rxdock::BaseMolecularFileSource Class Reference

Inheritance diagram for rxdock::BaseMolecularFileSource:

Public Member Functions
RBTDLL_EXPORT	BaseMolecularFileSource (const std::string &fileName, const std::string &sourceName)
	BaseMolecularFileSource (const std::string &fileName, const std::string &strRecDelim, const std::string &sourceName)
void	Reset ()
int	GetNumTitles ()
int	GetNumAtoms ()
int	GetNumBonds ()
int	GetNumSegments ()
std::vector< std::string >	GetTitleList ()
AtomList	GetAtomList ()
BondList	GetBondList ()
SegmentMap	GetSegmentMap ()
virtual int	GetNumData ()
virtual std::vector< std::string >	GetDataFieldList ()
virtual StringVariantMap	GetDataMap ()
virtual bool	isDataFieldPresent (const std::string &strDataField)
virtual Variant	GetDataValue (const std::string &strDataField)
SegmentMap	GetSegmentFilterMap ()
RBTDLL_EXPORT void	SetSegmentFilterMap (const SegmentMap &segmentFilterMap)
void	ClearSegmentFilterMap ()
bool	isSegmentFilterMapDefined ()
Public Member Functions inherited from rxdock::BaseFileSource
	BaseFileSource (const std::string &fileName)
	BaseFileSource (const std::string &fileName, const std::string &strRecDelim)
RBTDLL_EXPORT std::string	GetFileName ()
void	SetFileName (const std::string &fileName)
bool	StatusOK ()
RBTDLL_EXPORT Error	Status ()
RBTDLL_EXPORT bool	FileStatusOK ()
Error	FileStatus ()
bool	isMultiRecordSupported ()
RBTDLL_EXPORT void	NextRecord ()
void	Rewind ()
RBTDLL_EXPORT std::size_t	GetEstimatedNumRecords ()
Public Member Functions inherited from rxdock::BaseMolecularDataSource
	BaseMolecularDataSource (std::string strName)
std::string	GetName ()
virtual bool	isTitleListSupported ()
virtual bool	isAtomListSupported ()
virtual bool	isCoordinatesSupported ()
virtual bool	isBondListSupported ()
virtual void	Reset ()=0
virtual int	GetNumTitles ()=0
virtual int	GetNumAtoms ()=0
virtual int	GetNumBonds ()=0
virtual int	GetNumSegments ()=0
virtual std::vector< std::string >	GetTitleList ()=0
virtual AtomList	GetAtomList ()=0
virtual BondList	GetBondList ()=0
virtual SegmentMap	GetSegmentMap ()=0
virtual bool	isDataSupported ()
virtual int	GetNumData ()=0
virtual std::vector< std::string >	GetDataFieldList ()=0
virtual StringVariantMap	GetDataMap ()=0
virtual bool	isDataFieldPresent (const std::string &strDataField)=0
virtual Variant	GetDataValue (const std::string &strDataField)=0

Protected Member Functions
void	ClearMolCache ()
void	RemoveAtom (AtomPtr spAtom)
void	RenumberAtomsAndBonds ()
void	SetupPartialIonicGroups (AtomList &atoms, ParameterFileSourcePtr spParamSource)
Protected Member Functions inherited from rxdock::BaseFileSource
virtual void	Parse ()=0
void	Read (bool aDelimiterAtEnd=true)

Protected Attributes
std::vector< std::string >	m_titleList
AtomList	m_atomList
BondList	m_bondList
SegmentMap	m_segmentMap
StringVariantMap	m_dataMap
Protected Attributes inherited from rxdock::BaseFileSource
bool	m_bParsedOK
FileRecList	m_lineRecs

Friends
void	to_json (json &j, const BaseMolecularFileSource &baseMolFilSrc)
void	from_json (const json &j, BaseMolecularFileSource &baseMolFilSrc)

Member Function Documentation

GetAtomList()

AtomList BaseMolecularFileSource::GetAtomList ( )

virtual

Implements rxdock::BaseMolecularDataSource.

GetBondList()

BondList BaseMolecularFileSource::GetBondList ( )

virtual

Implements rxdock::BaseMolecularDataSource.

GetDataFieldList()

std::vector< std::string > BaseMolecularFileSource::GetDataFieldList ( )

virtual

Implements rxdock::BaseMolecularDataSource.

GetDataMap()

StringVariantMap BaseMolecularFileSource::GetDataMap ( )

virtual

Implements rxdock::BaseMolecularDataSource.

GetDataValue()

Variant BaseMolecularFileSource::GetDataValue ( const std::string &  strDataField )

virtual

Implements rxdock::BaseMolecularDataSource.

GetNumAtoms()

int BaseMolecularFileSource::GetNumAtoms ( )

virtual

Implements rxdock::BaseMolecularDataSource.

GetNumBonds()

int BaseMolecularFileSource::GetNumBonds ( )

virtual

Implements rxdock::BaseMolecularDataSource.

GetNumData()

int BaseMolecularFileSource::GetNumData ( )

virtual

Implements rxdock::BaseMolecularDataSource.

GetNumSegments()

int BaseMolecularFileSource::GetNumSegments ( )

virtual

Implements rxdock::BaseMolecularDataSource.

GetNumTitles()

int BaseMolecularFileSource::GetNumTitles ( )

virtual

Implements rxdock::BaseMolecularDataSource.

GetSegmentMap()

SegmentMap BaseMolecularFileSource::GetSegmentMap ( )

virtual

Implements rxdock::BaseMolecularDataSource.

GetTitleList()

std::vector< std::string > BaseMolecularFileSource::GetTitleList ( )

virtual

Implements rxdock::BaseMolecularDataSource.

isDataFieldPresent()

bool BaseMolecularFileSource::isDataFieldPresent ( const std::string &  strDataField )

virtual

Implements rxdock::BaseMolecularDataSource.

Reset()

void BaseMolecularFileSource::Reset ( )

virtual

Implements rxdock::BaseMolecularDataSource.

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

• BaseMolecularFileSource.h
• BaseMolecularFileSource.cxx