BundleGridSamplerHelper class, which stores options for the PerturbBundle mover. More...

#include <BundleGridSamplerHelper.hh>

Inheritance diagram for protocols::helical_bundle::BundleGridSamplerHelper:

Public Member Functions
	BundleGridSamplerHelper ()
	constructors More...

virtual BundleGridSamplerHelperOP	clone () const
	Copy this BundleGridSamplerHelper object( allocate actual memory for it ) More...

void	reset ()
	Reset this BundleGridSamplerHelper object. More...

BundleGridSamplerHelperCOP	get_self_ptr () const
	self pointers More...

BundleGridSamplerHelperOP	get_self_ptr ()

BundleGridSamplerHelperCAP	get_self_weak_ptr () const

BundleGridSamplerHelperAP	get_self_weak_ptr ()

void	initialize_samples ()
	Perform the pre-calculation that sets up the lists of parameter values to be sampled. More...

core::Size	nDoFs () const
	Returns the number of different DoFs that the BundleGridSampler will sample over. More...

core::Size	DoF_helix_index (core::Size const &index) const
	Returns the helix index of the specified DoF. More...

BPC_Parameters	DoF_type (core::Size const &index) const
	Returns the DoF type of the specified DoF. More...

core::Real	DoF_sample_value (core::Size const &index) const
	Returns the current sample value for the specified DoF. More...

void	add_DoF (BPC_Parameters const doftype, core::Size const helix_index, core::Size const n_samples, core::Real const &lower_val, core::Real const &upper_val)
	Add an allowed DoF that the BundleGridSampler will sample over. More...

void	increment_cur_indices ()
	RECURSIVE function that increments the current sample index. More...

std::string const &	DoF_name (BPC_Parameters const &type) const
	Return the name of a DoF type given its enum. More...

Private Member Functions
void	increment_cur_indices (core::Size const index_to_increment)
	RECURSIVE function that increments the current sample index. More...

Private Attributes
core::Size	nDoFs_
	Number of DoFs that will be sampled by the BundleGridSampler mover. More...

utility::vector1< BPC_Parameters >	allowed_dof_types_
	Allowed DoF types. More...

utility::vector1< core::Size >	allowed_dof_helix_indices_
	Allowed DoF helix indices. More...

utility::vector1< core::Size >	dof_samples_
	Number of samples for each DoF. More...

utility::vector1< core::Real >	dof_lower_vals_
	Lower bound of the range sampled for each DoF. More...

utility::vector1< core::Real >	dof_upper_vals_
	Upper bound of the range sampled for each DoF. More...

utility::vector1 < utility::vector1< core::Real > >	dof_sample_vals_
	The vector of vectors of sample values for each DoF. More...

utility::vector1< core::Size >	cur_indices_
	The vector indicating the current set of values that we're sampling. More...

Detailed Description

BundleGridSamplerHelper class, which stores options for the PerturbBundle mover.

Constructor & Destructor Documentation

protocols::helical_bundle::BundleGridSamplerHelper::BundleGridSamplerHelper ( )

constructors

Constructor.

Member Function Documentation

void protocols::helical_bundle::BundleGridSamplerHelper::add_DoF	(	BPC_Parameters const	doftype,
		core::Size const	helix_index,
		core::Size const	n_samples,
		core::Real const &	lower_val,
		core::Real const &	upper_val
	)

inline

Add an allowed DoF that the BundleGridSampler will sample over.

Must specify the DoF type, the helix index, the number of samples, and the lower and upper bounds of the range to be sampled.

References allowed_dof_helix_indices_, allowed_dof_types_, dof_lower_vals_, dof_samples_, dof_upper_vals_, and nDoFs_.

BundleGridSamplerHelperOP protocols::helical_bundle::BundleGridSamplerHelper::clone ( ) const

virtual

Copy this BundleGridSamplerHelper object( allocate actual memory for it )

make a copy of this BundleGridSamplerHelper object (allocate actual memory for it)

core::Size protocols::helical_bundle::BundleGridSamplerHelper::DoF_helix_index ( core::Size const & index ) const

inline

Returns the helix index of the specified DoF.

References allowed_dof_helix_indices_.

std::string const& protocols::helical_bundle::BundleGridSamplerHelper::DoF_name ( BPC_Parameters const & type ) const

inline

Return the name of a DoF type given its enum.

References protocols::helical_bundle::BundleParametrizationCalculator::parameter_name_from_enum().

Referenced by initialize_samples().

core::Real protocols::helical_bundle::BundleGridSamplerHelper::DoF_sample_value ( core::Size const & index ) const

inline

Returns the current sample value for the specified DoF.

References cur_indices_, and dof_sample_vals_.

BPC_Parameters protocols::helical_bundle::BundleGridSamplerHelper::DoF_type ( core::Size const & index ) const

inline

Returns the DoF type of the specified DoF.

References allowed_dof_types_.

BundleGridSamplerHelperCOP protocols::helical_bundle::BundleGridSamplerHelper::get_self_ptr ( ) const

inline

self pointers

BundleGridSamplerHelperOP protocols::helical_bundle::BundleGridSamplerHelper::get_self_ptr ( )

inline

BundleGridSamplerHelperCAP protocols::helical_bundle::BundleGridSamplerHelper::get_self_weak_ptr ( ) const

inline

BundleGridSamplerHelperAP protocols::helical_bundle::BundleGridSamplerHelper::get_self_weak_ptr ( )

inline

void protocols::helical_bundle::BundleGridSamplerHelper::increment_cur_indices ( )

RECURSIVE function that increments the current sample index.

This function adds 1 to the last DoF index. If the last DoF index value exceeds the number of samples for that DoF, it resets that DoF index and increments the second-last DoF index by 1 by recursively calling itself. This function is overloaded; the public version by default tries to increment the last index, while the private version can be called recursively.

References nDoFs().

Referenced by increment_cur_indices().

void protocols::helical_bundle::BundleGridSamplerHelper::increment_cur_indices ( core::Size const index_to_increment )

private

RECURSIVE function that increments the current sample index.

This function adds 1 to the last DoF index. If the last DoF index value exceeds the number of samples for that DoF, it resets that DoF index and increments the second-last DoF index by 1 by recursively calling itself.

References cur_indices_, dof_sample_vals_, and increment_cur_indices().

void protocols::helical_bundle::BundleGridSamplerHelper::initialize_samples ( )

Perform the pre-calculation that sets up the lists of parameter values to be sampled.

References allowed_dof_helix_indices_, allowed_dof_types_, cur_indices_, dof_lower_vals_, DoF_name(), dof_sample_vals_, dof_samples_, dof_upper_vals_, nDoFs(), and protocols::helical_bundle::TR().

core::Size protocols::helical_bundle::BundleGridSamplerHelper::nDoFs ( ) const

inline

Returns the number of different DoFs that the BundleGridSampler will sample over.

References nDoFs_.

Referenced by increment_cur_indices(), and initialize_samples().

void protocols::helical_bundle::BundleGridSamplerHelper::reset ( void )

Reset this BundleGridSamplerHelper object.

Clears all internal data.

References allowed_dof_helix_indices_, allowed_dof_types_, cur_indices_, dof_lower_vals_, dof_sample_vals_, dof_samples_, dof_upper_vals_, and nDoFs_.

Member Data Documentation

utility::vector1< core::Size > protocols::helical_bundle::BundleGridSamplerHelper::allowed_dof_helix_indices_

private

Allowed DoF helix indices.

This class stores a list of allowed DoFs that will be sampled by the BundleGridSampler mover. It does this in several vectors. This one lists the relevant helix index.

Referenced by add_DoF(), DoF_helix_index(), initialize_samples(), and reset().

utility::vector1< BPC_Parameters > protocols::helical_bundle::BundleGridSamplerHelper::allowed_dof_types_

private

Allowed DoF types.

This class stores a list of allowed DoFs that will be sampled by the BundleGridSampler mover. It does this in several vectors. This one lists the DoF type (r0, omega0, etc.).

Referenced by add_DoF(), DoF_type(), initialize_samples(), and reset().

utility::vector1< core::Size > protocols::helical_bundle::BundleGridSamplerHelper::cur_indices_

private

The vector indicating the current set of values that we're sampling.

Entries in this vector represent indices in the dof_sample_vals_ vector.

Referenced by DoF_sample_value(), increment_cur_indices(), initialize_samples(), and reset().

utility::vector1< core::Real > protocols::helical_bundle::BundleGridSamplerHelper::dof_lower_vals_

private

Lower bound of the range sampled for each DoF.

This class stores a list of allowed DoFs that will be sampled by the BundleGridSampler mover. It does this in several vectors. This one lists the lower bound of the range sampled for each DoF.

Referenced by add_DoF(), initialize_samples(), and reset().

utility::vector1< utility::vector1 < core::Real > > protocols::helical_bundle::BundleGridSamplerHelper::dof_sample_vals_

private

The vector of vectors of sample values for each DoF.

This is pre-computed by the initialize_samples() function.

Referenced by DoF_sample_value(), increment_cur_indices(), initialize_samples(), and reset().

utility::vector1< core::Size > protocols::helical_bundle::BundleGridSamplerHelper::dof_samples_

private

Number of samples for each DoF.

This class stores a list of allowed DoFs that will be sampled by the BundleGridSampler mover. It does this in several vectors. This one lists the number of samples for each DoF.

Referenced by add_DoF(), initialize_samples(), and reset().

utility::vector1< core::Real > protocols::helical_bundle::BundleGridSamplerHelper::dof_upper_vals_

private

Upper bound of the range sampled for each DoF.

This class stores a list of allowed DoFs that will be sampled by the BundleGridSampler mover. It does this in several vectors. This one lists the upper bound of the range sampled for each DoF.

Referenced by add_DoF(), initialize_samples(), and reset().

core::Size protocols::helical_bundle::BundleGridSamplerHelper::nDoFs_

private

Number of DoFs that will be sampled by the BundleGridSampler mover.

Referenced by add_DoF(), nDoFs(), and reset().

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

src/protocols/helical_bundle/BundleGridSamplerHelper.hh
src/protocols/helical_bundle/BundleGridSamplerHelper.cc

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation