stormm::structure::MdlMolAtomList Class Reference

An atom list entry (this object can be assembled either from one of the deprecated V2000 format lines after the bonds block, or from one of the "M ALS" properties) More...

#include <mdlmol_atomlist.h>

Public Member Functions
int	getEntryCount () const
	Get the number of element (atomic number) entries.
int	getEntry (int index) const
	Get one of the elemental entries.
bool	applyToExclusions () const
	Get a TRUE or FALSE reading on whether this atom list pertains to exclusions.
char	getExclusionCode () const
	Get the coded letter for a V2000 atom list block entry detailing the exclusion behavior.
int	getAttachmentPoint () const
	Get the central atom to which all listed elements will attach.
	MdlMolAtomList (const std::vector< int > &atomic_numbers_in={}, bool exclusions_in=false, int atom_attachment_in=0)
	The constructor can take all member variables (and all come with default values to let this form of the constructor serve as the blank object constructor), or a pointer to the line of a text file from which the information shall come.
	MdlMolAtomList (const TextFile &tf, int line_number, const std::string &title=std::string(""))
	MdlMolAtomList (const MdlMolAtomList &original)=default
	The default copy and move constructors, as well as copy and move assignment operators, are applicable to this object which has no const members or pointers to repair.
	MdlMolAtomList (MdlMolAtomList &&original)=default
MdlMolAtomList &	operator= (const MdlMolAtomList &other)=default
MdlMolAtomList &	operator= (MdlMolAtomList &&other)=default

Detailed Description

An atom list entry (this object can be assembled either from one of the deprecated V2000 format lines after the bonds block, or from one of the "M ALS" properties)

Constructor & Destructor Documentation

MdlMolAtomList()

stormm::structure::MdlMolAtomList::MdlMolAtomList	(	const std::vector< int > &	atomic_numbers_in = {},
		bool	exclusions_in = false,
		int	atom_attachment_in = 0 )

The constructor can take all member variables (and all come with default values to let this form of the constructor serve as the blank object constructor), or a pointer to the line of a text file from which the information shall come.

Parameters

tf	Text of the original .sdf or .mol file, read into RAM
line_number	Number of the line on which to read the data
title	The title of the structure, if known, for error tracing purposes

Member Function Documentation

getEntry()

int stormm::structure::MdlMolAtomList::getEntry

(

int

index

)

const

Get one of the elemental entries.

Parameters

index

The entry of interest

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

• src/MoleculeFormat/mdlmol_atomlist.h
• src/MoleculeFormat/mdlmol_atomlist.cpp