BALL::PDBInfo Class Reference

#include <BALL/FORMAT/PDBInfo.h>

Inheritance diagram for BALL::PDBInfo:

[legend]

List of all members.

Public Member Functions
Constructors and Destructor
	PDBInfo ()
	PDBInfo (const PDBInfo &pdbi)
virtual	~PDBInfo ()
virtual void	clear ()
	Reset all attributes to their initial state.
PDBInfo &	operator= (const PDBInfo &rhs)
bool	operator== (const PDBInfo &rhs) const
	Equality operator.
bool	operator!= (const PDBInfo &rhs) const
	Inequality operator.
PDBRecords &	getSkippedRecords ()
	Return the unparsed records.
const PDBRecords &	getSkippedRecords () const
	Return the unparsed records.
PDBRecords &	getInvalidRecords ()
	Return the unparsed records.
const PDBRecords &	getInvalidRecords () const
	Return the unparsed records.
const String &	getFilename () const
	Return the filename.
void	setFilename (const String &filename)
	Set the filename.
const String &	getID () const
	Return the PDB ID.
void	setID (const String &id)
	Set the PDB ID.
Size	getNumberOfRecords () const
	Return the total number of records read.
void	setNumberOfRecords (Size n)
	Set the number of records.
Size	getNumberOfModels () const
	Return the number of models.
Size &	getNumberOfModels ()
	Return the number of models.
void	setNumberOfModels (Size n)
	Set the number of models.
Position	getCurrentModel () const
	Return the number of the last model read.
Position &	getCurentModel ()
	Return the number of the last model read.
void	setCurrentModel (Position n)
	Set the number of the model read.
Size	getNumberOfATOMRecords () const
	Return the number of atom records read.
Size &	getNumberOfATOMRecords ()
	Return the number of atom records read.
void	setNumberOfATOMRecords (Size n)
	Set the number of atom records read.
Size	getNumberOfHETATMRecords () const
	Return the number of hetatm records read.
Size &	getNumberOfHETATMRecords ()
	Return the number of hetatm records read.
void	setNumberOfHETATMRecords (Size n)
	Set the number of hetatm records read.
const String &	getName () const
	Return the name of the system as contained in the HEADER record.
void	setName (const String &name)
	Set the name of the system. This is written to the HEADER record (truncated!).
std::list< Position >	getRecordIndices (PDB::RecordType record) const
Storable Interface
void	persistentWrite (PersistenceManager &pm, const char *name) const
void	persistentRead (PersistenceManager &pm)
Protected Attributes
PDBRecords	skipped_records_
	Skipped PDB records (not parsed).
PDBRecords	invalid_records_
	Invalid PDB records (tried to parse, but failed).
String	filename_
	Filename.
String	id_
	PDB ID.
String	name_
	Name.
Size	number_of_records_
	Total file size in bytes.
Size	number_of_models_
	Total number of models.
Position	model_read_
	Model last read.
Size	number_of_atom_records_
	Number of ATOM records.
Size	number_of_hetatm_records_
	Number of HETATM records.

---

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.

const PDBRecords& BALL::PDBInfo::getInvalidRecords

(

)

const [inline]

Return the unparsed records.

Definition at line 76 of file PDBInfo.h.

PDBRecords& BALL::PDBInfo::getInvalidRecords

(

)

[inline]

Return the unparsed records.

Definition at line 74 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

(

)

[inline]

Return the number of atom records read.

Definition at line 104 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::getNumberOfHETATMRecords

(

)

[inline]

Return the number of hetatm records read.

Definition at line 110 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::getNumberOfModels

(

)

[inline]

Return the number of models.

Definition at line 92 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::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.

const PDBRecords& BALL::PDBInfo::getSkippedRecords

(

)

const [inline]

Return the unparsed records.

Definition at line 72 of file PDBInfo.h.

PDBRecords& BALL::PDBInfo::getSkippedRecords

(

)

[inline]

Return the unparsed records.

Accessors

Definition at line 70 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.