RxDock: rxdock::MdlFileSource Class Reference

Inheritance diagram for rxdock::MdlFileSource:

Public Member Functions
RBTDLL_EXPORT	MdlFileSource (const std::string &fileName, bool bPosIonisable=true, bool bNegIonisable=true, bool bImplHydrogens=true)

virtual bool	isTitleListSupported ()

virtual bool	isAtomListSupported ()

virtual bool	isCoordinatesSupported ()

virtual bool	isBondListSupported ()

virtual 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

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 MdlFileSource &mdlFileSrc)

void	from_json (const json &j, MdlFileSource &mdlFileSrc)

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