nuri::MoleculeReader Class Reference

#include <nuri/fmt/base.h>

Inheritance diagram for nuri::MoleculeReader:

Public Member Functions
	MoleculeReader ()=default
	MoleculeReader (const MoleculeReader &)=delete
MoleculeReader &	operator= (const MoleculeReader &)=delete
	MoleculeReader (MoleculeReader &&) noexcept=default
MoleculeReader &	operator= (MoleculeReader &&) noexcept=default
virtual	~MoleculeReader () noexcept=default
std::vector< std::string >	next ()
	Advance the reader to the next molecule.
virtual ABSL_MUST_USE_RESULT bool	getnext (std::vector< std::string > &block)=0
	Advance the reader to the next molecule.
virtual Molecule	parse (const std::vector< std::string > &block) const =0
	Parse the current block and return the molecule.
virtual bool	bond_valid () const =0
	Test whether the reader implementation can provide valid bond information.
MoleculeStream< MoleculeReader >	stream ()
	Convert the reader to a stream object.

Constructor & Destructor Documentation

MoleculeReader() [1/3]

nuri::MoleculeReader::MoleculeReader ( )

default

MoleculeReader() [2/3]

nuri::MoleculeReader::MoleculeReader ( const MoleculeReader & )

delete

MoleculeReader() [3/3]

nuri::MoleculeReader::MoleculeReader ( MoleculeReader && )

defaultnoexcept

~MoleculeReader()

virtual nuri::MoleculeReader::~MoleculeReader ( )

virtualdefaultnoexcept

Member Function Documentation

bond_valid()

virtual bool nuri::MoleculeReader::bond_valid ( ) const

pure virtual

Test whether the reader implementation can provide valid bond information.

Implemented in nuri::MmcifReader, nuri::Mol2Reader, nuri::PDBReader, nuri::SDFReader, and nuri::SmilesReader.

getnext()

virtual ABSL_MUST_USE_RESULT bool nuri::MoleculeReader::getnext ( std::vector< std::string > & block )

pure virtual

Advance the reader to the next molecule.

Parameters

block

The block containing the next molecule. If true is returned, pre-existing contents of the block are discarded. Otherwise, the block is in a valid but unspecified state.

Returns

true if the reader has successfully advanced to the next molecule, false otherwise.

Note

The name of this method is loosely based on the std::getline() function due to its similar semantics. The name also prevents name collision with the (non-virtual) next() method when subclasses override this method.

Implemented in nuri::MmcifReader, nuri::Mol2Reader, nuri::PDBReader, nuri::SDFReader, and nuri::SmilesReader.

next()

std::vector< std::string > nuri::MoleculeReader::next ( )

inline

Advance the reader to the next molecule.

Returns

The next block containing the next molecule. If the stream is at the end, an empty block is returned.

operator=() [1/2]

MoleculeReader & nuri::MoleculeReader::operator= ( const MoleculeReader & )

delete

operator=() [2/2]

MoleculeReader & nuri::MoleculeReader::operator= ( MoleculeReader && )

defaultnoexcept

parse()

virtual Molecule nuri::MoleculeReader::parse ( const std::vector< std::string > & block ) const

pure virtual

Parse the current block and return the molecule.

Parameters

block

The block to parse.

Returns

The current molecule.

Note

The returned molecule will be empty if the block is empty.

Implemented in nuri::DefaultReaderImpl< parser >, nuri::DefaultReaderImpl< read_mol2 >, nuri::DefaultReaderImpl< read_pdb >, nuri::DefaultReaderImpl< read_sdf >, nuri::DefaultReaderImpl< read_smiles >, and nuri::MmcifReader.

stream()

MoleculeStream< MoleculeReader > nuri::MoleculeReader::stream ( )

inline

Convert the reader to a stream object.

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

• include/nuri/fmt/base.h