the resulting geometry will still lie within the parameter space. (That is, this mover could move the backbone.)

References pre_selection_mover_, and pre_selection_mover_exists_.

Referenced by parse_my_tag().

void protocols::helical_bundle::BundleGridSampler::set_reset_mode ( bool const  val)
inline

Set the reset mode.

If true (default), the pose is reset before generating bundles. If false, it is not.

References reset_mode_, and protocols::hybridization::val.

Referenced by parse_my_tag().

void protocols::helical_bundle::BundleGridSampler::set_selection_low ( bool const  val)
inline

Sets whether the selection should be for the lowest score value (true) or highest (false).

References select_low_, and protocols::hybridization::val.

Referenced by parse_my_tag().

void protocols::helical_bundle::BundleGridSampler::set_sfxn ( core::scoring::ScoreFunctionOP  sfxn_in)
inline

Sets the scorefunction for this mover.

This must be done before calling the apply() function.

References sfxn_, and sfxn_set_.

Referenced by parse_my_tag().

void protocols::helical_bundle::BundleGridSampler::set_use_degrees ( bool const  use_degrees)

Set whether we're using degrees (true) or radians (false)

References make_bundle_.

bool protocols::helical_bundle::BundleGridSampler::sfxn_set ( ) const
inline

Returns whether the scorefunction has been set.

References sfxn_set_.

Referenced by apply().

bool protocols::helical_bundle::BundleGridSampler::use_degrees ( ) const

Get whether we're using degrees (true) or radians (false)

References make_bundle_.

Referenced by parse_my_tag().

Member Data Documentation

BundleParametrizationCalculatorOP protocols::helical_bundle::BundleGridSampler::default_calculator_
private

A calculator object for the Crick parameterization.

This one will be used for default properties. Individual calculators for individual helices will be cloned from this one before being independently configured.

Referenced by BundleGridSampler(), parse_my_tag(), and set_default_crick_params_file().

bool protocols::helical_bundle::BundleGridSampler::dump_pdbs_
private

Dump a PDB file for each bundle generated? False by default.

Referenced by pdb_output(), and set_pdb_output().

MakeBundleOP protocols::helical_bundle::BundleGridSampler::make_bundle_
private
core::Size protocols::helical_bundle::BundleGridSampler::max_samples_
private

The maximum number of gridpoints allowed.

If the number of gridpoints based on user options exceeds this number, an error is thrown and the mover aborts. This is to prevent unreasonably large calculations from being attempted. Default value is ten thousand (10,000).

Referenced by max_samples(), and set_max_samples().

core::Size protocols::helical_bundle::BundleGridSampler::n_helices_
private

The number of helices that have been defined.

Referenced by increment_helix_count(), and n_helices().

bool protocols::helical_bundle::BundleGridSampler::nstruct_mode_
private

Should the parallel sampling be done based on the job (nstruct number)?

If true, each job samples one set of Crick parameters. If false, every job samples every set of Crick parameters. False by default.

Referenced by nstruct_mode(), and set_nstruct_mode().

core::Size protocols::helical_bundle::BundleGridSampler::nstruct_mode_repeats_
private

If nstruct_mode_ is true, how many times should each set of Crick parameters be repeated?

This is set to 1 by default, which means that each nstruct number correspnds to a different set of Crick parameters. If set greater than 1, then multiple consecutive nstruct numbers will correspond to the same Crick parameters. This allows combinatorially combining this mover's sampling with another, similar mover's sampling.

Referenced by nstruct_repeats(), and set_nstruct_repeats().

std::string protocols::helical_bundle::BundleGridSampler::pdb_prefix_
private

PDB filename prefix. Filename will be of the form <prefix>_#####.pdb.

Defaults to "bgs_out".

Referenced by pdb_prefix(), and set_pdb_prefix().

protocols::filters::FilterOP protocols::helical_bundle::BundleGridSampler::pre_selection_filter_
private

Owning pointer for an (optional) pre-selection filter applied to all helical bundles after the pre-selection mover but before picking the lowest-energy solution. If PDBs are dumped, only those passing filters are dumped.

Referenced by apply(), provide_authorship_info_for_unpublished(), provide_citation_info(), and set_preselection_filter().

bool protocols::helical_bundle::BundleGridSampler::pre_selection_filter_exists_
private

Bool determining whether a pre-selection filter has been set.

Referenced by preselection_filter_exists(), and set_preselection_filter().

protocols::moves::MoverOP protocols::helical_bundle::BundleGridSampler::pre_selection_mover_
private

Owning pointer for an (optional) pre-selection mover applied to all helical bundles before energy evaluation.

Referenced by apply(), provide_authorship_info_for_unpublished(), provide_citation_info(), and set_preselection_mover().

bool protocols::helical_bundle::BundleGridSampler::pre_selection_mover_exists_
private

Bool determining whether there exists a pre-selection mover that wlil be applied.

Referenced by preselection_mover_exists(), and set_preselection_mover().

bool protocols::helical_bundle::BundleGridSampler::reset_mode_
private

Should the pose be reset before applying the GridSampler? Default true.

Referenced by reset_mode(), and set_reset_mode().

bool protocols::helical_bundle::BundleGridSampler::select_low_
private

The selection type. If false, the pose with the highest score value is selected. If true, the pose with the lowest score value is selected. True by default.

Referenced by selection_low(), and set_selection_low().

core::scoring::ScoreFunctionOP protocols::helical_bundle::BundleGridSampler::sfxn_
private

The scorefunction that this mover will use to pick the lowest-energy bundle.

Must be set prior to calling apply() function.

Referenced by apply(), and set_sfxn().

bool protocols::helical_bundle::BundleGridSampler::sfxn_set_
private

Has the scorefunction been set?

False by default.

Referenced by set_sfxn(), and sfxn_set().


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