CDPL::Biomol::HierarchyView Class Reference

Data structure providing a hierarchical view on biological macromolecules. More...

#include <HierarchyView.hpp>

Public Types
typedef std::shared_ptr< HierarchyView >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated HierarchyView instances. More...
typedef boost::indirect_iterator< ModelList::const_iterator, const HierarchyViewModel >	ConstModelIterator
	A constant iterator over the biological macromolecule models. More...

Public Member Functions
	HierarchyView ()
	Constructs an empty HierarchyView instance. More...
	HierarchyView (const Chem::MolecularGraph &molgraph)
	Constructs a HierarchyView instance for the molecular graph molgraph. More...
const ResidueList &	getResidues () const
	Returns the flat list of all residues across all models of the biological macromolecule. More...
std::size_t	getNumModels () const
	Returns the number of stored models. More...
const HierarchyViewModel &	getModel (std::size_t idx) const
	Returns the model at index idx. More...
bool	hasModelWithNumber (std::size_t num) const
	Tells whether a model with number num exists. More...
const HierarchyViewModel &	getModelByNumber (std::size_t num) const
	Returns the model identified by model number num. More...
ConstModelIterator	getModelsBegin () const
	Returns a constant iterator pointing to the first model. More...
ConstModelIterator	getModelsEnd () const
	Returns a constant iterator pointing one past the last model. More...
ConstModelIterator	begin () const
	Returns a constant iterator pointing to the first model (range-based for support). More...
ConstModelIterator	end () const
	Returns a constant iterator pointing one past the last model (range-based for support). More...
void	build (const Chem::MolecularGraph &molgraph)
	Build the hierarchy view for the biological macromolecule represented by molgraph. More...

Detailed Description

Data structure providing a hierarchical view on biological macromolecules.

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<HierarchyView> CDPL::Biomol::HierarchyView::SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated HierarchyView instances.

ConstModelIterator

typedef boost::indirect_iterator<ModelList::const_iterator, const HierarchyViewModel> CDPL::Biomol::HierarchyView::ConstModelIterator

A constant iterator over the biological macromolecule models.

Constructor & Destructor Documentation

HierarchyView() [1/2]

CDPL::Biomol::HierarchyView::HierarchyView

(

)

Constructs an empty HierarchyView instance.

HierarchyView() [2/2]

CDPL::Biomol::HierarchyView::HierarchyView

(

const Chem::MolecularGraph &

molgraph

)

Constructs a HierarchyView instance for the molecular graph molgraph.

Parameters

molgraph

The molecular graph for which to build the hierarchy view.

Member Function Documentation

getResidues()

const ResidueList& CDPL::Biomol::HierarchyView::getResidues

(

)

const

Returns the flat list of all residues across all models of the biological macromolecule.

Returns

A const reference to the residue list.

getNumModels()

std::size_t CDPL::Biomol::HierarchyView::getNumModels

(

)

const

Returns the number of stored models.

Returns

The number of models.

getModel()

const HierarchyViewModel& CDPL::Biomol::HierarchyView::getModel

(

std::size_t

idx

)

const

Returns the model at index idx.

Parameters

idx	The zero-based model index.

Returns

A const reference to the model.

Exceptions

Base::IndexError

if the number of models is zero or idx is not in the range [0, getNumModels() - 1].

hasModelWithNumber()

bool CDPL::Biomol::HierarchyView::hasModelWithNumber

(

std::size_t

num

)

const

Tells whether a model with number num exists.

Parameters

num	The PDB model number.

Returns

true if such a model exists, and false otherwise.

getModelByNumber()

const HierarchyViewModel& CDPL::Biomol::HierarchyView::getModelByNumber

(

std::size_t

num

)

const

Returns the model identified by model number num.

Parameters

num	The PDB model number.

Returns

A const reference to the model.

Exceptions

Base::ItemNotFound

if no model with the requested number exists.

getModelsBegin()

ConstModelIterator CDPL::Biomol::HierarchyView::getModelsBegin

(

)

const

Returns a constant iterator pointing to the first model.

Returns

A constant iterator pointing to the first model.

getModelsEnd()

ConstModelIterator CDPL::Biomol::HierarchyView::getModelsEnd

(

)

const

Returns a constant iterator pointing one past the last model.

Returns

A constant iterator pointing one past the last model.

begin()

ConstModelIterator CDPL::Biomol::HierarchyView::begin

(

)

const

Returns a constant iterator pointing to the first model (range-based for support).

Returns

A constant iterator pointing to the first model.

end()

ConstModelIterator CDPL::Biomol::HierarchyView::end

(

)

const

Returns a constant iterator pointing one past the last model (range-based for support).

Returns

A constant iterator pointing one past the last model.

build()

void CDPL::Biomol::HierarchyView::build

(

const Chem::MolecularGraph &

molgraph

)

Build the hierarchy view for the biological macromolecule represented by molgraph.

Parameters

molgraph

The molecular graph of the biological macromolecule for which to build the hierarchy view.

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

• HierarchyView.hpp