CDPL::Biomol::MMCIFData Class Reference

Data structure for the storage of imported MMCIF data (see [MMCIF]). More...

#include <MMCIFData.hpp>

Classes
class	Category
	A single mmCIF data category, holding an ordered list of data items (columns). More...
class	Item
	A single data item (column) of an mmCIF category, holding an ordered list of string values. More...

Public Types
typedef std::shared_ptr< MMCIFData >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated MMCIFData instances. More...
typedef CategoryList::const_iterator	ConstCategoryIterator
	A constant iterator over the categories of the data record. More...
typedef CategoryList::iterator	CategoryIterator
	A mutable iterator over the categories of the data record. More...

Public Member Functions
	MMCIFData ()=default
	Constructs an empty MMCIFData instance with an empty data-block ID. More...
	MMCIFData (const std::string &id)
	Constructs an empty MMCIFData instance with the data-block ID id. More...
void	setID (const std::string &id)
	Sets the mmCIF data-block ID to id. More...
const std::string &	getID () const
	Returns the mmCIF data-block ID. More...
void	clear ()
	Removes all categories from the data record (without changing the data-block ID). More...
std::size_t	getNumCategories () const
	Returns the number of categories in the data record. More...
Category &	getCategory (std::size_t index)
	Returns a mutable reference to the category at the zero-based index index. More...
const Category &	getCategory (std::size_t index) const
	Returns a const reference to the category at the zero-based index index. More...
Category &	getCategory (const std::string &name)
	Returns a mutable reference to the category with name name. More...
const Category &	getCategory (const std::string &name) const
	Returns a const reference to the category with name name. More...
const Category *	findCategory (const std::string &name) const
	Returns a pointer to the category with name name, or nullptr if no matching category exists. More...
Category *	findCategory (const std::string &name)
	Returns a mutable pointer to the category with name name, or nullptr if no matching category exists. More...
const Category &	lastCategory () const
	Returns a const reference to the last category of the data record. More...
Category &	lastCategory ()
	Returns a mutable reference to the last category of the data record. More...
Category &	addCategory (const std::string &name, bool front=false)
	Adds a new (empty) category with name name to the data record. More...
CategoryIterator	removeCategory (const CategoryIterator &it)
	Removes the category pointed to by the iterator it. More...
bool	removeCategory (const std::string &name)
	Removes the category with name name. More...
void	removeCategory (std::size_t index)
	Removes the category at the zero-based index index. More...
void	swap (MMCIFData &data)
	Swaps the contents of this data record with those of data. More...
ConstCategoryIterator	getCategoriesBegin () const
	Returns a constant iterator pointing to the beginning of the category list. More...
CategoryIterator	getCategoriesBegin ()
	Returns a mutable iterator pointing to the beginning of the category list. More...
ConstCategoryIterator	getCategoriesEnd () const
	Returns a constant iterator pointing one past the last category. More...
CategoryIterator	getCategoriesEnd ()
	Returns a mutable iterator pointing one past the last category. More...
ConstCategoryIterator	begin () const
	Returns a constant iterator pointing to the beginning of the category list (alias of getCategoriesBegin()). More...
CategoryIterator	begin ()
	Returns a mutable iterator pointing to the beginning of the category list (alias of getCategoriesBegin()). More...
ConstCategoryIterator	end () const
	Returns a constant iterator pointing one past the last category (alias of getCategoriesEnd()). More...
CategoryIterator	end ()
	Returns a mutable iterator pointing one past the last category (alias of getCategoriesEnd()). More...

Detailed Description

Data structure for the storage of imported MMCIF data (see [MMCIF]).

Since

1.2

Member Typedef Documentation

SharedPointer

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

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

ConstCategoryIterator

typedef CategoryList::const_iterator CDPL::Biomol::MMCIFData::ConstCategoryIterator

A constant iterator over the categories of the data record.

CategoryIterator

typedef CategoryList::iterator CDPL::Biomol::MMCIFData::CategoryIterator

A mutable iterator over the categories of the data record.

Constructor & Destructor Documentation

MMCIFData() [1/2]

CDPL::Biomol::MMCIFData::MMCIFData ( )

default

Constructs an empty MMCIFData instance with an empty data-block ID.

MMCIFData() [2/2]

CDPL::Biomol::MMCIFData::MMCIFData

(

const std::string &

id

)

Constructs an empty MMCIFData instance with the data-block ID id.

Parameters

id	The mmCIF data-block ID.

Member Function Documentation

setID()

void CDPL::Biomol::MMCIFData::setID

(

const std::string &

id

)

Sets the mmCIF data-block ID to id.

Parameters

id	The new data-block ID.

getID()

const std::string& CDPL::Biomol::MMCIFData::getID

(

)

const

Returns the mmCIF data-block ID.

Returns

A const reference to the data-block ID.

clear()

void CDPL::Biomol::MMCIFData::clear

(

)

Removes all categories from the data record (without changing the data-block ID).

getNumCategories()

std::size_t CDPL::Biomol::MMCIFData::getNumCategories

(

)

const

Returns the number of categories in the data record.

Returns

The category count.

getCategory() [1/4]

Category& CDPL::Biomol::MMCIFData::getCategory

(

std::size_t

index

)

Returns a mutable reference to the category at the zero-based index index.

Parameters

index

The zero-based category index.

Returns

A mutable reference to the category.

Exceptions

Base::IndexError

if the number of categories is zero or index is not in the range [0, getNumCategories() - 1].

getCategory() [2/4]

const Category& CDPL::Biomol::MMCIFData::getCategory

(

std::size_t

index

)

const

Returns a const reference to the category at the zero-based index index.

Parameters

index

The zero-based category index.

Returns

A const reference to the category.

Exceptions

Base::IndexError

if the number of categories is zero or index is not in the range [0, getNumCategories() - 1].

getCategory() [3/4]

Category& CDPL::Biomol::MMCIFData::getCategory

(

const std::string &

name

)

Returns a mutable reference to the category with name name.

Parameters

name	The mmCIF category name (without the leading underscore).

Returns

A mutable reference to the matching category.

Exceptions

Base::ItemNotFound

if no matching category exists.

getCategory() [4/4]

const Category& CDPL::Biomol::MMCIFData::getCategory

(

const std::string &

name

)

const

Returns a const reference to the category with name name.

Parameters

name	The mmCIF category name (without the leading underscore).

Returns

A const reference to the matching category.

Exceptions

Base::ItemNotFound

if no matching category exists.

findCategory() [1/2]

const Category* CDPL::Biomol::MMCIFData::findCategory

(

const std::string &

name

)

const

Returns a pointer to the category with name name, or nullptr if no matching category exists.

Parameters

name	The mmCIF category name (without the leading underscore).

Returns

A const pointer to the matching category, or nullptr.

findCategory() [2/2]

Category* CDPL::Biomol::MMCIFData::findCategory

(

const std::string &

name

)

Returns a mutable pointer to the category with name name, or nullptr if no matching category exists.

Parameters

name	The mmCIF category name (without the leading underscore).

Returns

A mutable pointer to the matching category, or nullptr.

lastCategory() [1/2]

const Category& CDPL::Biomol::MMCIFData::lastCategory

(

)

const

Returns a const reference to the last category of the data record.

Returns

A const reference to the last category.

Exceptions

Base::OperationFailed

if the data record is empty.

lastCategory() [2/2]

Category& CDPL::Biomol::MMCIFData::lastCategory

(

)

Returns a mutable reference to the last category of the data record.

Returns

A mutable reference to the last category.

Exceptions

Base::OperationFailed

if the data record is empty.

addCategory()

Category& CDPL::Biomol::MMCIFData::addCategory	(	const std::string &	name,
		bool	front = false
	)

Adds a new (empty) category with name name to the data record.

If a category with the given name already exists, no new category is added and a reference to the existing category is returned.

Parameters

name	The mmCIF category name (without the leading underscore).
front	If true, the new category is inserted at the front of the category list; if false, it is appended.

Returns

A mutable reference to the added (or pre-existing) category.

removeCategory() [1/3]

CategoryIterator CDPL::Biomol::MMCIFData::removeCategory

(

const CategoryIterator &

it

)

Removes the category pointed to by the iterator it.

Parameters

it	An iterator pointing to the category to remove.

Returns

An iterator pointing to the category immediately following the removed one.

removeCategory() [2/3]

bool CDPL::Biomol::MMCIFData::removeCategory

(

const std::string &

name

)

Removes the category with name name.

Parameters

name	The mmCIF category name (without the leading underscore).

Returns

true if a matching category was removed, and false if no such category existed.

removeCategory() [3/3]

void CDPL::Biomol::MMCIFData::removeCategory

(

std::size_t

index

)

Removes the category at the zero-based index index.

Parameters

index

The zero-based category index.

Exceptions

Base::IndexError

if the number of categories is zero or index is not in the range [0, getNumCategories() - 1].

swap()

void CDPL::Biomol::MMCIFData::swap

(

MMCIFData &

data

)

Swaps the contents of this data record with those of data.

Parameters

data	The other data record to swap with.

getCategoriesBegin() [1/2]

ConstCategoryIterator CDPL::Biomol::MMCIFData::getCategoriesBegin

(

)

const

Returns a constant iterator pointing to the beginning of the category list.

Returns

A constant iterator to the first category.

getCategoriesBegin() [2/2]

CategoryIterator CDPL::Biomol::MMCIFData::getCategoriesBegin

(

)

Returns a mutable iterator pointing to the beginning of the category list.

Returns

A mutable iterator to the first category.

getCategoriesEnd() [1/2]

ConstCategoryIterator CDPL::Biomol::MMCIFData::getCategoriesEnd

(

)

const

Returns a constant iterator pointing one past the last category.

Returns

A constant iterator to the end of the category list.

getCategoriesEnd() [2/2]

CategoryIterator CDPL::Biomol::MMCIFData::getCategoriesEnd

(

)

Returns a mutable iterator pointing one past the last category.

Returns

A mutable iterator to the end of the category list.

begin() [1/2]

ConstCategoryIterator CDPL::Biomol::MMCIFData::begin

(

)

const

Returns a constant iterator pointing to the beginning of the category list (alias of getCategoriesBegin()).

Returns

A constant iterator to the first category.

begin() [2/2]

CategoryIterator CDPL::Biomol::MMCIFData::begin

(

)

Returns a mutable iterator pointing to the beginning of the category list (alias of getCategoriesBegin()).

Returns

A mutable iterator to the first category.

end() [1/2]

ConstCategoryIterator CDPL::Biomol::MMCIFData::end

(

)

const

Returns a constant iterator pointing one past the last category (alias of getCategoriesEnd()).

Returns

A constant iterator to the end of the category list.

end() [2/2]

CategoryIterator CDPL::Biomol::MMCIFData::end

(

)

Returns a mutable iterator pointing one past the last category (alias of getCategoriesEnd()).

Returns

A mutable iterator to the end of the category list.

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

• MMCIFData.hpp