#include <BALL/FORMAT/PDBInfo.h>

Inheritance diagram for BALL::PDBInfo:

Public Member Functions
Constructors and Destructor
	PDBInfo ()

	PDBInfo (const PDBInfo &pdbi)

virtual	~PDBInfo ()

virtual void	clear ()
	Reset all attributes to their initial state. More...


PDBInfo &	operator= (const PDBInfo &rhs)


bool	operator== (const PDBInfo &rhs) const
	Equality operator. More...

bool	operator!= (const PDBInfo &rhs) const
	Inequality operator. More...


PDBRecords &	getSkippedRecords ()
	Return the unparsed records. More...

const PDBRecords &	getSkippedRecords () const
	Return the unparsed records. More...

PDBRecords &	getInvalidRecords ()
	Return the unparsed records. More...

const PDBRecords &	getInvalidRecords () const
	Return the unparsed records. More...

const String &	getFilename () const
	Return the filename. More...

void	setFilename (const String &filename)
	Set the filename. More...

const String &	getID () const
	Return the PDB ID. More...

void	setID (const String &id)
	Set the PDB ID. More...

Size	getNumberOfRecords () const
	Return the total number of records read. More...

void	setNumberOfRecords (Size n)
	Set the number of records. More...

Size	getNumberOfModels () const
	Return the number of models. More...

Size &	getNumberOfModels ()
	Return the number of models. More...

void	setNumberOfModels (Size n)
	Set the number of models. More...

Position	getCurrentModel () const
	Return the number of the last model read. More...

Position &	getCurentModel ()
	Return the number of the last model read. More...

void	setCurrentModel (Position n)
	Set the number of the model read. More...

Size	getNumberOfATOMRecords () const
	Return the number of atom records read. More...

Size &	getNumberOfATOMRecords ()
	Return the number of atom records read. More...

void	setNumberOfATOMRecords (Size n)
	Set the number of atom records read. More...

Size	getNumberOfHETATMRecords () const
	Return the number of hetatm records read. More...

Size &	getNumberOfHETATMRecords ()
	Return the number of hetatm records read. More...

void	setNumberOfHETATMRecords (Size n)
	Set the number of hetatm records read. More...

const String &	getName () const
	Return the name of the system as contained in the HEADER record. More...

void	setName (const String &name)
	Set the name of the system. This is written to the HEADER record (truncated!). More...

std::list< Position >	getRecordIndices (PDB::RecordType record) const

Storable Interface
void	persistentWrite (PersistenceManager &pm, const char *name) const

void	persistentRead (PersistenceManager &pm)

Public Member Functions inherited from BALL::PersistentObject
	PersistentObject ()

virtual	~PersistentObject ()

PersistenceManager &	operator>> (PersistenceManager &pm) const

virtual void	finalize ()

Public Member Functions inherited from BALL::Object
	Object ()
	Default constructor. More...

	Object (const Object &object)
	Copy constructor. More...

virtual	~Object ()
	Destructor. More...

const Object &	operator= (const Object &)

bool	operator== (const Object &object) const

bool	operator!= (const Object &object) const

bool	operator< (const Object &object) const

bool	operator<= (const Object &object) const

bool	operator>= (const Object &object) const

bool	operator> (const Object &object) const

int	compare (const Object &object) const

virtual bool	isValid () const

virtual void	dump (::std::ostream &s=std::cout, Size depth=0) const

Handle	getHandle () const

Public Member Functions inherited from BALL::AutoDeletable
virtual	~AutoDeletable ()

void *	operator new (size_t size)

void	operator delete (void *ptr)

void *	operator new (size_t size, void *ptr)

void	operator delete (void ptr, void )

bool	isAutoDeletable () const

void	setAutoDeletable (bool enable)

Protected Attributes
PDBRecords	skipped_records_
	Skipped PDB records (not parsed) More...

PDBRecords	invalid_records_
	Invalid PDB records (tried to parse, but failed) More...

String	filename_
	Filename. More...

String	id_
	PDB ID. More...

String	name_
	Name. More...

Size	number_of_records_
	Total file size in bytes. More...

Size	number_of_models_
	Total number of models. More...

Position	model_read_
	Model last read. More...

Size	number_of_atom_records_
	Number of ATOM records. More...

Size	number_of_hetatm_records_
	Number of HETATM records. More...

Additional Inherited Members
Static Public Member Functions inherited from BALL::Object
static Handle	getNextHandle ()

static Handle	getNewHandle ()

Static Public Member Functions inherited from BALL::AutoDeletable
static void	clearLastPtr ()

Protected Member Functions inherited from BALL::AutoDeletable
	AutoDeletable ()

	AutoDeletable (const AutoDeletable &auto_deletable, bool deep=false)

Detailed Description

PDB information class. This class contains holds summary information on a PDB file read by GenericPDBFile or PDBFile as well as unparse records.

Definition at line 31 of file PDBInfo.h.

Constructor & Destructor Documentation

BALL::PDBInfo::PDBInfo ( )

BALL::PDBInfo::PDBInfo ( const PDBInfo & pdbi )

virtual BALL::PDBInfo::~PDBInfo ( )

virtual

Member Function Documentation

virtual void BALL::PDBInfo::clear ( )

virtual

Reset all attributes to their initial state.

Reimplemented from BALL::Object.

Position& BALL::PDBInfo::getCurentModel ( )

inline

Return the number of the last model read.

Definition at line 98 of file PDBInfo.h.

Position BALL::PDBInfo::getCurrentModel ( ) const

inline

Return the number of the last model read.

Definition at line 96 of file PDBInfo.h.

const String& BALL::PDBInfo::getFilename ( ) const

inline

Return the filename.

Definition at line 78 of file PDBInfo.h.

const String& BALL::PDBInfo::getID ( ) const

inline

Return the PDB ID.

Definition at line 82 of file PDBInfo.h.

PDBRecords& BALL::PDBInfo::getInvalidRecords ( )

inline

Return the unparsed records.

Definition at line 74 of file PDBInfo.h.

const PDBRecords& BALL::PDBInfo::getInvalidRecords ( ) const

inline

Return the unparsed records.

Definition at line 76 of file PDBInfo.h.

const String& BALL::PDBInfo::getName ( ) const

inline

Return the name of the system as contained in the HEADER record.

Definition at line 114 of file PDBInfo.h.

Size BALL::PDBInfo::getNumberOfATOMRecords ( ) const

inline

Return the number of atom records read.

Definition at line 102 of file PDBInfo.h.

Size& BALL::PDBInfo::getNumberOfATOMRecords ( )

inline

Return the number of atom records read.

Definition at line 104 of file PDBInfo.h.

Size BALL::PDBInfo::getNumberOfHETATMRecords ( ) const

inline

Return the number of hetatm records read.

Definition at line 108 of file PDBInfo.h.

Size& BALL::PDBInfo::getNumberOfHETATMRecords ( )

inline

Return the number of hetatm records read.

Definition at line 110 of file PDBInfo.h.

Size BALL::PDBInfo::getNumberOfModels ( ) const

inline

Return the number of models.

Definition at line 90 of file PDBInfo.h.

Size& BALL::PDBInfo::getNumberOfModels ( )

inline

Return the number of models.

Definition at line 92 of file PDBInfo.h.

Size BALL::PDBInfo::getNumberOfRecords ( ) const

inline

Return the total number of records read.

Definition at line 86 of file PDBInfo.h.

std::list<Position> BALL::PDBInfo::getRecordIndices ( PDB::RecordType record ) const

Return a list of indices matchin a specific record type. This list is constructed by a linear search over all records currently stored in the skipped indices.

PDBRecords& BALL::PDBInfo::getSkippedRecords ( )

inline

Return the unparsed records.

Accessors

Definition at line 70 of file PDBInfo.h.

const PDBRecords& BALL::PDBInfo::getSkippedRecords ( ) const

inline

Return the unparsed records.

Definition at line 72 of file PDBInfo.h.

bool BALL::PDBInfo::operator!= ( const PDBInfo & rhs ) const

Inequality operator.

PDBInfo& BALL::PDBInfo::operator= ( const PDBInfo & rhs )

Assignment

bool BALL::PDBInfo::operator== ( const PDBInfo & rhs ) const

Equality operator.

Predicates

void BALL::PDBInfo::persistentRead ( PersistenceManager & pm )

virtual

Persistent stream reading.

Reimplemented from BALL::PersistentObject.

void BALL::PDBInfo::persistentWrite	(	PersistenceManager &	pm,
		const char *	name
	)		const

virtual

Persistent stream writing.

Reimplemented from BALL::PersistentObject.

void BALL::PDBInfo::setCurrentModel ( Position n )

inline

Set the number of the model read.

Definition at line 100 of file PDBInfo.h.

void BALL::PDBInfo::setFilename ( const String & filename )

inline

Set the filename.

Definition at line 80 of file PDBInfo.h.

void BALL::PDBInfo::setID ( const String & id )

inline

Set the PDB ID.

Definition at line 84 of file PDBInfo.h.

void BALL::PDBInfo::setName ( const String & name )

inline

Set the name of the system. This is written to the HEADER record (truncated!).

Definition at line 116 of file PDBInfo.h.

void BALL::PDBInfo::setNumberOfATOMRecords ( Size n )

inline

Set the number of atom records read.

Definition at line 106 of file PDBInfo.h.

void BALL::PDBInfo::setNumberOfHETATMRecords ( Size n )

inline

Set the number of hetatm records read.

Definition at line 112 of file PDBInfo.h.

void BALL::PDBInfo::setNumberOfModels ( Size n )

inline

Set the number of models.

Definition at line 94 of file PDBInfo.h.

void BALL::PDBInfo::setNumberOfRecords ( Size n )

inline

Set the number of records.

Definition at line 88 of file PDBInfo.h.

Member Data Documentation

String BALL::PDBInfo::filename_

protected

Filename.

Definition at line 147 of file PDBInfo.h.

String BALL::PDBInfo::id_

protected

PDB ID.

Definition at line 149 of file PDBInfo.h.

PDBRecords BALL::PDBInfo::invalid_records_

protected

Invalid PDB records (tried to parse, but failed)

Definition at line 145 of file PDBInfo.h.

Position BALL::PDBInfo::model_read_

protected

Model last read.

Definition at line 157 of file PDBInfo.h.

String BALL::PDBInfo::name_

protected

Name.

Definition at line 151 of file PDBInfo.h.

Size BALL::PDBInfo::number_of_atom_records_

protected

Number of ATOM records.

Definition at line 159 of file PDBInfo.h.

Size BALL::PDBInfo::number_of_hetatm_records_

protected

Number of HETATM records.

Definition at line 161 of file PDBInfo.h.

Size BALL::PDBInfo::number_of_models_

protected

Total number of models.

Definition at line 155 of file PDBInfo.h.

Size BALL::PDBInfo::number_of_records_

protected

Total file size in bytes.

Definition at line 153 of file PDBInfo.h.

PDBRecords BALL::PDBInfo::skipped_records_

protected

Skipped PDB records (not parsed)

Definition at line 143 of file PDBInfo.h.

Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation