CDPL.Biomol.MMCIFData Class Reference

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

Inheritance diagram for CDPL.Biomol.MMCIFData:

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 Member Functions
None	__init__ ()
	Constructs an empty MMCIFData instance with an empty data-block ID.
None	__init__ (MMCIFData data)
	Initializes a copy of the MMCIFData instance data. More...
None	__init__ (str id)
	Constructs an empty MMCIFData instance with the data-block ID id. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
str	getID ()
	Returns the mmCIF data-block ID. More...
None	setID (str id)
	Sets the mmCIF data-block ID to id. More...
int	getNumCategories ()
	Returns the number of categories in the data record. More...
MMCIFData	assign (MMCIFData data)
	Replaces the current state of self with a copy of the state of the MMCIFData instance data. More...
None	swap (MMCIFData data)
	Swaps the contents of this data record with those of data. More...
None	clear ()
	Removes all categories from the data record (without changing the data-block ID).
Category	findCategory (str name)
	Returns a mutable reference to the category with name name, or nullptr if no matching category exists. More...
Category	addCategory (str name, bool front=False)
	Adds a new (empty) category with name name to the data record. More...
Category	getCategory (str name)
	Returns a reference to the category with name name. More...
Category	getCategory (int index)
	Returns a reference to the category at the zero-based index index. More...
Category	lastCategory ()
	Returns a mutable reference to the last category of the data record. More...
bool	removeCategory (str name)
	Removes the category with name name. More...
None	removeCategory (int index)
	Removes the category at the zero-based index index. More...
int	__len__ ()
Category	__getitem__ (str name)
Category	__getitem__ (int index)
bool	__delitem__ (str name)
None	__delitem__ (int index)
bool	__contains__ (str name)
	Returns the result of the membership test operation name in self. More...
object	__str__ ()
	Returns a string representation of the MMCIFData instance. More...

Properties
	objectID = property(getObjectID)
	numCategories = property(getNumCategories)
	id = property(getID, setID)

Detailed Description

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

Since

1.2

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Biomol.MMCIFData.__init__

(

MMCIFData

data

)

Initializes a copy of the MMCIFData instance data.

Parameters

data	The MMCIFData instance to copy.

__init__() [2/2]

None CDPL.Biomol.MMCIFData.__init__

(

str

id

)

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

Parameters

id	The mmCIF data-block ID.

Member Function Documentation

getObjectID()

int CDPL.Biomol.MMCIFData.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python MMCIFData instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two MMCIFData instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns

The numeric ID of the internally referenced C++ class instance.

getID()

str CDPL.Biomol.MMCIFData.getID

(

)

Returns the mmCIF data-block ID.

Returns

A reference to the data-block ID.

setID()

None CDPL.Biomol.MMCIFData.setID

(

str

id

)

Sets the mmCIF data-block ID to id.

Parameters

id	The new data-block ID.

getNumCategories()

int CDPL.Biomol.MMCIFData.getNumCategories

(

)

Returns the number of categories in the data record.

Returns

The category count.

assign()

MMCIFData CDPL.Biomol.MMCIFData.assign

(

MMCIFData

data

)

Replaces the current state of self with a copy of the state of the MMCIFData instance data.

Parameters

data	The MMCIFData instance to copy.

Returns

self

swap()

None 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.

findCategory()

Category CDPL.Biomol.MMCIFData.findCategory

(

str

name

)

Returns a mutable reference 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 reference to the matching category, or nullptr.

addCategory()

Category CDPL.Biomol.MMCIFData.addCategory	(	str	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.

getCategory() [1/2]

Category CDPL.Biomol.MMCIFData.getCategory

(

str

name

)

Returns a reference to the category with name name.

Parameters

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

Returns

A reference to the matching category.

Exceptions

Base.ItemNotFound

if no matching category exists.

getCategory() [2/2]

Category CDPL.Biomol.MMCIFData.getCategory

(

int

index

)

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

Parameters

index

The zero-based category index.

Returns

A reference to the category.

Exceptions

Base.IndexError

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

lastCategory()

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.

removeCategory() [1/2]

bool CDPL.Biomol.MMCIFData.removeCategory

(

str

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() [2/2]

None CDPL.Biomol.MMCIFData.removeCategory

(

int

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].

__len__()

int CDPL.Biomol.MMCIFData.__len__

(

)

Returns

__getitem__() [1/2]

Category CDPL.Biomol.MMCIFData.__getitem__

(

str

name

)

Parameters

name

Returns

__getitem__() [2/2]

Category CDPL.Biomol.MMCIFData.__getitem__

(

int

index

)

Parameters

index

Returns

__delitem__() [1/2]

bool CDPL.Biomol.MMCIFData.__delitem__

(

str

name

)

Parameters

name

Returns

__delitem__() [2/2]

None CDPL.Biomol.MMCIFData.__delitem__

(

int

index

)

Parameters

index

__contains__()

bool CDPL.Biomol.MMCIFData.__contains__

(

str

name

)

Returns the result of the membership test operation name in self.

Parameters

name	The value to test for membership.

Returns

The result of the membership test operation.

__str__()

object CDPL.Biomol.MMCIFData.__str__

(

)

Returns a string representation of the MMCIFData instance.

Returns

The generated string representation.