rxdock::MOL2FileSource Class Reference

Inheritance diagram for rxdock::MOL2FileSource:

Public Member Functions
	MOL2FileSource (const std::string &fileName, bool bImplHydrogens=true)
bool	isTitleListSupported ()
bool	isAtomListSupported ()
bool	isCoordinatesSupported ()
bool	isBondListSupported ()
bool	isDataSupported ()
Public Member Functions inherited from rxdock::BaseMolecularFileSource
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

Static Public Attributes
static const std::string	_CT = "MOL2FileSource"
static const std::string	_TRIPOS_DELIM = "@<TRIPOS>"
static const unsigned int	_TRIPOS_DELIM_SIZE
static const std::string	_IDS_MOL2_RECDELIM = "@<TRIPOS>MOLECULE"

Protected Member Functions
virtual void	Parse ()
Protected Member Functions inherited from rxdock::BaseMolecularFileSource
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)

Friends
void	to_json (json &j, const MOL2FileSource &mol2FileSrc)
void	from_json (const json &j, MOL2FileSource &mol2FileSrc)

Additional Inherited Members
Protected Attributes inherited from rxdock::BaseMolecularFileSource
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

Member Function Documentation

isAtomListSupported()

bool rxdock::MOL2FileSource::isAtomListSupported ( )

inlinevirtual

Reimplemented from rxdock::BaseMolecularDataSource.

isBondListSupported()

bool rxdock::MOL2FileSource::isBondListSupported ( )

inlinevirtual

Reimplemented from rxdock::BaseMolecularDataSource.

isCoordinatesSupported()

bool rxdock::MOL2FileSource::isCoordinatesSupported ( )

inlinevirtual

Reimplemented from rxdock::BaseMolecularDataSource.

isDataSupported()

bool rxdock::MOL2FileSource::isDataSupported ( )

inlinevirtual

Reimplemented from rxdock::BaseMolecularDataSource.

isTitleListSupported()

bool rxdock::MOL2FileSource::isTitleListSupported ( )

inlinevirtual

Reimplemented from rxdock::BaseMolecularDataSource.

Parse()

void MOL2FileSource::Parse ( void  )

protectedvirtual

Implements rxdock::BaseFileSource.

Member Data Documentation

_TRIPOS_DELIM_SIZE

const unsigned int MOL2FileSource::_TRIPOS_DELIM_SIZE

static

Initial value:

=
    MOL2FileSource::_TRIPOS_DELIM.size()

---

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

• MOL2FileSource.h
• MOL2FileSource.cxx